[ { "category": "system.chemical", "uid": "mp-17501", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17501" }, { "name": "ICSD", "value": "416326" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17501" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium discandium telluride" ], "chemicalFormula": "Ba(ScTe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.358173764644669, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 914.3995926185852, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4021156021428567, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0019626696428565182, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.43100000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Sc8Te16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -147.88900686, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17501.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17504", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17504" }, { "name": "ICSD", "value": "16454" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17504" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium tetraarsenoduo-digermanate(III)" ], "chemicalFormula": "Sr3(GeAs2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.630911693016248, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1015.2413731264736, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7984553683333329, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7808999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr12Ge8As16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.46297302, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17504.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17509", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17509" }, { "name": "ICSD", "value": "411119" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17509" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium sodium hexacyanochromate(III)" ], "chemicalFormula": "Rb2NaCr(CN)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0870823213506844, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 639.7252244044355, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26310257511124924, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15407419273437561, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8634000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18750003125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb4Na2Cr2C12N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -240.3188897, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17509.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1751", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1751" }, { "name": "ICSD", "value": "651659" }, { "name": "ICSD", "value": "44718" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1751" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium antimonide (1/1)", "Thorium(III) antimonide" ], "chemicalFormula": "ThSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.07589473764554, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.73140839408863, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9074011949999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.265e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.35106091, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1751.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17512", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17512" }, { "name": "ICSD", "value": "65286" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17512" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc bis(tetrafluoroaurate(III))" ], "chemicalFormula": "Zn(AuF4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.957197568955984, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 340.80998323708985, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7114374426836365, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6950000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zn2Au4F16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.02165884, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17512.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17513", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17513" }, { "name": "ICSD", "value": "411167" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17513" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrabarium tricadmium diterbium sulfide" ], "chemicalFormula": "Tb2Ba4Cd3S10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.910185003103598, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1031.4850040873607, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9853144841557022, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1033000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba8Tb4Cd6S20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -184.13737043, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17513.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17516", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17516" }, { "name": "ICSD", "value": "410781" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17516" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Decacalcium hexakis(phosphate(V)) selenide" ], "chemicalFormula": "Ca10P6SeO24", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1627816735841554, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 551.0493545619214, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2900484016381757, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7474999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3", "name": "Space Group" }, { "scalars": 147, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca10P6Se1O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -292.39728362, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17516.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17518", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17518" }, { "name": "ICSD", "value": "96126" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17518" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Distrontium trinitridotantalate" ], "chemicalFormula": "Sr2TaN3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.056680808233265, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 436.70113739123946, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3344455074400006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4659, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.125e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 127.0, 44.0, 36.0, 0.0, -0.0, 0.0 ], [ 44.0, 144.0, 36.0, 0.0, 14.0, 0.0 ], [ 36.0, 36.0, 120.0, 0.0, 12.0, 0.0 ], [ 0.0, 0.0, 0.0, 28.0, 0.0, 6.0 ], [ -0.0, 14.0, 12.0, 0.0, 38.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.0, 0.0, 37.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.3, -2.4, -2.2, 0.0, 1.7, 0.0 ], [ -2.4, 8.3, -1.5, 0.0, -2.5, 0.0 ], [ -2.2, -1.5, 9.7, 0.0, -2.6, 0.0 ], [ 0.0, 0.0, 0.0, 37.1, 0.0, -6.1 ], [ 1.7, -2.5, -2.6, 0.0, 27.8, 0.0 ], [ 0.0, 0.0, 0.0, -6.1, 0.0, 28.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr8Ta4N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -188.34175235, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17518.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1752", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1752" }, { "name": "ICSD", "value": "20249" }, { "name": "ICSD", "value": "56250" }, { "name": "ICSD", "value": "106796" }, { "name": "ICSD", "value": "639748" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1752" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium silicide (1/2) - HT", "Holmium silicion (1/2)", "Holmium silicide (1/2)" ], "chemicalFormula": "HoSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.455166992925356, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.87650648648698, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5121462266666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08703506833332497, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho1Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.96740092, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1752.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17524", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17524" }, { "name": "ICSD", "value": "23872" }, { "name": "ICSD", "value": "610599" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17524" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Germanium arsenide (1/2)" ], "chemicalFormula": "GeAs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.730927201678179, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 624.726607904813, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.04614694291666647, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7096999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 21.0, 4.0, 17.0, 0.0, 0.0, 0.0 ], [ 4.0, 9.0, 9.0, 0.0, 0.0, 0.0 ], [ 17.0, 9.0, 107.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 57.2, -16.2, -8.0, 0.0, 0.0, 0.0 ], [ -16.2, 121.9, -7.3, 0.0, 0.0, 0.0 ], [ -8.0, -7.3, 11.3, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 163.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 37.2, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 129.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 6.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ge8As16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.61862515, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17524.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17525", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17525" }, { "name": "ICSD", "value": "36277" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17525" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium platinum oxygen (5/3/1)" ], "chemicalFormula": "Nb5Pt3O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.387078068465359, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 285.74529702969375, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9118730529166675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020601582685186415, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb10Pt6O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -162.36946887, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17525.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1753", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1753" }, { "name": "ICSD", "value": "44073" }, { "name": "ICSD", "value": "611478" }, { "name": "ICSD", "value": "601161" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1753" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium(III) arsenide", "Thorium arsenide (1/1)" ], "chemicalFormula": "ThAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.36875702976074, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.406199348297555, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3959556274999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.86191075, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1753.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17532", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17532" }, { "name": "ICSD", "value": "68075" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17532" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium osmium silicide (3/4/12)" ], "chemicalFormula": "Y3(Si3Os)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.303090084460206, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 620.5803057713541, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5648725344736841, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0142454799473688, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2578947368421054e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y6Si24Os8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -280.22275583, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17532.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17534", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17534" }, { "name": "ICSD", "value": "63616" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17534" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium rhenium germanide (2/3/5)" ], "chemicalFormula": "Ho2Ge5Rh3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.223167325900768, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 360.7198855574494, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7761357740000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho4Ge10Rh6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -124.16660309, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17534.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17535", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17535" }, { "name": "ICSD", "value": "615355" }, { "name": "ICSD", "value": "44343" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17535" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ruthenium boride (7/3)" ], "chemicalFormula": "B3Ru7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.552735028775656, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.86303251103905, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14275023199999878, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02563966150000141, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "B6Ru14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -172.66216787, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17535.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17538", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17538" }, { "name": "ICSD", "value": "89607" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17538" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium antimony selenide" ], "chemicalFormula": "K3SbSe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1796659079321925, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 994.2030995655114, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9684337043973211, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2931000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K12Sb4Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.67415394, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17538.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17539", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17539" }, { "name": "ICSD", "value": "9027" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17539" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium octafluorodioxodiarsenate(V)" ], "chemicalFormula": "KAsOF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1140587525156556, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 439.4168345817159, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6048837697871425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7145, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4As4O4F16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -135.62634791, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17539.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1754", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1754" }, { "name": "ICSD", "value": "639296" }, { "name": "ICSD", "value": "639291" }, { "name": "ICSD", "value": "104366" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1754" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury uranium (2/1)" ], "chemicalFormula": "UHg2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.03913590185453, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.57794281745252, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11580529166666646, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11580529166666587, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1177033, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1Hg2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.55430332, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1754.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17546", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17546" }, { "name": "ICSD", "value": "33799" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17546" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium tetraoxoruthenate(VI)" ], "chemicalFormula": "Cs2RuO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.243992105082311, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 674.3561326849072, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.75477983, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5834000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857142642857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs8Ru4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.77799092, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17546.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1755", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1755" }, { "name": "ICSD", "value": "58627" }, { "name": "ICSD", "value": "654236" }, { "name": "ICSD", "value": "150693" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1755" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gold zinc (3/1)" ], "chemicalFormula": "ZnAu3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.739699210834972, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 276.9623834779423, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14042573000000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007019332500000086, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.625e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 146.0, 113.0, 106.0, 0.0, 0.0, 0.0 ], [ 113.0, 167.0, 111.0, 0.0, 0.0, 0.0 ], [ 106.0, 111.0, 153.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 40.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 40.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.4, -7.2, -6.9, 0.0, 0.0, 0.0 ], [ -7.2, 14.7, -5.7, 0.0, 0.0, 0.0 ], [ -6.9, -5.7, 15.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 25.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 38.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zn4Au12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.62617552, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1755.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17552", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17552" }, { "name": "ICSD", "value": "87694" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17552" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium silicate", "Pseudowollastonite (polymorph)" ], "chemicalFormula": "CaSiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.822143572389883, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 410.09470786671426, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.445167075416667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020314518333345966, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7326, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca6Si6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -224.0976944, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17552.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17553", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17553" }, { "name": "ICSD", "value": "76232" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17553" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese titanum silicide (3/2/6)" ], "chemicalFormula": "Ti2Mn4Si5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.2406977171211615, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 288.91664855351036, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35788219716823344, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21567180943181885, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5548163727272727, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti4Mn8Si10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.99442844, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17553.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17558", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17558" }, { "name": "ICSD", "value": "27" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17558" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentacalcium catena-mue-perarsenido-bis(diarsenidogallate)" ], "chemicalFormula": "Ca5(GaAs3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.128923264994383, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 634.9220935208157, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9512226492307685, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10360000000000014, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.384615384615384e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca10Ga4As12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.73895454, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17558.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17559", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17559" }, { "name": "ICSD", "value": "167564" }, { "name": "ICSD", "value": "34692" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17559" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diyttrium titanate - alpha", "Diyttrium titanium oxide" ], "chemicalFormula": "Y2TiO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.604108400564922, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 440.9856179681948, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.875720447864582, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2733, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y8Ti4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -292.02624688, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17559.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1756", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1756" }, { "name": "ICSD", "value": "615584" }, { "name": "ICSD", "value": "615559" }, { "name": "ICSD", "value": "81546" }, { "name": "ICSD", "value": "615564" }, { "name": "ICSD", "value": "615568" }, { "name": "ICSD", "value": "615572" }, { "name": "ICSD", "value": "615576" }, { "name": "ICSD", "value": "615582" }, { "name": "ICSD", "value": "24703" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1756" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Thorium hexaboride", "Thorium octahedro-hexaboride", "Thorium boride (1/6)" ], "chemicalFormula": "ThB6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.097319317897508, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.46576944757933, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4856346657142855, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2714285714285714e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 507.0, 41.0, 41.0, 0.0, 0.0, 0.0 ], [ 41.0, 507.0, 41.0, 0.0, 0.0, 0.0 ], [ 41.0, 41.0, 507.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 77.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 77.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 77.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.0, -0.2, -0.2, 0.0, 0.0, 0.0 ], [ -0.2, 2.0, -0.2, 0.0, 0.0, 0.0 ], [ -0.2, -0.2, 2.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 122.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 139.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.62, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Th1B6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.88253116, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1756.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17560", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17560" }, { "name": "ICSD", "value": "79424" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17560" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium phyllo-uranate(VI) - beta" ], "chemicalFormula": "Na2UO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.531448555302897, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 417.8851760798141, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0354048692857143, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008371489285716294, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0732000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8U4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -208.4032821, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17560.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17562", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17562" }, { "name": "ICSD", "value": "75339" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17562" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium scandium tris(borate)" ], "chemicalFormula": "Sr3Sc(BO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.976761334674992, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 404.40204037713397, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3458884257031247, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6354999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr6Sc2B6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -246.10259642, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17562.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17564", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17564" }, { "name": "ICSD", "value": "2065" }, { "name": "ICSD", "value": "619564" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17564" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium antimonide (5/3)" ], "chemicalFormula": "Ca5Sb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7267658202464307, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1008.1846799592664, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9923141590625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24120000000000008, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca20Sb12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -121.22001025, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17564.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17566", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17566" }, { "name": "ICSD", "value": "413273" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17566" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium phosphide (5/4) - alpha" ], "chemicalFormula": "Ba5P4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.471839792808799, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1203.9042127657412, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0102241494312176, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9365000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba20P16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -161.38693029, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17566.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17567", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17567" }, { "name": "ICSD", "value": "171233" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17567" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicerium trizinc hexagermanide" ], "chemicalFormula": "Ce2(ZnGe2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.925235943911048, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 437.5036487879807, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.38632443136363553, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11873813636363638, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Zn6Ge12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.36630731, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17567.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17568", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17568" }, { "name": "ICSD", "value": "52575" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17568" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver germanium tin phosphide (3/3/2/6)" ], "chemicalFormula": "Ag3Sn2(GeP2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.340443685963627, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 599.9751121047335, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.04620167489795942, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24489999999999945, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ag6Sn4Ge6P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.92097387, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17568.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17569", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17569" }, { "name": "ICSD", "value": "73117" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17569" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium fluoride hexafluoroplatinate" ], "chemicalFormula": "SmPtF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.771756736668662, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 550.5819866813198, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.934619602592223, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3817, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm4Pt4F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -188.51349708, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17569.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1757", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1757" }, { "name": "ICSD", "value": "103171" }, { "name": "ICSD", "value": "103172" }, { "name": "ICSD", "value": "629605" }, { "name": "ICSD", "value": "629597" }, { "name": "ICSD", "value": "629576" }, { "name": "ICSD", "value": "629596" }, { "name": "ICSD", "value": "629579" }, { "name": "ICSD", "value": "629612" }, { "name": "ICSD", "value": "629593" }, { "name": "ICSD", "value": "629582" }, { "name": "ICSD", "value": "629583" }, { "name": "ICSD", "value": "629609" }, { "name": "ICSD", "value": "629603" }, { "name": "ICSD", "value": "629590" }, { "name": "ICSD", "value": "629591" }, { "name": "ICSD", "value": "629561" }, { "name": "ICSD", "value": "629595" }, { "name": "ICSD", "value": "629564" }, { "name": "ICSD", "value": "629565" }, { "name": "ICSD", "value": "629566" }, { "name": "ICSD", "value": "629599" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1757" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium iron (1/2)" ], "chemicalFormula": "DyFe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.501324412582422, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 95.83993703994376, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08229063166666606, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1331134166666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy2Fe4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.53620175, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1757.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17577", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17577" }, { "name": "ICSD", "value": "80184" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17577" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hexacalcium trinitridomanganate(III) dinitride" ], "chemicalFormula": "Ca6MnN5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9202187485109405, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 415.60351467126236, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0111617794399421, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7347000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666665416666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 140.0, 57.0, 35.0, -0.0, 0.0, 0.0 ], [ 57.0, 140.0, 35.0, -0.0, -0.0, 0.0 ], [ 35.0, 35.0, 153.0, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 28.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 28.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 41.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.8, -3.3, -1.3, 0.0, -0.0, -0.0 ], [ -3.3, 8.8, -1.3, -0.0, 0.0, -0.0 ], [ -1.3, -1.3, 7.1, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 36.1, -0.0, -0.0 ], [ -0.0, 0.0, 0.0, -0.0, 36.1, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 24.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.44, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca12Mn2N10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -146.0957062, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17577.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17578", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17578" }, { "name": "ICSD", "value": "413984" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17578" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium iridium germanide (4/7/6)" ], "chemicalFormula": "Yb4Ge6Ir7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.131092513165541, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 290.6622094156042, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7284688970588237, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.88235294117647e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Ge6Ir7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.30091561, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17578.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17583", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17583" }, { "name": "ICSD", "value": "412447" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17583" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Digadolinium tellurate" ], "chemicalFormula": "Gd2TeO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.061792856826421, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 506.12077333094595, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9845392475000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6902000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.555555525, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd8Te4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -334.40810544, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17583.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17586", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17586" }, { "name": "ICSD", "value": "63067" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17586" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium disulfate(VI)" ], "chemicalFormula": "CdS2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1872051868366924, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 601.3125085508874, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9265621239374995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.036099999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cd4S8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -226.96590341, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17586.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17587", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17587" }, { "name": "ICSD", "value": "170070" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17587" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium nickel zinc (2/5/2)" ], "chemicalFormula": "Ce2Zn2Ni5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.570105190196674, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 273.0136615696102, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36211266888888916, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01049999999999951, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00010669444444444444, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Zn4Ni10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.13927026, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17587.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17588", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17588" }, { "name": "ICSD", "value": "79881" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17588" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver(II) fluoride hexafluororuthenate(V)" ], "chemicalFormula": "AgRuF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9198605040046828, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 579.391157676932, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8826713450922223, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333331944444444, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ag4Ru4F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.94594235, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17588.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1759", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1759" }, { "name": "ICSD", "value": "16424" }, { "name": "ICSD", "value": "16425" }, { "name": "ICSD", "value": "16426" }, { "name": "ICSD", "value": "659" }, { "name": "ICSD", "value": "16427" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1759" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(V) fluoride - beta" ], "chemicalFormula": "UF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.164118289236376, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 358.8472402264473, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.8238696134916665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06840093750000076, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666667083333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42d", "name": "Space Group" }, { "scalars": 122, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U4F20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.36122658, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1759.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17593", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17593" }, { "name": "ICSD", "value": "44744" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17593" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tantalum germanide (5/3) - alpha" ], "chemicalFormula": "Ta5Ge3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.828195487650289, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 269.6258713425636, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3623162743750008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ta10Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -152.06788702, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17593.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17597", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17597" }, { "name": "ICSD", "value": "27181" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17597" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium discandium sulfide" ], "chemicalFormula": "Ca(ScS2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9268005299776303, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 586.0787295903319, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3622825491071433, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0030427949999989323, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2884000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.571428571428571e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4Sc8S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -180.21334471, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17597.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17598", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17598" }, { "name": "ICSD", "value": "50704" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17598" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicopper tritellurium oxide" ], "chemicalFormula": "Cu2Te3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.370635085161324, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 394.45484789473227, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2979984907692308, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04033697913461243, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1524668423076923, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu4Te6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -136.72950764, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17598.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17599", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17599" }, { "name": "ICSD", "value": "1303" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17599" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium tricopper tetragermanium oxide" ], "chemicalFormula": "CaCu3(GeO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.027895928198232, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 196.4882303283214, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8356235902500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09996656600000087, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6985000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.150000035, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca1Cu3Ge4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.29744881, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17599.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1760", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1760" }, { "name": "ICSD", "value": "31658" }, { "name": "ICSD", "value": "31622" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1760" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(V) fluoride - beta" ], "chemicalFormula": "UF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.393769291419045, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 410.0985260976735, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.8463196780750004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04595087291666644, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35019999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666667083333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42d", "name": "Space Group" }, { "scalars": 122, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U4F20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.90002813, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1760.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17605", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17605" }, { "name": "ICSD", "value": "2424" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17605" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium neodymium tetraphosphate(V)" ], "chemicalFormula": "CsNd(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.326442612400197, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 592.0788732923935, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.944064777632276, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs2Nd2P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -262.07024509, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17605.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1761", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1761" }, { "name": "ICSD", "value": "104491" }, { "name": "ICSD", "value": "104492" }, { "name": "ICSD", "value": "640781" }, { "name": "ICSD", "value": "640782" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1761" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iridium lutetium (2/1)" ], "chemicalFormula": "LuIr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 17.491262589519447, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 106.21384570635982, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8276611999999991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Lu2Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.48439214, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1761.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17612", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17612" }, { "name": "ICSD", "value": "28476" }, { "name": "ICSD", "value": "6246" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17612" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium silicate", "Barium silicate" ], "chemicalFormula": "Ba2SiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.230063964620376, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 465.754325334621, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.375158700714285, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6289, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Si4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -199.35209948, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17612.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17615", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17615" }, { "name": "ICSD", "value": "44743" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17615" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tantalum germanide (5/3) - beta" ], "chemicalFormula": "Ta5Ge3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.859142707502949, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 269.0238015540848, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35039252312500047, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011923751250000336, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.875e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ta10Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.877107, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17615.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17617", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17617" }, { "name": "ICSD", "value": "93569" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17617" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium tecto-titanohexasilicate" ], "chemicalFormula": "K2Ti(Si2O5)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5534617800645956, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 695.2681357017249, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2081604912673605, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 3.163166667263795e-05, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4437, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Ti2Si12O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -366.28508235, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17617.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1762", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1762" }, { "name": "ICSD", "value": "103296" }, { "name": "ICSD", "value": "631016" }, { "name": "ICSD", "value": "103295" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1762" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium rhodium (1/2)" ], "chemicalFormula": "ErRh2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.609985107117451, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 106.718010323319, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7677020066666659, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er2Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.14252952, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1762.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17620", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17620" }, { "name": "ICSD", "value": "27942" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17620" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium borate" ], "chemicalFormula": "TmBO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.001389646086815, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 324.08720161800693, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.216757654416667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3185168843166668, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3564, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm6B6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -239.65193956, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17620.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17621", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17621" }, { "name": "ICSD", "value": "74505" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17621" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium rhenate(VII) - beta" ], "chemicalFormula": "CsReO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.720738479861586, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 539.042062948535, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3824934979166663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2585, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs4Re4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.10794559, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17621.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17623", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17623" }, { "name": "ICSD", "value": "625032" }, { "name": "ICSD", "value": "86057" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17623" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium cobalt silicide (1/9/2)" ], "chemicalFormula": "SmCo9Si2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.262171653712041, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 296.21765112340853, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2978689520833342, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.030515382083334153, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7956887250000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm2Co18Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.26779834, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17623.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17625", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17625" }, { "name": "ICSD", "value": "100829" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17625" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium tetracopper trisulfide" ], "chemicalFormula": "Na2Cu4S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.394504284680953, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 299.541762762142, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7304791830208338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015873380740739407, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3664999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4Cu8S6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.97702825, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17625.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17633", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17633" }, { "name": "ICSD", "value": "74833" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17633" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dierbium selenide silicate" ], "chemicalFormula": "Er2SiSeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.4699641710057545, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 449.5356948308053, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.35805964044922, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.026203388828125895, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5551000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Er8Si4Se4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -247.406426, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17633.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17637", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17637" }, { "name": "ICSD", "value": "2579" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17637" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranyl sulfate - beta" ], "chemicalFormula": "USO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.6895539298029565, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 518.5202835541318, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.834203150820313, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9501000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4S4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -251.3272382, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17637.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17638", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17638" }, { "name": "ICSD", "value": "404081" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17638" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium tetraselenidoantimonate(V)" ], "chemicalFormula": "Rb3SbSe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6913091605913886, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1248.7923464223743, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8706597127343749, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3317, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb12Sb4Se16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -111.77477295, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17638.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17639", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17639" }, { "name": "ICSD", "value": "104239" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17639" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium zinc (2/17)" ], "chemicalFormula": "Y2Zn17", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.964434718419912, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 307.5202180612583, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23549616421052638, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.421052631578947e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 150.0, 55.0, 39.0, -2.0, 0.0, 0.0 ], [ 55.0, 150.0, 39.0, 2.0, 0.0, -0.0 ], [ 39.0, 39.0, 160.0, -0.0, 0.0, -0.0 ], [ -2.0, 2.0, -0.0, 49.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, 49.0, -2.0 ], [ 0.0, 0.0, 0.0, 0.0, -2.0, 48.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.9, -2.6, -1.3, 0.4, 0.0, 0.0 ], [ -2.6, 7.9, -1.3, -0.4, -0.0, -0.0 ], [ -1.3, -1.3, 6.9, 0.0, 0.0, 0.0 ], [ 0.4, -0.4, 0.0, 20.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.4, 0.9 ], [ 0.0, 0.0, 0.0, 0.0, 0.9, 21.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y2Zn17", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.037745, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17639.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17648", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17648" }, { "name": "ICSD", "value": "391123" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17648" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium(II) tetraytterbium sulfide tris(silicate)" ], "chemicalFormula": "Yb5Si3SO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.341419009205922, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 530.8690777781517, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.186849974955356, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0980964344523807, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09480000000000022, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Yb10Si6S2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -290.21288301, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17648.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17649", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17649" }, { "name": "ICSD", "value": "78899" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17649" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium(III) tin(IV) fluoride" ], "chemicalFormula": "TlSnF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.685527469575011, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 532.8210052419968, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4973338089811117, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8252, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl4Sn4F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.18451587, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17649.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17650", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17650" }, { "name": "ICSD", "value": "107928" }, { "name": "ICSD", "value": "49546" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17650" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium gallium sulfide" ], "chemicalFormula": "KGaS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7785457346840663, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 826.8854070028902, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3847660957812504, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5331, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Ga8S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.78098008, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17650.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17651", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17651" }, { "name": "ICSD", "value": "73121" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17651" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium fluoride hexafluoroplatinate" ], "chemicalFormula": "HoPtF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.298634221164896, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 519.8910604331621, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9395514775922225, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2952, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho4Pt4F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -188.1395469, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17651.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17652", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17652" }, { "name": "ICSD", "value": "62867" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17652" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium aluminium silicide (6/3/1)" ], "chemicalFormula": "Tb6Al3Si", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.8114669467967435, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1036.1698235520917, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.39938951799999955, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.030544883111109478, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.481e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb24Al12Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -193.6923284, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17652.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17658", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17658" }, { "name": "ICSD", "value": "39205" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17658" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel samarium germanide (3/1/3)" ], "chemicalFormula": "Sm(NiGe)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.332454989907133, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.96638031366524, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5372588071428572, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.049333676071427135, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.142857142857142e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm2Ni6Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.35712503, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17658.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17659", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17659" }, { "name": "ICSD", "value": "57965" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17659" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium magnesium (30/23)" ], "chemicalFormula": "Mg23Al30", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.220290368180907, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1023.4620873473878, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.016318928584905627, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.79245283018868e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 81.0, 42.0, 43.0, 3.0, -1.0, -0.0 ], [ 42.0, 81.0, 43.0, -3.0, 1.0, -0.0 ], [ 43.0, 43.0, 84.0, -0.0, 0.0, -0.0 ], [ 3.0, -3.0, -0.0, 18.0, -0.0, 1.0 ], [ -1.0, 1.0, 0.0, -0.0, 18.0, 3.0 ], [ -0.0, -0.0, -0.0, 1.0, 3.0, 19.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 19.8, -7.1, -6.5, -4.3, 1.1, 0.0 ], [ -7.1, 19.8, -6.5, 4.3, -1.1, 0.0 ], [ -6.5, -6.5, 18.5, 0.0, -0.0, -0.0 ], [ -4.3, 4.3, -0.0, 56.1, 0.0, -2.3 ], [ 1.1, -1.1, -0.0, 0.0, 56.1, -8.6 ], [ 0.0, 0.0, -0.0, -2.3, -8.6, 53.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg23Al30", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -149.95749152, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17659.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1766", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1766" }, { "name": "ICSD", "value": "106032" }, { "name": "ICSD", "value": "651281" }, { "name": "ICSD", "value": "52204" }, { "name": "ICSD", "value": "603120" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1766" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium sulfide (1/1)", "Thulium(II) sulfide" ], "chemicalFormula": "TmS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.331170083863533, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0624411619826, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.256695094531251, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm1S1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.45777003, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1766.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17660", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17660" }, { "name": "ICSD", "value": "414181" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17660" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium catena-triselenopraseodymiocuprate(I)" ], "chemicalFormula": "SrPrCuSe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.546722550690413, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 633.4177454905738, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5383240559635414, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0198999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Pr4Cu4Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -121.03849444, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17660.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17661", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17661" }, { "name": "ICSD", "value": "1114" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17661" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium rubidium tetrakis(phosphate(V))" ], "chemicalFormula": "RbNd(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3998687924563478, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 532.9535843972956, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.935788199576719, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007949008333323349, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3014, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb2Nd2P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -261.99178398, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17661.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17662", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17662" }, { "name": "ICSD", "value": "84779" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17662" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilutetium palladium oxide" ], "chemicalFormula": "Lu2PdO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.688906782701777, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 356.7230457608664, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1373380535714284, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04781730982142651, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5854000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu8Pd4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -212.47702552, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17662.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17666", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17666" }, { "name": "ICSD", "value": "59755" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17666" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium osmium oxide" ], "chemicalFormula": "Nd3OsO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.750532646200144, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 314.92443801455164, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1111918412500006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2727272636363636, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd6Os2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.74696503, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17666.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17667", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17667" }, { "name": "ICSD", "value": "52652" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17667" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium aluminum antimony (3/1/3)" ], "chemicalFormula": "Sr3AlSb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.440243030039764, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 979.9957393962394, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8816415435714282, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5371000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr12Al4Sb12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -109.37738642, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17667.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17668", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17668" }, { "name": "ICSD", "value": "402170" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17668" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium trigold heptagallium" ], "chemicalFormula": "YbGa7Au3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.885734522994765, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 420.60524653118244, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37586228272727334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.545454545454545e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb2Ga14Au6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.40321735, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17668.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1767", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1767" }, { "name": "ICSD", "value": "647581" }, { "name": "ICSD", "value": "78582" }, { "name": "ICSD", "value": "61270" }, { "name": "ICSD", "value": "90669" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1767" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium oxide" ], "chemicalFormula": "Tm2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.918747782606673, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 574.7412586993883, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.107304757, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9787, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia3", "name": "Space Group" }, { "scalars": 206, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm16O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -337.56928121, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1767.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17672", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17672" }, { "name": "ICSD", "value": "93013" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17672" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium lithium tecto-nonaborate" ], "chemicalFormula": "BaLi(B3O5)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.569731160364337, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 622.3575555705555, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9589350776442305, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.672000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3c", "name": "Space Group" }, { "scalars": 161, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Li2B18O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -408.74654724, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17672.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17673", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17673" }, { "name": "ICSD", "value": "80365" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17673" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilutetium dioxide pentafluoride" ], "chemicalFormula": "Lu3O2F5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.763962600584449, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 494.0649713302892, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.422548207595001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.6388, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu12O8F20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -293.49204021, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17673.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17674", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17674" }, { "name": "ICSD", "value": "75356" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17674" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium carbon (6/60)" ], "chemicalFormula": "SrC10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0565475280391525, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 677.1144867435189, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20576205962121183, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20576205962121286, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr6C60", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -550.05185956, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17674.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17676", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17676" }, { "name": "ICSD", "value": "171346" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17676" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium difluoride trithiostannate" ], "chemicalFormula": "Sr2SnS3F2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.103487901459794, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 693.0164292494018, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.540221028695938, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0801, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8125e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr8Sn4S12F8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -163.7344123, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17676.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17677", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17677" }, { "name": "ICSD", "value": "18163" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17677" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Phosphorus niobium oxide (1/9/25)" ], "chemicalFormula": "Nb9PO25", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.27857154589639, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 491.7752841267722, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0315239876955786, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1092, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb9P1O25", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -308.3836658, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17677.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17678", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17678" }, { "name": "ICSD", "value": "27182" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17678" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium discandium sulfide" ], "chemicalFormula": "Sr(ScS2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.312576365191376, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 613.1532311965236, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3897220387500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3569999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4Sc8S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -179.72267706, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17678.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17679", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17679" }, { "name": "ICSD", "value": "75598" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17679" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium oxoniobium diphosphate(V)" ], "chemicalFormula": "RbNb(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1032961308823976, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 788.3289619290257, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8431318438492066, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00105221281251211, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0886, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Nb4P8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -359.50093192, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17679.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1768", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1768" }, { "name": "ICSD", "value": "641608" }, { "name": "ICSD", "value": "104689" }, { "name": "ICSD", "value": "104690" }, { "name": "ICSD", "value": "641612" }, { "name": "ICSD", "value": "641613" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1768" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum osmium (1/2)" ], "chemicalFormula": "LaOs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.76893057723536, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 116.78930612454651, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.05289086583333239, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.333333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 169.0, 190.0, 190.0, 0.0, 0.0, 0.0 ], [ 190.0, 169.0, 190.0, 0.0, 0.0, 0.0 ], [ 190.0, 190.0, 169.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -30.3, 16.1, 16.1, 0.0, 0.0, 0.0 ], [ 16.1, -30.3, 16.1, 0.0, 0.0, 0.0 ], [ 16.1, 16.1, -30.3, -0.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 59.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 59.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 59.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 183.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -308.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 183.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -621.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 183.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 2.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -5.05, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La2Os4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.03858654, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1768.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17682", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17682" }, { "name": "ICSD", "value": "103713" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17682" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron zirconium (1/2)" ], "chemicalFormula": "Zr2Fe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.045488189895639, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 449.30291890273026, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07945649041666651, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07135552125000011, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00015147916666666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Zr16Fe8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -206.37806305, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17682.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17684", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17684" }, { "name": "ICSD", "value": "2242" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17684" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum nickel phosphide (6/6/17)" ], "chemicalFormula": "La6Ni6P17", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.372052194734964, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 529.2366711726311, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9305253190558294, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0344827586206896e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La6Ni6P17", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -183.09076931, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17684.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17685", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17685" }, { "name": "ICSD", "value": "72101" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17685" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilithium phyllo-gallogermanate" ], "chemicalFormula": "Li3GaGeO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6294360143966484, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 445.04417195813, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.364451215125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2656, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li12Ga4Ge4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -232.76337666, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17685.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17687", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17687" }, { "name": "ICSD", "value": "172225" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17687" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium didysprosium copper oxide" ], "chemicalFormula": "SrDy2CuO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.540689895077286, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 489.89167875635474, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1014331104166653, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06590727527776696, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11111110833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Dy8Cu4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -256.24079227, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17687.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17688", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17688" }, { "name": "ICSD", "value": "402613" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17688" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium gallium telluride" ], "chemicalFormula": "CsGaTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.576590818916258, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1328.9227612463771, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7503273400000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.503, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs8Ga8Te16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -105.38067212, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17688.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17689", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17689" }, { "name": "ICSD", "value": "95063" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17689" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrabarium triiridate(IV)" ], "chemicalFormula": "Ba4Ir3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.072170718084864, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 529.0708241074798, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.145960394264705, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004068060294120102, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05882355, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Ir6O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -226.24113092, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17689.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1769", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1769" }, { "name": "ICSD", "value": "648770" }, { "name": "ICSD", "value": "648779" }, { "name": "ICSD", "value": "42597" }, { "name": "ICSD", "value": "42598" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1769" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Palladium antimony", "Sudburyite", "Palladium antimonide (1/1)", "Palladium antimony (1/1)" ], "chemicalFormula": "SbPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.969188267598515, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.4896460391126, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4474516399999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.75e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 139.0, 102.0, 74.0, 0.0, 0.0, 0.0 ], [ 102.0, 139.0, 74.0, 0.0, 0.0, 0.0 ], [ 74.0, 74.0, 160.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 39.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 39.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 16.5, -10.7, -2.7, 0.0, 0.0, -0.0 ], [ -10.7, 16.5, -2.7, 0.0, 0.0, -0.0 ], [ -2.7, -2.7, 8.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 26.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 26.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 54.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 104.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 104.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 104.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.79, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sb2Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.38394042, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1769.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17691", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17691" }, { "name": "ICSD", "value": "403113" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17691" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricopper(I) antimony sulfide - gamma, LT" ], "chemicalFormula": "Cu3SbS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.988585420985475, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 544.0296373348427, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4807052960267854, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016506231208783362, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9982999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu12Sb4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.71583724, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17691.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17693", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17693" }, { "name": "ICSD", "value": "72672" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17693" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium strontium diphosphate(V)" ], "chemicalFormula": "SrCdP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9522182647042814, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 628.5067057177113, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.82558324931277, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7032, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Cd4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -296.49101167, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17693.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17694", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17694" }, { "name": "ICSD", "value": "1714" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17694" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentacalcium hexaaluminium oxide" ], "chemicalFormula": "Ca5Al6O14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.968086747361751, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 655.9953377266863, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4572361607000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003602835999999776, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.226, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca10Al12O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -356.35543186, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17694.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17695", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17695" }, { "name": "ICSD", "value": "402546" }, { "name": "ICSD", "value": "651829" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17695" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Scandium stannide (5/3)" ], "chemicalFormula": "Sc5Sn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.10469310089097, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 377.935721069155, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6849688768749997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.25e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 153.0, 50.0, 31.0, 0.0, 0.0, -0.0 ], [ 50.0, 153.0, 31.0, 0.0, 0.0, -0.0 ], [ 31.0, 31.0, 126.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 48.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 48.0, 0.0 ], [ -0.0, -0.0, -0.0, 0.0, 0.0, 51.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.5, -2.2, -1.3, 0.0, 0.0, 0.0 ], [ -2.2, 7.5, -1.3, 0.0, 0.0, 0.0 ], [ -1.3, -1.3, 8.6, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 20.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.7, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 19.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc10Sn6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.32181501, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17695.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17696", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17696" }, { "name": "ICSD", "value": "80177" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17696" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium trinitridovanadate" ], "chemicalFormula": "Ba2VN3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.356029002506251, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 455.8899972207947, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2268385836900002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3895999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8V4N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -176.59918202, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17696.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17697", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17697" }, { "name": "ICSD", "value": "20051" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17697" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium samarium fluoride" ], "chemicalFormula": "KSmF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.831233957184848, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 364.95291825208784, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.0148157074599995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 7.1568, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Sm4F16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -142.35236016, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17697.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17698", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17698" }, { "name": "ICSD", "value": "420087" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17698" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexapotassium cadmium tetratelluride" ], "chemicalFormula": "K6CdTe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.099264014463068, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 918.7648374920353, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.977524984090909, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6626000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K12Cd2Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.66027387, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17698.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17699", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17699" }, { "name": "ICSD", "value": "401710" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17699" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper dierbium bis(diborate)" ], "chemicalFormula": "Er2Cu(B2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.4006945854380835, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 311.9928192002002, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0413613217156854, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005209130808918161, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6619000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05882352352941177, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Er4Cu2B8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -267.97550436, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17699.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-177", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-177" }, { "name": "ICSD", "value": "57179" }, { "name": "ICSD", "value": "52326" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-177" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(III) antimonide - HP", "Uranium antimonide (1/1) - HP" ], "chemicalFormula": "USb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.514411303056889, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 51.88658565988125, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20137213749999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02708180937499982, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5007381, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.82141215, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-177.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1770", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1770" }, { "name": "ICSD", "value": "103794" }, { "name": "ICSD", "value": "634596" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1770" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium magnesium (2/5)" ], "chemicalFormula": "Mg5Ga2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.981946894500077, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 290.6507178592411, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.12962782285714272, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mg10Ga4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.87405777, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1770.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17701", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17701" }, { "name": "ICSD", "value": "51028" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17701" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Distrontium niobium nitride" ], "chemicalFormula": "Sr2NbN3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.7291027991925905, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 435.63740007301396, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.233750799523334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2927999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 131.0, 47.0, 40.0, 0.0, -2.0, 0.0 ], [ 47.0, 148.0, 39.0, 0.0, 13.0, 0.0 ], [ 40.0, 39.0, 120.0, 0.0, 11.0, 0.0 ], [ 0.0, 0.0, 0.0, 29.0, 0.0, 5.0 ], [ -2.0, 13.0, 11.0, 0.0, 37.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.0, 0.0, 37.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.3, -2.5, -2.5, 0.0, 2.2, 0.0 ], [ -2.5, 8.2, -1.6, 0.0, -2.5, 0.0 ], [ -2.5, -1.6, 10.0, 0.0, -2.5, 0.0 ], [ 0.0, 0.0, 0.0, 35.5, 0.0, -5.1 ], [ 2.2, -2.5, -2.5, 0.0, 28.9, 0.0 ], [ 0.0, 0.0, 0.0, -5.1, 0.0, 27.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr8Nb4N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.97542708, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17701.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17702", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17702" }, { "name": "ICSD", "value": "4446" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17702" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Diytterbium oxide silicate" ], "chemicalFormula": "Yb2SiO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.799873756716524, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 443.6285346996342, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.860684482656249, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1971051699218762, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.125000003125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 124.0, 63.0, 44.0, 0.0, 3.0, 0.0 ], [ 63.0, 123.0, 63.0, 0.0, -4.0, 0.0 ], [ 44.0, 63.0, 143.0, 0.0, 15.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.0, 0.0, 6.0 ], [ 3.0, -4.0, 15.0, 0.0, 43.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.0, 0.0, 19.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.1, -5.2, -1.1, 0.0, -0.9, 0.0 ], [ -5.2, 13.2, -4.6, 0.0, 3.1, 0.0 ], [ -1.1, -4.6, 9.8, 0.0, -3.7, 0.0 ], [ 0.0, 0.0, 0.0, 45.4, 0.0, -14.9 ], [ -0.9, 3.1, -3.7, 0.0, 24.9, 0.0 ], [ 0.0, 0.0, 0.0, -14.9, 0.0, 56.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.97, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Yb8Si4O20", "name": "Full Formula" }, { "scalars": "superoxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -221.26347818, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17702.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17704", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17704" }, { "name": "ICSD", "value": "89623" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17704" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dithulium oxide silicate" ], "chemicalFormula": "Tm2SiO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.3597502630098015, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 402.4695583694543, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.844674920781249, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.591100000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm8Si4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -265.23551224, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17704.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17706", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17706" }, { "name": "ICSD", "value": "76315" }, { "name": "ICSD", "value": "638151" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17706" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium germanide (5/3)" ], "chemicalFormula": "Zr5Ge3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.962010890764195, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 321.53631238803814, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7985859287499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.25e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Zr10Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.00314839, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17706.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17707", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17707" }, { "name": "ICSD", "value": "50533" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17707" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium tricesium triphosphidostannate" ], "chemicalFormula": "Cs3Na2SnP3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6855822194007293, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1182.832738876326, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.39846651880952383, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2610000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6333333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs12Na8Sn4P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -116.0153985, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17707.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17708", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17708" }, { "name": "ICSD", "value": "95735" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17708" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "cyclo-tris(oxogermanium) bis(antimonate(III))" ], "chemicalFormula": "Ge3Sb2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.459342274262079, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 450.89506729394486, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9963049293750004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.036, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ge6Sb4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -176.32861611, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17708.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17709", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17709" }, { "name": "ICSD", "value": "83312" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17709" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium zincsilicate - HT" ], "chemicalFormula": "Na2ZnSiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2170751894029452, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 420.0990716803606, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.502082572499999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004344695000000343, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1365, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na8Zn4Si4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -185.09137094, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17709.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1771", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1771" }, { "name": "ICSD", "value": "28331" }, { "name": "ICSD", "value": "656043" }, { "name": "ICSD", "value": "33998" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1771" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dinitrogen tetraoxide", "Nitrogen oxide (1/2)" ], "chemicalFormula": "NO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6517062873511845, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 185.00607260526263, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.82413162246, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0004964702777821017, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6914, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "N4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.56537157, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1771.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17714", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17714" }, { "name": "ICSD", "value": "412991" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17714" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraholmium hexaborate" ], "chemicalFormula": "Ho4(B2O5)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.625644984741013, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 483.4909748349111, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3936507237499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03842823459998357, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5299, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.64e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho8B12O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -413.46382695, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17714.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17715", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17715" }, { "name": "ICSD", "value": "39706" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17715" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium ditantalum oxide - alpha" ], "chemicalFormula": "SrTa2O6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.408063151967732, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 489.11255478062105, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.5098678727777775, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2289999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4Ta8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -329.51626007, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17715.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17717", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17717" }, { "name": "ICSD", "value": "2516" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17717" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium palladium (3/4)" ], "chemicalFormula": "Pu3Pd4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.83454237466945, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 299.56232827705946, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45598488508928625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0016999999999995907, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3082541714285716, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu6Pd8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -133.75631411, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17717.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17718", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17718" }, { "name": "ICSD", "value": "74864" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17718" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium potassium disodium octalithium tetrakis(lithosilicate)" ], "chemicalFormula": "CsKNa2Li12(SiO4)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7616771287702795, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 402.6211537280109, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6333345741666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.722099999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Cs1K1Na2Li12Si4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -211.71978726, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17718.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17719", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17719" }, { "name": "ICSD", "value": "605505" }, { "name": "ICSD", "value": "409845" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17719" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilanthanum silver silicon heptasulfide", "Lanthanum silver silicon sulfide (3/1/1/7)" ], "chemicalFormula": "La3SiAgS7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.636835603275279, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 556.6065317174003, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9995128150781252, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9689000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3", "name": "Space Group" }, { "scalars": 173, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La6Si2Ag2S14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -142.5590039, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17719.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17720", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17720" }, { "name": "ICSD", "value": "1203" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17720" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium tin (5/3)" ], "chemicalFormula": "Sr5Sn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.299703573561402, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 613.4608140595329, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.63719629625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0030095687500000246, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00350374375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr10Sn6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.09210102, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17720.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17722", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17722" }, { "name": "ICSD", "value": "415428" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17722" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium tantalate" ], "chemicalFormula": "PrTaO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.768095999407825, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 329.92596394458366, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6691854887499993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5750999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr4Ta4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -222.31964587, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17722.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17728", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17728" }, { "name": "ICSD", "value": "56027" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17728" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tantalum germanide (3/1) - HT" ], "chemicalFormula": "Ta3Ge", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.524863247457482, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 281.45794477966064, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2622254612500008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008226304999999101, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0032000000000005357, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ta12Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -164.92781148, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17728.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1773", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1773" }, { "name": "ICSD", "value": "615239" }, { "name": "ICSD", "value": "165834" }, { "name": "ICSD", "value": "23871" }, { "name": "ICSD", "value": "421522" }, { "name": "ICSD", "value": "162271" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1773" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Rhenium diboride", "Rhenium boride (1/2)" ], "chemicalFormula": "ReB2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.483268039050454, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.29131351388652, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4298164844444443, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 634.0, 156.0, 124.0, 0.0, 0.0, 0.0 ], [ 156.0, 634.0, 124.0, 0.0, 0.0, 0.0 ], [ 124.0, 124.0, 1014.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 255.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 255.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 239.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1.7, -0.4, -0.2, 0.0, 0.0, -0.0 ], [ -0.4, 1.7, -0.2, 0.0, 0.0, -0.0 ], [ -0.2, -0.2, 1.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 3.9, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 3.9, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 4.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 337.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 270.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 332.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 265.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 343.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 275.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Re2B4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.17992291, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1773.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17730", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17730" }, { "name": "ICSD", "value": "16265" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17730" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium stannate" ], "chemicalFormula": "K2SnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.700458880730789, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 439.59299691978566, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9776166035416658, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1206000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Sn4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -123.09104787, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17730.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17734", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17734" }, { "name": "ICSD", "value": "172226" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17734" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium diholmium copper oxide" ], "chemicalFormula": "SrHo2CuO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.699483617230717, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 483.9813349229064, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1135016990277773, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06599452472222467, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11111111944444445, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Ho8Cu4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -256.5237301, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17734.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17738", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17738" }, { "name": "ICSD", "value": "62966" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17738" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium copper(II) tris(selenate(IV))" ], "chemicalFormula": "Sr2Cu(SeO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.3737472776848065, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 470.521261875417, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9279985308020835, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010095931000000391, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46110000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06666666666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Cu2Se6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.90868671, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17738.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17739", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17739" }, { "name": "ICSD", "value": "77751" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17739" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium antimonide (5/3)" ], "chemicalFormula": "Sr5Sb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.428383195428079, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1204.9939668547786, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9940802484375002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008133309062500427, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33729999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12499786875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr20Sb12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.98165831, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17739.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1774", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1774" }, { "name": "ICSD", "value": "613696" }, { "name": "ICSD", "value": "613706" }, { "name": "ICSD", "value": "54174" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1774" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium boride (1/2)" ], "chemicalFormula": "ErB2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.881019671377459, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 35.31624335302866, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.623383874444445, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.333333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1B2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.79686071, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1774.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17741", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17741" }, { "name": "ICSD", "value": "84854" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17741" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disamarium rhenate(IV)" ], "chemicalFormula": "Sm2ReO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.54211781589945, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 440.82715201926936, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.221642738906249, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7924999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/n", "name": "Space Group" }, { "scalars": 85, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm8Re4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -275.27599072, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17741.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17743", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17743" }, { "name": "ICSD", "value": "90847" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17743" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium ditin(IV) oxide" ], "chemicalFormula": "Sr3Sn2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.7495576952226095, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 353.66469915806186, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7384818607291677, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0035005429166723445, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1597, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr6Sn4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.13089786, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17743.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17746", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17746" }, { "name": "ICSD", "value": "418027" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17746" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium palladium germanide" ], "chemicalFormula": "HfGePd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.560008217120798, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 308.16190441329644, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8309045188888883, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hf6Ge6Pd6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -133.45363024, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17746.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17747", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17747" }, { "name": "ICSD", "value": "152554" }, { "name": "ICSD", "value": "628890" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17747" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium copper tin sulfide (3/1/1/7)", "Triyttrium copper(I) tin(IV) sulfide" ], "chemicalFormula": "Y3CuSnS7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.308324254459383, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 519.1133497578006, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.802556311953125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012404473125000592, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4826000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3", "name": "Space Group" }, { "scalars": 173, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Y6Cu2Sn2S14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -146.78937667, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17747.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1775", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1775" }, { "name": "ICSD", "value": "612347" }, { "name": "ICSD", "value": "612356" }, { "name": "ICSD", "value": "56262" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1775" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yuanjiangite", "Gold tin (1/1)" ], "chemicalFormula": "SnAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.944865165879126, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 95.7879738722459, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1827522049999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.525e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 90.0, 66.0, 52.0, 0.0, 0.0, 0.0 ], [ 66.0, 90.0, 52.0, 0.0, 0.0, 0.0 ], [ 52.0, 52.0, 131.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 25.6, -16.9, -3.5, 0.0, 0.0, -0.0 ], [ -16.9, 25.6, -3.5, 0.0, 0.0, -0.0 ], [ -3.5, -3.5, 10.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 41.5, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 41.5, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 85.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sn2Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.29858864, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1775.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17750", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17750" }, { "name": "ICSD", "value": "89579" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17750" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipraseodymium telluride silicate - A" ], "chemicalFormula": "Pr2SiTeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.258479947632094, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 532.2427292168933, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.22988493, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0843999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Pr8Si4Te4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -243.5865463, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17750.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17751", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17751" }, { "name": "ICSD", "value": "638128" }, { "name": "ICSD", "value": "57122" }, { "name": "ICSD", "value": "656500" }, { "name": "ICSD", "value": "638141" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17751" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium germanide (5/3)" ], "chemicalFormula": "Y5Ge3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.420577109242388, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 405.86924257074355, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8319824674999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.375e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Y10Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -105.73054691, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17751.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17753", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17753" }, { "name": "ICSD", "value": "63084" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17753" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trineodymium ruthenate(V)" ], "chemicalFormula": "Nd3RuO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.867091477428861, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 312.31924674000584, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0918101212500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2727272727272727, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd6Ru2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -174.41943359, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17753.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17756", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17756" }, { "name": "ICSD", "value": "82145" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17756" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium tecto-tetrathiodiargentoantimonate" ], "chemicalFormula": "RbAg2SbS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.106629958067927, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 668.6718167767878, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7222627911979167, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6094999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3_221", "name": "Space Group" }, { "scalars": 154, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb3Ag6Sb3S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.16681731, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17756.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17757", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17757" }, { "name": "ICSD", "value": "409374" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17757" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium germanide (5/3)" ], "chemicalFormula": "Sr5Ge3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.0849639372158455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 533.3446070502531, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5563740674999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0025312637500012336, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01207723125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr10Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.47803001, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17757.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1776", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1776" }, { "name": "ICSD", "value": "105129" }, { "name": "ICSD", "value": "24222" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1776" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(VI) nitride" ], "chemicalFormula": "UN2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.015512140343365, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 36.76693970492073, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6075960165866678, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6911000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.02207072, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1776.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17760", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17760" }, { "name": "ICSD", "value": "93335" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17760" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium platinum germanide (1/1/2)" ], "chemicalFormula": "ErGe2Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.82501611825629, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 311.47399301260833, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8399520124999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012275370000001118, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009000000000000341, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Ge8Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.91919836, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17760.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17761", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17761" }, { "name": "ICSD", "value": "403086" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17761" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium germanate" ], "chemicalFormula": "CaGeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.557028632033805, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 450.16591027432116, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7671955014166665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4743999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca6Ge6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -198.94282547, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17761.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17765", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17765" }, { "name": "ICSD", "value": "36289" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17765" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc ditantalum oxide" ], "chemicalFormula": "Ta2ZnO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.218486512828, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 422.93039830538663, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0117385694444447, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002950619351826944, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0662000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9444444444444442e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta8Zn4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -309.93644815, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17765.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17768", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17768" }, { "name": "ICSD", "value": "76131" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17768" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium niobium carbide (3/3/1) - eta1" ], "chemicalFormula": "Nb3Cr3C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.673263446206401, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 386.6896338889359, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17806517232142888, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03141204821428545, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.642857142857144e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb12Cr12C4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -278.94264471, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17768.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17769", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17769" }, { "name": "ICSD", "value": "92288" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17769" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium fluoride sulfate(VI)" ], "chemicalFormula": "YSO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5646089254472453, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 380.0640187085858, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.096427668250356, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006914545714284515, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.8491, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Y4S4O16F4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -199.84459617, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17769.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1777", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1777" }, { "name": "ICSD", "value": "43689" }, { "name": "ICSD", "value": "43235" }, { "name": "ICSD", "value": "636879" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1777" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Germanium llithium (4/15)", "Lithium germanide (15/4)" ], "chemicalFormula": "Li15Ge4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.139316241999956, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 612.6940802665009, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3258134326315788, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5789473684210525e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Li30Ge8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.62854748, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1777.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17770", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17770" }, { "name": "ICSD", "value": "10127" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17770" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium praseodymium catena-phosphate" ], "chemicalFormula": "CsPr(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2703660534002337, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 598.8451219651785, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9429938004100538, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2958, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs2Pr2P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -262.054992, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17770.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17771", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17771" }, { "name": "ICSD", "value": "59888" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17771" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium tetramagnesium tris(arsenate)" ], "chemicalFormula": "NaMg4(AsO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8336480278001503, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 465.1732290134498, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.43467831775, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1921999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42d", "name": "Space Group" }, { "scalars": 122, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2Mg8As6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -242.30772284, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17771.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17774", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17774" }, { "name": "ICSD", "value": "35290" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17774" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium trilithium gallate" ], "chemicalFormula": "K2Li3GaO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9976216187424574, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 515.7077306420754, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0687739507499994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4186, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K8Li12Ga4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -194.30348223, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17774.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17777", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17777" }, { "name": "ICSD", "value": "260044" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17777" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentastrontium tris(arsenate) fluoride" ], "chemicalFormula": "Sr5As3O12F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.325326784696423, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 670.9652134480033, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.869470370532857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9026000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr10As6O24F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -269.74455691, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17777.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1778", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1778" }, { "name": "ICSD", "value": "163467" }, { "name": "ICSD", "value": "163820" }, { "name": "ICSD", "value": "163821" }, { "name": "ICSD", "value": "163822" }, { "name": "ICSD", "value": "163823" }, { "name": "ICSD", "value": "163824" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1778" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Beryllium oxide", "Beryllium oxide - zinc-blende-type" ], "chemicalFormula": "BeO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.970749439040526, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 13.980548086949062, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.114541765625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007103620000000532, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.8508, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.11965, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.11965, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.11965 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06908, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Be1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.19192116, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1778.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17783", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17783" }, { "name": "ICSD", "value": "106287" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17783" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gold magnesium (1/3)" ], "chemicalFormula": "Mg3Au", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.482809965677155, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 490.42245001066544, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.41363227208333314, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3cm", "name": "Space Group" }, { "scalars": 185, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 98.0, 47.0, 27.0, 0.0, 0.0, 0.0 ], [ 47.0, 98.0, 27.0, 0.0, 0.0, 0.0 ], [ 27.0, 27.0, 116.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 29.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 29.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 25.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.7, -6.1, -1.7, 0.0, 0.0, -0.0 ], [ -6.1, 13.7, -1.7, 0.0, 0.0, -0.0 ], [ -1.7, -1.7, 9.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 34.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 34.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 39.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg18Au6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.25723204, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17783.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17784", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17784" }, { "name": "ICSD", "value": "171795" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17784" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium titanium oxide germanate" ], "chemicalFormula": "CaTiGeO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9682145028594618, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 402.6957458112698, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0663645753645836, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9242999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca4Ti4Ge4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -240.86676406, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17784.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17785", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17785" }, { "name": "ICSD", "value": "62136" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17785" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium tetrasodium bis(catena-gallate)" ], "chemicalFormula": "KNa2GaO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.174170838849139, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 424.36997095261256, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9502517201785712, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5055, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Na8Ga4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.42757329, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17785.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17786", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17786" }, { "name": "ICSD", "value": "90331" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17786" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium disamarium telluride" ], "chemicalFormula": "Ba(SmTe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.987768180847544, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1052.1002887474924, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5539705528571426, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7957000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Sm8Te16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.2418386, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17786.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17789", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17789" }, { "name": "ICSD", "value": "415749" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17789" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium Oxoruthenate(VI)" ], "chemicalFormula": "K2RuO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9067428781545126, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 555.8794693838147, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7361585221428573, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5193, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28571425714285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Ru4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -162.20280758, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17789.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1779", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1779" }, { "name": "ICSD", "value": "653185" }, { "name": "ICSD", "value": "653186" }, { "name": "ICSD", "value": "653187" }, { "name": "ICSD", "value": "656517" }, { "name": "ICSD", "value": "33674" }, { "name": "ICSD", "value": "106154" }, { "name": "ICSD", "value": "52511" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1779" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Ytterbium telluride (1/1)", "Ytterbium(II) telluride" ], "chemicalFormula": "YbTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.760179960286198, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.33155207279864, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6718267900000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4687999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 95.0, 12.0, 12.0, 0.0, 0.0, 0.0 ], [ 12.0, 95.0, 12.0, 0.0, 0.0, 0.0 ], [ 12.0, 12.0, 95.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 19.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.9, -1.2, -1.2, 0.0, 0.0, 0.0 ], [ -1.2, 10.9, -1.2, 0.0, 0.0, 0.0 ], [ -1.2, -1.2, 10.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 51.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 51.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 51.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.73, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Yb1Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.01471251, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1779.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17791", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17791" }, { "name": "ICSD", "value": "96265" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17791" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetracadmium silicon selenide" ], "chemicalFormula": "Cd4SiSe6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.173557693473162, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 610.7925884990523, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5663684746875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0134781418181813, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8187, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cd8Si2Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.49964924, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17791.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17792", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17792" }, { "name": "ICSD", "value": "281504" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17792" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium octathiotrimercurodigermanate - alpha" ], "chemicalFormula": "K2Hg3(GeS4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.28572378396464, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 838.2787287687039, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8874694348333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5520999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Aea2", "name": "Space Group" }, { "scalars": 41, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Hg6Ge4S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.76347346, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17792.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17794", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17794" }, { "name": "ICSD", "value": "93337" }, { "name": "ICSD", "value": "165884" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17794" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium iridium germanide (1/1/2)" ], "chemicalFormula": "HoGe2Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.87779361137068, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 306.790200160304, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7914582437499993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.9375e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho4Ge8Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -103.43244254, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17794.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17799", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17799" }, { "name": "ICSD", "value": "4097" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17799" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium triisocyanatocadmate" ], "chemicalFormula": "KCdC3(NO)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5756778236987343, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 715.7707078274601, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0219819563309096, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004043911363635466, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1312, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.0936363636363636e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K4Cd4C12N12O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -309.95438509, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17799.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-178", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-178" }, { "name": "ICSD", "value": "58179" }, { "name": "ICSD", "value": "609516" }, { "name": "ICSD", "value": "609503" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-178" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminum thorium (1/1)", "Aluminium thorium (1/1)" ], "chemicalFormula": "ThAl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.043602975991332, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 106.94514039564167, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31911875000000034, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022679175000000384, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th2Al2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.59632638, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-178.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1780", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1780" }, { "name": "ICSD", "value": "650266" }, { "name": "ICSD", "value": "105919" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1780" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Rhodium scandium (1/1)" ], "chemicalFormula": "ScRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.24499167524984, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 33.889566827079825, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0415800999999991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 233.0, 90.0, 90.0, 0.0, 0.0, 0.0 ], [ 90.0, 233.0, 90.0, 0.0, 0.0, 0.0 ], [ 90.0, 90.0, 233.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 54.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 54.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 54.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.5, -1.5, -1.5, 0.0, 0.0, 0.0 ], [ -1.5, 5.5, -1.5, 0.0, 0.0, 0.0 ], [ -1.5, -1.5, 5.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc1Rh1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.76290366, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1780.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17801", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17801" }, { "name": "ICSD", "value": "30733" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17801" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium copper germanium (2/1/4)" ], "chemicalFormula": "Hf2CuGe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.8311839544999, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 240.21236600658665, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4396534464285712, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hf4Cu2Ge8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.15104097, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17801.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17803", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17803" }, { "name": "ICSD", "value": "411602" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17803" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrathallium tri-mue-thio-bis(tetrathiomolybdate)" ], "chemicalFormula": "Nb2Tl4S11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.686252392089352, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 961.0203697648769, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9736709220404416, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2121, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb4Tl8S22", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -168.71977318, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17803.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17805", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17805" }, { "name": "ICSD", "value": "171344" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17805" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium difluoride triselenostannate" ], "chemicalFormula": "Ba2SnSe3F2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.174669054802693, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 857.7475049135762, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2567486960201566, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7221999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.1875e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba8Sn4Se12F8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.9069972, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17805.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17806", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17806" }, { "name": "ICSD", "value": "52463" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17806" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vanadium tantalum silicide (4/2/5)" ], "chemicalFormula": "Ta2V4Si5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.379284827022696, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 317.77840953813677, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.38887297909090923, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1797383941515136, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00017128181818181818, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta4V8Si10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -182.84462332, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17806.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17807", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17807" }, { "name": "ICSD", "value": "416590" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17807" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium niobiouranate" ], "chemicalFormula": "LiUNbO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.6787897814584225, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 507.47607587540523, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.228550592222223, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0033073341666636225, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7534000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4U4Nb4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -311.10239435, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17807.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17808", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17808" }, { "name": "ICSD", "value": "98563" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17808" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrazinc diniobate" ], "chemicalFormula": "Nb2Zn4O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.6989533807535135, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 344.66494222037653, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3387875524166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.047423151166662514, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5331, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3c1", "name": "Space Group" }, { "scalars": 165, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb4Zn8O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -197.00333675, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17808.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1781", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1781" }, { "name": "ICSD", "value": "645792" }, { "name": "ICSD", "value": "645798" }, { "name": "ICSD", "value": "105287" }, { "name": "ICSD", "value": "105288" }, { "name": "ICSD", "value": "645803" }, { "name": "ICSD", "value": "645808" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1781" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium rhuthenium (1/2)", "Neodymium ruthenium (1/2)" ], "chemicalFormula": "NdRu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.151104025140206, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 113.323790419117, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1392588949999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd2Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.43650474, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1781.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17811", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17811" }, { "name": "ICSD", "value": "404083" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17811" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium tetraselenidoantimonate(V)" ], "chemicalFormula": "Cs3SbSe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.020173767712262, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1381.7669972997317, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9074356627343749, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5387000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs12Sb4Se16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -111.63462915, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17811.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17812", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17812" }, { "name": "ICSD", "value": "91329" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17812" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disamarium silicate telluride" ], "chemicalFormula": "Sm2SiTeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.305900820187915, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 548.152993077556, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.23103372125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007394765312498386, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7845000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sm8Si4Te4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -243.1408417, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17812.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17813", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17813" }, { "name": "ICSD", "value": "660120" }, { "name": "ICSD", "value": "58631" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17813" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold zirconium (4/1)" ], "chemicalFormula": "ZrAu4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.681850284480646, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 372.34474042014534, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4217258180000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Zr4Au16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.01782656, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17813.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17815", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17815" }, { "name": "ICSD", "value": "40567" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17815" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium gold silicide (8/6/40)" ], "chemicalFormula": "Ba4Si20Au3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.864927622066462, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1161.8263671565742, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.28206453907407397, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Si40Au6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -267.30587479, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17815.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17816", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17816" }, { "name": "ICSD", "value": "411721" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17816" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentasodium oxide arsenate(V)" ], "chemicalFormula": "Na5AsO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7455387215097002, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 652.8779139005097, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8973716437499994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0033796968181833975, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4127000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na20As4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -213.03835762, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17816.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17817", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17817" }, { "name": "ICSD", "value": "41181" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17817" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricalcium phyllo-tetraphoshidodigermanate(III)" ], "chemicalFormula": "Ca3(GeP2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.127273209347539, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 827.0833241697704, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7974789649867723, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7361999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca12Ge8P16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -176.15851661, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17817.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1782", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1782" }, { "name": "ICSD", "value": "44972" }, { "name": "ICSD", "value": "651805" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1782" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Scandium selenide (1/1)" ], "chemicalFormula": "ScSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.002107424094359, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 41.13610071948135, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5920698642968754, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 187.0, 27.0, 27.0, 0.0, 0.0, 0.0 ], [ 27.0, 187.0, 27.0, 0.0, 0.0, 0.0 ], [ 27.0, 27.0, 187.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 21.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 21.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.5, -0.7, -0.7, 0.0, 0.0, 0.0 ], [ -0.7, 5.5, -0.7, 0.0, 0.0, 0.0 ], [ -0.7, -0.7, 5.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 48.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 48.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 48.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.57, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc1Se1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.00413118, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1782.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17823", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17823" }, { "name": "ICSD", "value": "73086" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17823" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium catena-dithiotetraperthiotriborate" ], "chemicalFormula": "Tl3B3S10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.219312803580493, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 760.5349078831775, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.776339288789063, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8863000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl6B6S20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.40263744, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17823.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17825", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17825" }, { "name": "ICSD", "value": "35667" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17825" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium silicate - alpha', HT" ], "chemicalFormula": "Sr2SiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.399597962682183, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 403.5827053267881, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.430770355, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009033851428571715, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.376799999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr8Si4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -198.96649676, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17825.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17827", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17827" }, { "name": "ICSD", "value": "605609" }, { "name": "ICSD", "value": "418055" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17827" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium silver silicon selenide (3/1/1/7)", "Silver trineodymium silicon selenide" ], "chemicalFormula": "Nd3SiAgSe7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.106341573190563, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 609.8996675925425, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.339923478763021, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4489999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3", "name": "Space Group" }, { "scalars": 173, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd6Si2Ag2Se14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.12592376, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17827.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17829", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17829" }, { "name": "ICSD", "value": "51052" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17829" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium samarium rhodium oxide" ], "chemicalFormula": "Sr3SmRhO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.194526399702594, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 328.1775470019051, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.896796220227273, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0202999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr6Sm2Rh2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.76682269, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17829.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1783", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1783" }, { "name": "ICSD", "value": "76205" }, { "name": "ICSD", "value": "643454" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1783" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese sulfide", "Manganese sulfide - HT, beta" ], "chemicalFormula": "MnS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4146610826054213, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.61861307639985, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9486884577209054, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 67.0, 51.0, 51.0, 0.0, 0.0, 0.0 ], [ 51.0, 67.0, 51.0, 0.0, 0.0, 0.0 ], [ 51.0, 51.0, 67.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 23.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 23.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 44.5, -19.3, -19.3, 0.0, 0.0, 0.0 ], [ -19.3, 44.5, -19.3, 0.0, 0.0, 0.0 ], [ -19.3, -19.3, 44.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 43.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 43.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 43.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.54, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn2S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.0422912, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1783.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17830", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17830" }, { "name": "ICSD", "value": "413724" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17830" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trirubidium catena-tetragermanoaurate" ], "chemicalFormula": "Rb3Ge4Au", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.454622187075717, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 554.6260114300582, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2688553568749996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9193, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb6Ge8Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.62428093, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17830.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17832", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17832" }, { "name": "ICSD", "value": "72001" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17832" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium barium phosphate(V)" ], "chemicalFormula": "RbBaPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.4560139477210114, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 473.66375955592315, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0444430775850337, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.995900000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Ba4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -186.16558128, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17832.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17833", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17833" }, { "name": "ICSD", "value": "50512" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17833" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium germanide oxide" ], "chemicalFormula": "Ba3GeO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.165767132017921, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 643.698902874745, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4421993202500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37090000000000023, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba12Ge4O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.3894977, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17833.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17834", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17834" }, { "name": "ICSD", "value": "69552" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17834" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilanthanum silicate selenide" ], "chemicalFormula": "La2SiSeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.647039466859929, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 527.950695327824, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4120469485742193, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3068999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.125e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La8Si4Se4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -251.98295076, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17834.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17835", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17835" }, { "name": "ICSD", "value": "35641" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17835" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diantimony ditin sulfide" ], "chemicalFormula": "Sn2Sb2S5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.520293095723872, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 942.2800412498849, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6889035942013896, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018538218055554445, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.045, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn8Sb8S20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.16006019, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17835.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17836", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17836" }, { "name": "ICSD", "value": "75038" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17836" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium beryllium dineodymium oxide" ], "chemicalFormula": "BaNd2BeO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.868728460636024, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 497.83825604784164, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4525443709722214, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8754999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Nd8Be4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -269.71603317, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17836.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17838", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17838" }, { "name": "ICSD", "value": "28214" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17838" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium triterbium fluoride" ], "chemicalFormula": "Tb3KF10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.805422163157976, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 403.7967552001406, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.318828689421428, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.9507, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Tb6F20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -179.29581932, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17838.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17839", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17839" }, { "name": "ICSD", "value": "73463" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17839" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium sodium bis(selenate(VI)) - LT" ], "chemicalFormula": "K3Na(SeO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.963774693767417, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 477.58115524289644, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.813301073727678, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5517, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K6Na2Se4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.68128036, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17839.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1784", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1784" }, { "name": "ICSD", "value": "44288" }, { "name": "ICSD", "value": "53832" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1784" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cesium fluoride" ], "chemicalFormula": "CsF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.40602846215577, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.24934956958447, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.876941083095, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2602, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 40.0, 12.0, 12.0, 0.0, 0.0, 0.0 ], [ 12.0, 40.0, 12.0, 0.0, 0.0, 0.0 ], [ 12.0, 12.0, 40.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 29.1, -6.7, -6.7, 0.0, 0.0, 0.0 ], [ -6.7, 29.1, -6.7, 0.0, 0.0, 0.0 ], [ -6.7, -6.7, 29.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 124.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 124.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 124.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cs1F1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.03004722, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1784.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17841", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17841" }, { "name": "ICSD", "value": "91748" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17841" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetramagnesium diniobium oxide" ], "chemicalFormula": "Mg4Nb2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.223756322908433, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 335.7653696857223, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.116312589083334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4252000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3c1", "name": "Space Group" }, { "scalars": 165, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg8Nb4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -222.90050797, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17841.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17848", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17848" }, { "name": "ICSD", "value": "1997" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17848" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium silicide (3/1)" ], "chemicalFormula": "Nb3Si", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.386041486009687, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 551.8095687151414, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.425737599062499, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01823789677083454, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/n", "name": "Space Group" }, { "scalars": 86, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 278.0, 128.0, 128.0, 0.0, 0.0, -0.0 ], [ 128.0, 262.0, 172.0, -2.0, -0.0, 0.0 ], [ 128.0, 172.0, 262.0, 2.0, -0.0, 0.0 ], [ 0.0, -2.0, 2.0, 93.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, 82.0, 0.0 ], [ -0.0, 0.0, 0.0, -0.0, 0.0, 82.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.0, -1.5, -1.5, -0.0, -0.0, 0.0 ], [ -1.5, 7.2, -4.0, 0.3, 0.0, -0.0 ], [ -1.5, -4.0, 7.2, -0.3, 0.0, -0.0 ], [ -0.0, 0.3, -0.3, 10.8, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, -0.0, 12.2, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, -0.0, 12.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 184.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 184.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 184.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb24Si8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -299.81105997, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17848.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1785", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1785" }, { "name": "ICSD", "value": "649313" }, { "name": "ICSD", "value": "649318" }, { "name": "ICSD", "value": "649319" }, { "name": "ICSD", "value": "602795" }, { "name": "ICSD", "value": "77933" }, { "name": "ICSD", "value": "649306" }, { "name": "ICSD", "value": "649310" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1785" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium antimonide" ], "chemicalFormula": "PrSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.507073214362888, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 67.03011350016158, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.192067334999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.28687617, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1785.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17850", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17850" }, { "name": "ICSD", "value": "38325" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17850" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium tripotassium hexaoxodithorate" ], "chemicalFormula": "K3NaTh2O6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.29927556048153, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 438.9167380063279, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9781522581249997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6674999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K6Na2Th4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -161.14127093, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17850.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17853", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17853" }, { "name": "ICSD", "value": "1999" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17853" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium gallate - HT" ], "chemicalFormula": "YGaO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.3860151709057416, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 382.2257246988557, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1490149974166672, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027159736333331352, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8953000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3cm", "name": "Space Group" }, { "scalars": 185, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y6Ga6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -227.66311943, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17853.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17854", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17854" }, { "name": "ICSD", "value": "62229" }, { "name": "ICSD", "value": "167518" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17854" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium indium germanate" ], "chemicalFormula": "LiInGeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.035531296522543, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 340.8399917207407, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.192536466785714, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2777999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4In4Ge4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.13548567, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17854.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17856", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17856" }, { "name": "ICSD", "value": "57603" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17856" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium cobalt copper (7/1/2)" ], "chemicalFormula": "Al7CoCu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.243438545423164, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 586.8159370064653, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.27013415374999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0026443608749993075, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mnc", "name": "Space Group" }, { "scalars": 128, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 205.0, 58.0, 69.0, 0.0, 0.0, -0.0 ], [ 58.0, 205.0, 69.0, 0.0, 0.0, -0.0 ], [ 69.0, 69.0, 188.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 67.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 67.0, 0.0 ], [ -0.0, -0.0, -0.0, 0.0, 0.0, 51.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.7, -1.1, -1.7, 0.0, -0.0, 0.0 ], [ -1.1, 5.7, -1.7, -0.0, 0.0, 0.0 ], [ -1.7, -1.7, 6.6, -0.0, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, 14.9, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 0.0, 14.9, -0.0 ], [ 0.0, 0.0, -0.0, -0.0, -0.0, 19.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al28Co4Cu8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -176.98005621, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17856.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1786", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1786" }, { "name": "ICSD", "value": "612417" }, { "name": "ICSD", "value": "612418" }, { "name": "ICSD", "value": "612419" }, { "name": "ICSD", "value": "612420" }, { "name": "ICSD", "value": "58605" }, { "name": "ICSD", "value": "612405" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1786" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gold titanium (1/3)" ], "chemicalFormula": "Ti3Au", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.460277937409193, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.6896276313199, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3503004037500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 256.0, 81.0, 81.0, 0.0, 0.0, 0.0 ], [ 81.0, 256.0, 81.0, 0.0, 0.0, 0.0 ], [ 81.0, 81.0, 256.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 61.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 61.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 61.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.6, -1.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, 4.6, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, -1.1, 4.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 139.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 139.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 139.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti6Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.73968321, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1786.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17861", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17861" }, { "name": "ICSD", "value": "249385" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17861" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trithulium antimonide" ], "chemicalFormula": "Tm3Sb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.15715292048295, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 911.8578409378139, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5480651981250002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022153340624997853, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/n", "name": "Space Group" }, { "scalars": 86, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm24Sb8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -158.0517943, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17861.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17862", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17862" }, { "name": "ICSD", "value": "70055" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17862" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Silver germanium phosphide" ], "chemicalFormula": "Ag3Ge5P6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.088885045183487, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 569.5017987400159, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.03275328168367305, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5381, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 97.0, 49.0, 49.0, 0.0, 0.0, 0.0 ], [ 49.0, 97.0, 49.0, 0.0, 0.0, 0.0 ], [ 49.0, 49.0, 97.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 46.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 46.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 46.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 15.5, -5.2, -5.2, 0.0, 0.0, 0.0 ], [ -5.2, 15.5, -5.2, 0.0, 0.0, 0.0 ], [ -5.2, -5.2, 15.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 21.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 21.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.53, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ag6Ge10P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -128.99714196, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17862.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17864", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17864" }, { "name": "ICSD", "value": "93014" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17864" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium sodium tecto-nonaborate" ], "chemicalFormula": "BaNa(B3O5)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.545377317021254, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 649.2518042154044, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.949741610913461, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5009999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3c", "name": "Space Group" }, { "scalars": 161, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Na2B18O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -407.07647228, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17864.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17865", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17865" }, { "name": "ICSD", "value": "53191" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17865" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium niobium selenide (1/4/8) - supercell" ], "chemicalFormula": "Nb4CrSe8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.005149084763723, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 583.6222843660843, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6846514983653844, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14333531807692346, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31458847307692306, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb8Cr2Se16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -173.83821502, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17865.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17867", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17867" }, { "name": "ICSD", "value": "68108" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17867" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium manganese phosphide (1/2/12)" ], "chemicalFormula": "Mn2NbP12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.244044819941739, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 449.5361723885376, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3837123113267656, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04541388333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4Nb2P24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -198.10516804, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17867.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17868", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17868" }, { "name": "ICSD", "value": "16654" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17868" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium catena-arsenate(V)" ], "chemicalFormula": "NaAsO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1945494625768, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 455.0660834789834, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9056084667500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8378, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na6As6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.19204928, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17868.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17869", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17869" }, { "name": "ICSD", "value": "69655" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17869" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium trifluorocuprate" ], "chemicalFormula": "NaCuF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8781249573037266, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 245.82887805159788, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.308997816714, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007371125499999742, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07099999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00244676, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4Cu4F12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.87320028, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17869.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1787", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1787" }, { "name": "ICSD", "value": "104836" }, { "name": "ICSD", "value": "150830" }, { "name": "ICSD", "value": "54271" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1787" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium neodymium (3/1)" ], "chemicalFormula": "NdMg3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5335547005976364, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 102.04954529403733, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.12531300999999972, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -176.0, -184.0, -184.0, 0.0, 0.0, -0.0 ], [ -184.0, -176.0, -184.0, 0.0, 0.0, -0.0 ], [ -184.0, -184.0, -176.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 4.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, -0.0, 4.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 82.4, -42.1, -42.1, -0.0, 0.0, -0.0 ], [ -42.1, 82.4, -42.1, 0.0, -0.0, -0.0 ], [ -42.1, -42.1, 82.4, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 246.7, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, -0.0, 246.7, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 246.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": -182.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -182.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -182.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.51, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nd1Mg3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.04879802, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1787.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17871", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17871" }, { "name": "ICSD", "value": "57533" }, { "name": "ICSD", "value": "57534" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17871" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminum calcium cobalt (8/1/2)", "Aluminium calcium cobalt (8/1/2)" ], "chemicalFormula": "Ca(Al4Co)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4761993008465386, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 714.2328884854877, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4201744472727272, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -9.545454545454544e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4Al32Co8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -203.29893664, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17871.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17872", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17872" }, { "name": "ICSD", "value": "90335" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17872" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium diyttrium telluride" ], "chemicalFormula": "Ba(YTe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.402660140796252, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1014.936424958766, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5583201371428572, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8059000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7857142857142856e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Y8Te16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.36467768, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17872.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17874", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17874" }, { "name": "ICSD", "value": "412946" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17874" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper(II) disamarium tetraselenate(IV)" ], "chemicalFormula": "Sm2Cu(SeO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.900959974371418, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 590.9674871577097, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0177129607565796, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.52, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05263159210526316, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sm4Cu2Se8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -233.25683727, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17874.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17875", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17875" }, { "name": "ICSD", "value": "33795" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17875" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hexacalcium gallium nitride" ], "chemicalFormula": "Ca6GaN5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9723180827089037, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 424.8385020706407, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9601352168249994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8124000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 141.0, 52.0, 25.0, 0.0, 0.0, 0.0 ], [ 52.0, 141.0, 25.0, -0.0, 0.0, 0.0 ], [ 25.0, 25.0, 156.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 13.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 13.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 45.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.3, -2.9, -0.9, -0.0, 0.0, 0.0 ], [ -2.9, 8.3, -0.9, 0.0, -0.0, 0.0 ], [ -0.9, -0.9, 6.7, 0.0, -0.0, -0.0 ], [ -0.0, 0.0, 0.0, 76.4, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, 76.4, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 0.0, 22.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.77, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca12Ga2N10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.61402735, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17875.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17878", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17878" }, { "name": "ICSD", "value": "72163" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17878" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diholmium barium copper oxide" ], "chemicalFormula": "BaHo2CuO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.100242053841546, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 500.7958978145755, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1069352373611108, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0328072641666628, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Ho8Cu4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -257.258702, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17878.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1788", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1788" }, { "name": "ICSD", "value": "654040" }, { "name": "ICSD", "value": "987" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1788" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diarsenic(V) oxide", "Arsenic(V) oxide" ], "chemicalFormula": "As2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.2252168661453515, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 361.31503759579545, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5759061758928559, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00024852535714270374, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4032, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "As8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.05469574, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1788.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17880", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17880" }, { "name": "ICSD", "value": "58158" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17880" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium ruthenium (13/4)" ], "chemicalFormula": "Al13Ru4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.708845476867666, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 798.7775237433503, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5361540000000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Al39Ru12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -284.71801611, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17880.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17885", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17885" }, { "name": "ICSD", "value": "59001" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17885" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium digermanium(III) pentatelluride" ], "chemicalFormula": "Ba2Ge2Te5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.454701664604259, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1288.2395341609697, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.852251565, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6240999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Ge8Te20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -145.92571178, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17885.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17886", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17886" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17886" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "K2Al2Sb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5619675952977077, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1855.1947433339594, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37272714821428565, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9634, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K16Al16Sb24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -197.4068435, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17886.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17887", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17887" }, { "name": "ICSD", "value": "30583" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17887" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin(IV) diphosphate(V)" ], "chemicalFormula": "SnP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3384987603699146, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 582.2524071366468, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.505586866244048, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0403362297499994, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3217999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -278.03384955, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17887.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17888", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17888" }, { "name": "ICSD", "value": "281350" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17888" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium trizirconium oxide dodecafluoride" ], "chemicalFormula": "K2Zr3OF12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8204033868425387, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 517.9715789193543, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.885838184473889, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4252, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Zr6O2F24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -238.13899779, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17888.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17889", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17889" }, { "name": "ICSD", "value": "2346" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17889" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium potassium cyclo-triphosphate" ], "chemicalFormula": "KNa2(PO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5230315710819884, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 423.8417926101002, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.672140875035715, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003539598611109973, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0463000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Na4P6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -196.24277348, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17889.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17891", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17891" }, { "name": "ICSD", "value": "30384" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17891" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium yttrium silicate" ], "chemicalFormula": "NaYSiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5673772766265577, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 379.79117559494466, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3716679032142847, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2827, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Y4Si4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -214.96430697, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17891.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17892", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17892" }, { "name": "ICSD", "value": "409644" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17892" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dicalcium trinitridovanadate" ], "chemicalFormula": "Ca2VN3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.34934921836767, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 343.31267833601356, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3800231978566668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6608999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 193.0, 57.0, 58.0, 0.0, -4.0, 0.0 ], [ 57.0, 196.0, 48.0, 0.0, 17.0, 0.0 ], [ 58.0, 48.0, 147.0, 0.0, 10.0, 0.0 ], [ 0.0, 0.0, 0.0, 33.0, 0.0, 9.0 ], [ -4.0, 17.0, 10.0, 0.0, 50.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.0, 0.0, 54.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.3, -1.4, -2.1, 0.0, 1.4, 0.0 ], [ -1.4, 6.0, -1.2, 0.0, -1.8, 0.0 ], [ -2.1, -1.2, 8.1, 0.0, -1.4, 0.0 ], [ 0.0, 0.0, 0.0, 32.3, 0.0, -5.5 ], [ 1.4, -1.8, -1.4, 0.0, 20.8, 0.0 ], [ 0.0, 0.0, 0.0, -5.5, 0.0, 19.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 94.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.58, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca8V4N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -180.85083044, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17892.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17893", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17893" }, { "name": "ICSD", "value": "76075" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17893" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese niobium silicide (4/2/5)" ], "chemicalFormula": "Mn4Nb2Si5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.793523733079734, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 312.9845458352175, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2249674191379295, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2966925918434349, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8710743181818181, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn8Nb4Si10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -172.94183679, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17893.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17894", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17894" }, { "name": "ICSD", "value": "419350" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17894" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium samarium(III) bis(tetrathiophosphate(V))" ], "chemicalFormula": "Rb3Sm(PS4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.985752302749101, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 806.6805641619834, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4537763341921774, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1861, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.571428571428571e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb6Sm2P4S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.98554364, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17894.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17895", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17895" }, { "name": "ICSD", "value": "14114" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17895" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium pentafluoroberyllate" ], "chemicalFormula": "K3BeF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5471048149459143, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 577.0877794347797, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2582904739944447, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0014422902777786462, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.2165, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K12Be4F20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -173.81455754, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17895.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17897", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17897" }, { "name": "ICSD", "value": "72468" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17897" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium yttrium diphosphate" ], "chemicalFormula": "RbYP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.118776218036169, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 741.8216014692432, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1566879106764074, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0221, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Y4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -330.40077241, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17897.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-179", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-179" }, { "name": "ICSD", "value": "106225" }, { "name": "ICSD", "value": "106226" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-179" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium zinc (1/1)" ], "chemicalFormula": "YZn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.925357182336937, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 52.02583386890446, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08115972999999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27423580500000044, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Y1Zn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.902722, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-179.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17902", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17902" }, { "name": "ICSD", "value": "416039" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17902" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium sodium diruthenate(VI) - low temperature phase" ], "chemicalFormula": "K3Na(RuO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1337634428847676, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 498.538269648132, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.729356643928572, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28571429642857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K6Na2Ru4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -162.4402683, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17902.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17904", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17904" }, { "name": "ICSD", "value": "247560" }, { "name": "ICSD", "value": "2898" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17904" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dineodymium(III) titanium(IV) oxide", "Dineodymium titanium oxide" ], "chemicalFormula": "Nd2TiO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.729320761671445, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 482.68343661653415, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.8010406622395827, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3137999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.375e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd8Ti4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -276.02470058, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17904.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17905", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17905" }, { "name": "ICSD", "value": "260060" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17905" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium hexamercury heptasulfide" ], "chemicalFormula": "Cs2Hg6S7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.400418113697565, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 878.8896531181791, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7145238962291661, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9796, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2nm", "name": "Space Group" }, { "scalars": 102, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs4Hg12S14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.00432147, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17905.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17906", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17906" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17906" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "PrF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.232955403950681, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 316.3430953489929, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.2702400746425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1638774612499967, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4589, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr6F18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.72613572, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17906.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17908", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17908" }, { "name": "ICSD", "value": "616084" }, { "name": "ICSD", "value": "203086" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17908" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium tetrathiotitanate", "Dibarium tetrathiostitanate" ], "chemicalFormula": "Ba2TiS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.752585195226624, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 797.8919666361852, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.193056736488096, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0967999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Ti4S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -163.84322241, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17908.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17909", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17909" }, { "name": "ICSD", "value": "85586" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17909" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silicon oxide", "Chabazite" ], "chemicalFormula": "SiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4762377638653095, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 811.0264170167384, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.272913901388889, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011732789444444336, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.7313, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Si12O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -284.52700838, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17909.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1791", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1791" }, { "name": "ICSD", "value": "58152" }, { "name": "ICSD", "value": "58153" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1791" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium rhodium (5/2)" ], "chemicalFormula": "Al5Rh2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.22941092494659, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 432.76511175646715, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7445575896428573, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 224.0, 87.0, 74.0, 0.0, 0.0, 0.0 ], [ 87.0, 224.0, 74.0, 0.0, 0.0, 0.0 ], [ 74.0, 74.0, 265.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 78.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 78.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 69.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.5, -1.8, -1.0, 0.0, 0.0, -0.0 ], [ -1.8, 5.5, -1.0, 0.0, 0.0, -0.0 ], [ -1.0, -1.0, 4.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.7, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 12.7, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 14.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al20Rh8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -154.60155887, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1791.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17910", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17910" }, { "name": "ICSD", "value": "44741" }, { "name": "ICSD", "value": "637215" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17910" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium germanide (5/3)" ], "chemicalFormula": "Nb5Ge3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.21162296783542, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 276.0082741497619, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4034162324999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.065724987500003, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.028659375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb10Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -135.35135565, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17910.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17911", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17911" }, { "name": "ICSD", "value": "36659" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17911" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium zinc oxide" ], "chemicalFormula": "Ba2ZnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.886989245705102, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 437.8406003035153, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5428766577083333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6719, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -9.166666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Zn4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.33094809, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17911.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17912", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17912" }, { "name": "ICSD", "value": "89608" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17912" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trirubidium antimony selenide" ], "chemicalFormula": "Rb3SbSe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6401929134996487, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1122.2520652866165, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9620756886830358, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3028, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb12Sb4Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.89378378, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17912.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17913", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17913" }, { "name": "ICSD", "value": "409597" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17913" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diterbium silicate selenide" ], "chemicalFormula": "Tb2SiSeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.978196624351676, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 465.3507069735309, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.367146256178385, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5839, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.125e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tb8Si4Se4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -248.15305741, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17913.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17914", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17914" }, { "name": "ICSD", "value": "10351" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17914" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium tetragallium oxide" ], "chemicalFormula": "CaGa4O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.252230519301409, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 336.5929863263727, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5202003486458344, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5336, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2Ga8O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -147.99417525, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17914.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17916", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17916" }, { "name": "ICSD", "value": "157111" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17916" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Triyttrium copper(I) germanium selenide" ], "chemicalFormula": "Y3CuGeSe7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.569609488552672, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 569.8245458180413, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2682087991796873, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1180000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3", "name": "Space Group" }, { "scalars": 173, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Y6Cu2Ge2Se14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -135.54253017, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17916.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17918", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17918" }, { "name": "ICSD", "value": "171343" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17918" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium difluoride trithiostannate" ], "chemicalFormula": "Ba2SnS3F2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.405679466218376, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 795.3614930399649, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.549882365258438, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3078000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba8Sn4S12F8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.98630411, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17918.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17921", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17921" }, { "name": "ICSD", "value": "4410" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17921" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Difluoroselenium-mue-oxo-pentafluoroniobium" ], "chemicalFormula": "NbSeOF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.111796667951087, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 684.8667983412788, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7578478873173746, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5146999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nb4Se4O4F28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -221.44435604, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17921.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17922", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17922" }, { "name": "ICSD", "value": "22225" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17922" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium diphosphate(V) - alpha" ], "chemicalFormula": "Ca2P2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.813455770872476, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 599.8911682495607, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2326336697673166, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5138, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca8P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -319.99759553, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17922.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17924", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17924" }, { "name": "ICSD", "value": "39399" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17924" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead zinc diphosphate(V)" ], "chemicalFormula": "ZnP2PbO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.978457010862442, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 595.7809921002377, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.452795015221862, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2572, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zn4P8Pb4O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -289.58433741, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17924.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17926", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17926" }, { "name": "ICSD", "value": "87995" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17926" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium nickel antimonide (3/3/4)" ], "chemicalFormula": "Zr3Ni3Sb4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.154669105187644, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 381.518830236686, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6525383349999991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4371999999999989, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr6Ni6Sb8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.00179826, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17926.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17927", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17927" }, { "name": "ICSD", "value": "90334" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17927" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium didysprosium telluride" ], "chemicalFormula": "Ba(DyTe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.3827151237349, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1012.265790776756, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5431626760714288, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7862, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.714285714285714e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Dy8Te16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.98775405, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17927.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17928", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17928" }, { "name": "ICSD", "value": "90337" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17928" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dierbium telluride" ], "chemicalFormula": "Ba(ErTe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.543120799788243, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 997.1119912751305, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5262247446428572, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7848999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Er8Te16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.27737373, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17928.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17929", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17929" }, { "name": "ICSD", "value": "59858" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17929" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium diholmium tricopper(I) pentasulfide" ], "chemicalFormula": "RbHo2Cu3S5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.618353160223118, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 452.96432056207874, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5483276077556822, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4781999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb2Ho4Cu6S10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.55190941, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17929.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1793", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1793" }, { "name": "ICSD", "value": "51048" }, { "name": "ICSD", "value": "81539" }, { "name": "ICSD", "value": "81540" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1793" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium telluride (3/1)" ], "chemicalFormula": "Zr3Te", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.205171826373487, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 369.91638226781265, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5012852193750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Zr12Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -123.17737959, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1793.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17935", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17935" }, { "name": "ICSD", "value": "171234" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17935" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dineodymium trizinc hexagermanide" ], "chemicalFormula": "Nd2(ZnGe2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.900410418293033, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 443.04923087273596, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.40464474636363623, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Zn6Ge12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.0751875, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17935.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17939", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17939" }, { "name": "ICSD", "value": "30348" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17939" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium hexafluorosilicate", "Malladrite" ], "chemicalFormula": "Na2SiF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.703330462920387, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 346.5429896938366, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3368218944970374, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05914996000000006, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.8676, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na6Si3F18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.81728244, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17939.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1794", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1794" }, { "name": "ICSD", "value": "26957" }, { "name": "ICSD", "value": "163825" }, { "name": "ICSD", "value": "163826" }, { "name": "ICSD", "value": "163827" }, { "name": "ICSD", "value": "162676" }, { "name": "ICSD", "value": "163829" }, { "name": "ICSD", "value": "163828" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1794" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Beryllium oxide" ], "chemicalFormula": "BeO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.41854731640664, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 12.149226423590816, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6396875556249997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4819578300000007, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 8.168299999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Be1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.24221274, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1794.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17941", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17941" }, { "name": "ICSD", "value": "2040" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17941" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium boron oxide" ], "chemicalFormula": "Na2B4O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1734354390724664, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 614.9389806201932, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.759225787916667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.618, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8B16O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -379.36961407, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17941.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17942", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17942" }, { "name": "ICSD", "value": "74784" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17942" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium nickel phosphide (1/2/1)" ], "chemicalFormula": "MgNi2P", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.590660382334777, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.14062125705388, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5678899332738094, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg4Ni8P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.29843432, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17942.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17944", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17944" }, { "name": "ICSD", "value": "80542" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17944" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium calcium pentafluoroaluminate fluoride - beta" ], "chemicalFormula": "NaCaAlF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7876192778743993, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 364.62932108674806, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.854510391348889, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 7.1135, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P321", "name": "Space Group" }, { "scalars": 150, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na3Ca3Al3F18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -150.82031826, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17944.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17945", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17945" }, { "name": "ICSD", "value": "170334" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17945" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium hexaselenophosphate" ], "chemicalFormula": "RbPSe6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8061033571803864, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1029.980085104185, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34527900526971766, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8607999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.59375e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pca2_1", "name": "Space Group" }, { "scalars": 29, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4P4Se24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.27909085, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17945.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17947", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17947" }, { "name": "ICSD", "value": "10006" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17947" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicopper(I) barium tetrathiogermanate" ], "chemicalFormula": "BaCu2GeS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.3664487465079835, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 530.8755616097003, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.142367597239583, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9664999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3_121", "name": "Space Group" }, { "scalars": 152, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba3Cu6Ge3S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.23135118, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17947.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17948", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17948" }, { "name": "ICSD", "value": "95227" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17948" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetramercury silicon sulfide" ], "chemicalFormula": "Si(Hg2S3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.196871662584493, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 548.1663168160981, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6293052185795454, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013996535909090557, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4393, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.186363636363636e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Si2Hg8S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.69799382, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17948.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1795", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1795" }, { "name": "ICSD", "value": "25596" }, { "name": "ICSD", "value": "60246" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1795" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium(III) fluoride" ], "chemicalFormula": "NbF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3717128789083395, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.8252137089327, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9567274171425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1682514792916665, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb1F3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.20458194, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1795.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17951", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17951" }, { "name": "ICSD", "value": "71589" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17951" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetracesium trizinc fluoride" ], "chemicalFormula": "Cs4Zn3F10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.628633190750762, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 658.5517107613111, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8311877001117653, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6800999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs8Zn6F20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.14930896, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17951.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17953", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17953" }, { "name": "ICSD", "value": "85008" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17953" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium diniobate", "Columbite-(Mg)" ], "chemicalFormula": "MgNb2O6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.7585823330118915, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 427.28227978561796, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1175341652777777, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4118000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg4Nb8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -301.1314951, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17953.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17954", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17954" }, { "name": "ICSD", "value": "52685" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17954" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium copper tin sulfide (1/2/1/4)" ], "chemicalFormula": "BaCu2SnS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.485214206093791, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 567.9871457092534, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.137437296197917, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3868999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3_121", "name": "Space Group" }, { "scalars": 152, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba3Cu6Sn3S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -111.27348163, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17954.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17956", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17956" }, { "name": "ICSD", "value": "23198" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17956" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium uranate" ], "chemicalFormula": "Ca2UO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.516371633890214, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 479.4430854738009, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.64855519828125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016492597187509617, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1350000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.125e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca8U4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -262.58547878, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17956.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17959", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17959" }, { "name": "ICSD", "value": "91328" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17959" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dineodymium silicate telluride" ], "chemicalFormula": "Nd2SiTeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.966816344759441, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 565.6827354257837, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2271260825, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006892364375000071, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7858999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd8Si4Te4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -243.40505482, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17959.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1796", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1796" }, { "name": "ICSD", "value": "604388" }, { "name": "ICSD", "value": "42674" }, { "name": "ICSD", "value": "660244" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1796" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium telluride (5/3)", "Thallium telluride (5/3) - gamma" ], "chemicalFormula": "Tl5Te3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.14054488770822, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 573.0786951971668, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14265366000000013, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1400975349573872, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8125e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tl10Te6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.80403254, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1796.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17960", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17960" }, { "name": "ICSD", "value": "78485" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17960" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium disamarium oxide" ], "chemicalFormula": "BaSm2O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.009380908419873, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 475.7422141955245, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.589855319642857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1428000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Sm8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -213.69977669, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17960.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17964", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17964" }, { "name": "ICSD", "value": "40453" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17964" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium digermanium pentaselenide" ], "chemicalFormula": "Na2Ge2Se5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.793146684371335, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1026.2452309707833, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6093054694965273, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4022999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8Ge8Se20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.20974065, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17964.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17965", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17965" }, { "name": "ICSD", "value": "411170" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17965" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium potassium telluride" ], "chemicalFormula": "KGaTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.045834485640099, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1195.2471884225047, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7017716396874998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2481, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Ga8Te16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -105.77310299, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17965.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17966", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17966" }, { "name": "ICSD", "value": "240260" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17966" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium rubidium diphosphate" ], "chemicalFormula": "KInP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3092510566424913, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 658.0626938939937, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6358922761309524, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8447000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4In4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -293.03319041, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17966.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1797", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1797" }, { "name": "ICSD", "value": "104916" }, { "name": "ICSD", "value": "643071" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1797" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese nickel (1/1)" ], "chemicalFormula": "MnNi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.628919003849205, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 49.46688698012569, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.03866551818965469, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0386831020402294, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1620189, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 153.0, 140.0, 140.0, 0.0, 0.0, 0.0 ], [ 140.0, 169.0, 148.0, 0.0, 0.0, 0.0 ], [ 140.0, 148.0, 169.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 109.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 104.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 104.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 35.1, -15.5, -15.5, 0.0, 0.0, 0.0 ], [ -15.5, 31.7, -14.8, 0.0, 0.0, 0.0 ], [ -15.5, -14.8, 31.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 149.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 148.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 150.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 9.96, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn2Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.02763475, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1797.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17971", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17971" }, { "name": "ICSD", "value": "203142" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17971" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium lithium praseodymium(IV) oxide (2/14/3/14)" ], "chemicalFormula": "Rb2Li14Pr3O14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5315254822357693, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 430.15436660080854, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2690922944696967, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08181662672348278, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09090909696969697, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb2Li14Pr3O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -177.135316, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17971.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17972", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17972" }, { "name": "ICSD", "value": "27330" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17972" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dimercury hexafluorooxodizincate" ], "chemicalFormula": "Zn2Hg2OF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.317182070830375, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 300.45898226084853, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0558822934900003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8682, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zn4Hg4O2F12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.04591978, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17972.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17973", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17973" }, { "name": "ICSD", "value": "202917" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17973" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricesium heptafluorogermanate" ], "chemicalFormula": "Cs3GeF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.304263775664254, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 466.29980979678976, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0437292425754547, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002275560909091645, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3869, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs6Ge2F14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.22892714, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17973.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17974", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17974" }, { "name": "ICSD", "value": "172518" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17974" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium dimercury" ], "chemicalFormula": "Na3Hg2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.380371245530337, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 580.4069561170794, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.21646929099999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007556989999999431, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.23e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Na12Hg8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.51308824, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17974.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17975", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17975" }, { "name": "ICSD", "value": "83598" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17975" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium strontium phosphate" ], "chemicalFormula": "KSrPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5953272771954463, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 409.5586117784437, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.080418135085034, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0889, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Sr4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -186.73563361, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17975.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17977", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17977" }, { "name": "ICSD", "value": "38073" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17977" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron arsenide (12/5)" ], "chemicalFormula": "Fe12As5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.138862383646979, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 213.1556764152503, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07013933617647063, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04741153661764841, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3757168352941176, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R32", "name": "Space Group" }, { "scalars": 155, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe12As5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.01507129, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17977.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17978", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17978" }, { "name": "ICSD", "value": "300186" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17978" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentarubidium triphosphidogermanate" ], "chemicalFormula": "Rb5GeP3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.045382320692511, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1293.1499529440382, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32286317936507913, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46140000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3888888888888889e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb20Ge4P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.28349186, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17978.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17979", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17979" }, { "name": "ICSD", "value": "245729" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17979" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium tecto-dialumodisilicate" ], "chemicalFormula": "BaAl2(SiO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.262580365258365, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 764.3762808889372, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4678642146153846, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002018337115384128, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7813, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Al8Si8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -396.88665008, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17979.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1798", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1798" }, { "name": "ICSD", "value": "621315" }, { "name": "ICSD", "value": "102217" }, { "name": "ICSD", "value": "102218" }, { "name": "ICSD", "value": "621483" }, { "name": "ICSD", "value": "402095" }, { "name": "ICSD", "value": "621489" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1798" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cerium magnesium hydride (1/3/3)", "Cerium magnesium (1/3)" ], "chemicalFormula": "CeMg3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5116008700200094, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 100.73646748969377, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.02960544374999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.246148475, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 62.0, 26.0, 26.0, 0.0, -0.0, 0.0 ], [ 26.0, 62.0, 26.0, 0.0, 0.0, -0.0 ], [ 26.0, 26.0, 62.0, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 41.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 41.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 41.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 21.8, -6.5, -6.5, -0.0, 0.0, 0.0 ], [ -6.5, 21.8, -6.5, 0.0, -0.0, 0.0 ], [ -6.5, -6.5, 21.8, 0.0, 0.0, -0.0 ], [ -0.0, 0.0, 0.0, 24.4, -0.0, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, 24.4, -0.0 ], [ 0.0, 0.0, -0.0, -0.0, -0.0, 24.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.91, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ce1Mg3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.83950944, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1798.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17980", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17980" }, { "name": "ICSD", "value": "409563" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17980" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium tetrathiomolybdate" ], "chemicalFormula": "K2MoS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4146688141113954, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 831.8181291670973, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3184215541071436, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4127999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Mo4S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.58686501, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17980.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17981", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17981" }, { "name": "ICSD", "value": "86476" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17981" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trieuropium iridium(V) oxide" ], "chemicalFormula": "Eu3IrO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.237881961405519, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 306.4340106722218, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6123969335227275, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4654012, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu6Ir2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -196.34062691, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17981.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17984", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17984" }, { "name": "ICSD", "value": "95093" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17984" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octasilver tin(IV) selenide - beta" ], "chemicalFormula": "Ag8SnSe6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.670739580041168, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 724.5895964104337, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1542858294374999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0009999999999998899, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmn2_1", "name": "Space Group" }, { "scalars": 31, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ag16Sn2Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -99.82946092, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17984.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17985", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17985" }, { "name": "ICSD", "value": "36466" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17985" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentacalcium catena-mue-perantimonido-bis(diantimonidogallate(0))" ], "chemicalFormula": "Ca5(GaSb3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.6076524823392475, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 771.5140087910167, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7604789661538459, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca10Ga4Sb12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.37472708, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17985.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17986", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17986" }, { "name": "ICSD", "value": "6105" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17986" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium trioxotitanate" ], "chemicalFormula": "TiTl2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.845860966808574, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 489.61598766732254, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2686480925694443, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0959000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti4Tl8O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.77262982, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17986.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17987", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17987" }, { "name": "ICSD", "value": "653564" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17987" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium oxide (11/20)" ], "chemicalFormula": "Tb11O20", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.735756174113351, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 443.9477501940003, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4644269218817203, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08679173250000005, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22580646129032259, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb11O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -242.95501495, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17987.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17988", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17988" }, { "name": "ICSD", "value": "73023" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17988" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium manganese phosphide (2/12/7)" ], "chemicalFormula": "U2Mn12P7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.45562926598001, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 265.5350149632554, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6564378230103988, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5550416523809524, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6", "name": "Space Group" }, { "scalars": 174, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Mn12P7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -184.12234268, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17988.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17989", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17989" }, { "name": "ICSD", "value": "24599" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17989" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetrathiophosphate" ], "chemicalFormula": "K3PS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.020887035248433, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 908.8812942314802, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3372360421056553, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7739000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K12P4S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -133.02967461, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17989.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1799", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1799" }, { "name": "ICSD", "value": "102688" }, { "name": "ICSD", "value": "625344" }, { "name": "ICSD", "value": "625347" }, { "name": "ICSD", "value": "625321" }, { "name": "ICSD", "value": "625328" }, { "name": "ICSD", "value": "625331" }, { "name": "ICSD", "value": "625342" }, { "name": "ICSD", "value": "625343" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1799" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt tantalum (2/1)" ], "chemicalFormula": "TaCo2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.031667060144768, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 76.151842000741, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.21619791499999982, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021249473999999324, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2190981333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 383.0, 174.0, 174.0, 0.0, 0.0, 0.0 ], [ 174.0, 383.0, 174.0, 0.0, 0.0, 0.0 ], [ 174.0, 174.0, 383.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 131.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 131.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 131.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.6, -1.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, 3.6, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, -1.1, 3.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 243.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 243.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 243.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ta2Co4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.44433963, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1799.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17997", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17997" }, { "name": "ICSD", "value": "69103" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17997" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dititanium(III) bis(diphosphate(V))" ], "chemicalFormula": "BaTi2(P2O7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4014617863597714, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 567.2185908046379, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.00438194372449, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04225943047675784, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0952380880952381, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Ti4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -323.40230463, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17997.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-17998", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-17998" }, { "name": "ICSD", "value": "170597" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-17998" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium rhodium oxide" ], "chemicalFormula": "Ca(RhO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.525833077247589, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 315.4103111772472, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8100883689285712, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8186999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4Rh8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -185.20309283, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-17998.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18" }, { "name": "ICSD", "value": "104192" }, { "name": "ICSD", "value": "43580" }, { "name": "ICSD", "value": "52495" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium - alpha", "Terbium" ], "chemicalFormula": "Tb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.119996877483333, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 65.00045090912391, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007275328333333775, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007275328333333775, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "scalars": "Tb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.23872607, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1800", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1800" }, { "name": "ICSD", "value": "618524" }, { "name": "ICSD", "value": "602772" }, { "name": "ICSD", "value": "2446" }, { "name": "ICSD", "value": "2447" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1800" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium carbide (2/3)" ], "chemicalFormula": "Nd2C3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.738085910763085, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 319.8959595812581, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16667557724999965, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000563935, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd8C12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -152.17328152, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1800.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18002", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18002" }, { "name": "ICSD", "value": "38324" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18002" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilithium potassium germanate" ], "chemicalFormula": "KLi3GeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0284744563061485, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 431.09982722727216, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.249962036944444, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9368, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Li12Ge4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -194.52325813, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18002.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18003", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18003" }, { "name": "ICSD", "value": "402075" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18003" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium copper(I) tetrasulfide" ], "chemicalFormula": "CsCuS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.22374052813045, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 669.031516983864, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8851747814583332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7616, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs4Cu4S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.49260041, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18003.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18005", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18005" }, { "name": "ICSD", "value": "81538" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18005" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium yttrium titanate" ], "chemicalFormula": "NaYTiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.1306769614935925, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 359.80790223942665, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3857159470238094, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020459273571429293, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3749, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Y4Ti4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -225.24874025, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18005.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18006", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18006" }, { "name": "ICSD", "value": "74020" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18006" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium phyllo-tetrathiodicuprato(I)stannate" ], "chemicalFormula": "Rb2Cu2SnS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.054520906515524, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 446.4101912496203, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9606376029166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010579755297621674, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8784999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Cu4Sn2S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.28265648, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18006.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18008", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18008" }, { "name": "ICSD", "value": "32647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18008" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium trithiomercurate" ], "chemicalFormula": "Ba2HgS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.413350029306703, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 701.1530348787335, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7824241228645832, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01278144166666717, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3556, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Hg4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.98034638, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18008.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18010", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18010" }, { "name": "ICSD", "value": "73318" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18010" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ditantalum tripalladium selenide" ], "chemicalFormula": "Ta2Pd3Se8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.889382275815072, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 632.8622187256117, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6284877479807693, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6518000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.692307692307692e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta4Pd6Se16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -150.62283589, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18010.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18014", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18014" }, { "name": "ICSD", "value": "107715" }, { "name": "ICSD", "value": "108477" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18014" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron thorium (3/7)" ], "chemicalFormula": "Th7Fe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.754900372740986, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 506.2324481307841, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.12489641599999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007899999999999352, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.335e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th14Fe6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -157.03110838, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18014.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18019", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18019" }, { "name": "ICSD", "value": "87836" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18019" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium samarium bis(phosphate(V))" ], "chemicalFormula": "K3Sm(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6649520706108962, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 414.6622657919049, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9964490618707487, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9728, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K6Sm2P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -189.282663, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18019.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1802", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1802" }, { "name": "ICSD", "value": "24755" }, { "name": "ICSD", "value": "645307" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1802" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium(IV) sulfide", "Niobium sulfide (1/2)" ], "chemicalFormula": "NbS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.948505784095956, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 66.04144333617846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4176273427083335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03636428166666583, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0287453, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 133.0, 33.0, 1.0, 0.0, 0.0, 0.0 ], [ 33.0, 133.0, 1.0, -0.0, 0.0, 0.0 ], [ 1.0, 1.0, 8.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 50.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.1, -2.0, -1.0, -6.1, 0.0, -0.0 ], [ -2.0, 8.1, -1.0, 6.1, 0.0, -0.0 ], [ -1.0, -1.0, 126.5, 0.0, -0.0, 0.0 ], [ -6.1, 6.1, 0.0, 1475.1, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 1475.1, -12.1 ], [ -0.0, -0.0, 0.0, 0.0, -12.1, 20.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 81.81, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb1S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.29774097, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1802.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18021", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18021" }, { "name": "ICSD", "value": "42922" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18021" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Molybdenum germanium carbide (5/3/1)" ], "chemicalFormula": "Ge3Mo5C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.131401517513751, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 258.0916838727107, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.06904705652777762, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0648986475555553, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ge6Mo10C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.05335211, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18021.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18022", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18022" }, { "name": "ICSD", "value": "62593" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18022" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilead tetraphosphate(V)" ], "chemicalFormula": "P4Pb3O13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.447988263300319, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 581.2430605428784, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4656026359315484, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0035502376874863018, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0762, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "P8Pb6O26", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -274.130603, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18022.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18024", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18024" }, { "name": "ICSD", "value": "23788" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18024" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium molybdenum boride (9/4/1)" ], "chemicalFormula": "Hf9BMo4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.303942699670253, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 540.1044058455425, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1824341504761914, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hf18B2Mo8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -284.53701667, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18024.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18026", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18026" }, { "name": "ICSD", "value": "240990" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18026" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium zinc (1/11)" ], "chemicalFormula": "SrZn11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.671607317875225, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 401.7779972714111, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1730218379166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr2Zn22", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.50812309, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18026.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18027", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18027" }, { "name": "ICSD", "value": "70062" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18027" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium carbon (1/10)" ], "chemicalFormula": "BaC10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5474896506282643, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 723.011287454508, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16953685962121165, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16953685962121234, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18229999999999968, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba6C60", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -553.89976954, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18027.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18032", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18032" }, { "name": "ICSD", "value": "103837" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18032" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium niobium (4/5)" ], "chemicalFormula": "Nb5Ga4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.110098083690941, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 304.4314157517052, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.33665901111111096, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010039742164751786, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.261666666666668e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb10Ga8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -131.4667167, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18032.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18033", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18033" }, { "name": "ICSD", "value": "905" }, { "name": "ICSD", "value": "20049" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18033" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper disodium tetrasilicate", "Sodium copper silicate *" ], "chemicalFormula": "Na2Si4CuO10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8230177616958616, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 449.2327011296621, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.796443370441176, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021322378382356177, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.058823526470588236, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Si8Cu2O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -236.59578253, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18033.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18036", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18036" }, { "name": "ICSD", "value": "74785" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18036" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium nickel phosphide (1/2/2) - alpha" ], "chemicalFormula": "Th(NiP)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.592086083909459, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 318.0135059101933, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.047600079238095, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Th4Ni8P8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -140.05825832, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18036.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18037", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18037" }, { "name": "ICSD", "value": "75526" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18037" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium zinc niobium oxide" ], "chemicalFormula": "LiNbZnO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.700028830160823, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 323.98537995447106, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5912528189285706, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003243311785717573, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7779, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_322", "name": "Space Group" }, { "scalars": 95, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "422", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Nb4Zn4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -193.47506551, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18037.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1804", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1804" }, { "name": "ICSD", "value": "80930" }, { "name": "ICSD", "value": "20389" }, { "name": "ICSD", "value": "33576" }, { "name": "ICSD", "value": "24650" }, { "name": "ICSD", "value": "79981" }, { "name": "ICSD", "value": "79982" }, { "name": "ICSD", "value": "79983" }, { "name": "ICSD", "value": "79984" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1804" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron nitride (3/1) - epsilon", "Iron nitride (3/1)", "Siderazot", "Iron nitride (3/1)- epsilon" ], "chemicalFormula": "Fe3N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.421217592641006, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 81.24194038817436, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16656090559500214, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.54275165, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_322", "name": "Space Group" }, { "scalars": 182, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "622", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 320.0, 144.0, 149.0, 0.0, 0.0, 0.0 ], [ 144.0, 320.0, 149.0, 0.0, 0.0, 0.0 ], [ 149.0, 149.0, 338.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 107.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 107.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 88.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.4, -1.3, -1.3, 0.0, 0.0, -0.0 ], [ -1.3, 4.4, -1.3, 0.0, 0.0, -0.0 ], [ -1.3, -1.3, 4.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.4, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 9.4, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 11.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 207.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 207.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 207.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe6N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.00360652, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1804.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18040", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18040" }, { "name": "ICSD", "value": "281289" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18040" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium praseodymium fluoride" ], "chemicalFormula": "KPrF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.445742783796698, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 382.475782753538, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.9971697787099996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 7.1314, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Pr4F16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -142.17009083, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18040.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18042", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18042" }, { "name": "ICSD", "value": "30341" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18042" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium diterbium oxide" ], "chemicalFormula": "Tb2SrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.341220475552942, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 424.76336839181334, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.73462802547619, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008710751607154066, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6621999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4Tb8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -216.0503254, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18042.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18043", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18043" }, { "name": "ICSD", "value": "67648" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18043" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexastrontium yttrium scandium hexakis(borate)" ], "chemicalFormula": "Sr6YSc(BO3)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.01396695182162, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 418.8352820635555, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3575270728906252, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4962, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Sr6Y1Sc1B6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -246.61277611, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18043.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18045", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18045" }, { "name": "ICSD", "value": "36647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18045" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium europium(II) phosphate(V)" ], "chemicalFormula": "EuKPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.653613002686913, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 408.2591553641608, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0228299786564627, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9541999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999999964285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Eu4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -219.63363917, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18045.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18048", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18048" }, { "name": "ICSD", "value": "86184" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18048" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium zinc arsenate(V) - alpha" ], "chemicalFormula": "LiZnAsO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.717209136831517, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 566.2647160728221, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0119358485714294, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9218, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3", "name": "Space Group" }, { "scalars": 146, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li6Zn6As6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -233.13357762, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18048.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18049", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18049" }, { "name": "ICSD", "value": "9212" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18049" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Germanium oxide hexakis(phosphate)" ], "chemicalFormula": "Ge5P6O25", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2761927372374386, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 481.0148079801198, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.435853065967262, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5718, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ge5P6O25", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -249.06647796, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18049.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1805", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1805" }, { "name": "ICSD", "value": "103297" }, { "name": "ICSD", "value": "103298" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1805" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium rhodium (1/5)" ], "chemicalFormula": "ErRh5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.031627361422885, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 102.62611144946628, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2865927416666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09725826166666707, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3333333333333334e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Rh5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.03546945, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1805.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18051", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18051" }, { "name": "ICSD", "value": "261167" }, { "name": "ICSD", "value": "28277" }, { "name": "ICSD", "value": "247559" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18051" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilanthanum dioxide titanate", "Dilanthanum(III) titanium(IV) oxide", "Dilanthanum titanate(IV)" ], "chemicalFormula": "La2TiO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.361098312647976, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 502.6127019943518, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.873464510677083, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2885999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La8Ti4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -279.61435483, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18051.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18055", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18055" }, { "name": "ICSD", "value": "602088" }, { "name": "ICSD", "value": "86502" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18055" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum rhodium germanide (2/3/5)" ], "chemicalFormula": "La2Ge5Rh3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.194551475496628, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 384.9043802281113, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8508561370000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4Ge10Rh6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.04318236, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18055.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18059", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18059" }, { "name": "ICSD", "value": "41390" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18059" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium manganese silicide (1/1/2)" ], "chemicalFormula": "ZrMnSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.723119319565692, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 352.2364753902503, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.69173627242816, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007641107291666671, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2706900625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr6Mn6Si12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -187.95574709, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18059.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1806", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1806" }, { "name": "ICSD", "value": "180568" }, { "name": "ICSD", "value": "59100" }, { "name": "ICSD", "value": "47164" }, { "name": "ICSD", "value": "6094" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1806" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium ozonide" ], "chemicalFormula": "RbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.880356325728947, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 307.7750980328423, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6483141796875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07791026093749842, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8712, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25000000625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rb4O12", "name": "Full Formula" }, { "scalars": "ozonide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.46081298, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1806.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18062", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18062" }, { "name": "ICSD", "value": "172210" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18062" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Decasodium ytterbium undecastannide" ], "chemicalFormula": "Yb(Na5Sn6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.215325341554441, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 719.8885921000435, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2727046960869562, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6806000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.347826086956522e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na10Yb1Sn12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.04411932, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18062.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18063", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18063" }, { "name": "ICSD", "value": "410956" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18063" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium tin (1/3)" ], "chemicalFormula": "SrSn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.182807395285092, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 476.71816317983354, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3966160999999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.875e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr4Sn12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.19646984, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18063.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18065", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18065" }, { "name": "ICSD", "value": "281208" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18065" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium calcium hexafluoroaluminate fluoride - alpha" ], "chemicalFormula": "BaCaAlF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.954238633592542, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 566.7082539406022, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.122628639833, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 7.003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Ca4Al4F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -235.37452838, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18065.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18068", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18068" }, { "name": "ICSD", "value": "100694" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18068" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disilver tellurate(IV)" ], "chemicalFormula": "Ag2TeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.658986444434808, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 390.3454916788747, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9218383777083332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04694215666666768, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6253000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ag8Te4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.14651773, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18068.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18071", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18071" }, { "name": "ICSD", "value": "604962" }, { "name": "ICSD", "value": "418054" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18071" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium silver silicon selenide (3/1/1/7)", "Silver tricerium silicon selenide" ], "chemicalFormula": "Ce3SiAgSe7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.020358696371512, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 611.7820515224475, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2839825604296877, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2500000083333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3", "name": "Space Group" }, { "scalars": 173, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ce6Si2Ag2Se14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -131.82459183, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18071.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18073", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18073" }, { "name": "ICSD", "value": "380110" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18073" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Heptapotassium tetraarsenidotantallate" ], "chemicalFormula": "K7TaAs4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.102308919963226, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 807.515758931061, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46925859791666663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0407000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmn2_1", "name": "Space Group" }, { "scalars": 31, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K14Ta2As8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.61812279, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18073.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18074", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18074" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18074" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "NdF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.477811058227985, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 309.5140156671801, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.2673621229758325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17262570708333413, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.450200000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd6F18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.58715861, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18074.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18075", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18075" }, { "name": "ICSD", "value": "24477" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18075" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium hexafluorotitanate" ], "chemicalFormula": "Na2TiF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.706189328484688, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 382.59114462175637, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4773057619044443, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.041096277777778134, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.666399999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na6Ti3F18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.0286629, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18075.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18079", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18079" }, { "name": "ICSD", "value": "78174" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18079" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium lanthanum copper(I) sulfide" ], "chemicalFormula": "BaLaCuS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.036856192492831, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 574.922839002183, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0512923549479165, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1070000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4La4Cu4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.609569, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18079.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1808", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1808" }, { "name": "ICSD", "value": "15808" }, { "name": "ICSD", "value": "604523" }, { "name": "ICSD", "value": "105420" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1808" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel titanium (1/2)" ], "chemicalFormula": "Ti2Ni", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.721383520059685, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 358.56041780070746, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.276844744444445, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 187.0, 119.0, 119.0, 0.0, 0.0, 0.0 ], [ 119.0, 187.0, 119.0, 0.0, 0.0, 0.0 ], [ 119.0, 119.0, 187.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 37.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 37.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 37.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.6, -4.1, -4.1, 0.0, 0.0, 0.0 ], [ -4.1, 10.6, -4.1, 0.0, 0.0, 0.0 ], [ -4.1, -4.1, 10.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 27.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 27.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti16Ni8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -179.23157944, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1808.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18082", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18082" }, { "name": "ICSD", "value": "51476" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18082" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisamarium dititanium titanium(III) octaoxide diselenide" ], "chemicalFormula": "Sm3Ti3(SeO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.01449691908106, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 486.2465750529027, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3179010254492187, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03230000000000022, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5625e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sm6Ti6Se4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -263.56009026, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18082.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18084", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18084" }, { "name": "ICSD", "value": "69721" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18084" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium zinc diterbium oxide" ], "chemicalFormula": "Tb2BaZnO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.693085085494833, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 518.5397525622402, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.266079192175925, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012635670879630467, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0505999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Tb8Zn4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -252.05257788, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18084.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18089", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18089" }, { "name": "ICSD", "value": "69528" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18089" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilead distrontium holmium dicopper copper(I) oxide" ], "chemicalFormula": "Sr2HoCu3(PbO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.565786080380259, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 471.09347163160425, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0910643181249995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02090823039062606, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.25e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Sr4Ho2Cu6Pb4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -189.93559806, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18089.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18090", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18090" }, { "name": "ICSD", "value": "280155" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18090" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium triarsenooxotantalate" ], "chemicalFormula": "Ba3TaAs3O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.276850282910742, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1049.39858687424, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5449547285937495, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0819, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba12Ta4As12O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -192.80366421, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18090.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18093", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18093" }, { "name": "ICSD", "value": "42917" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18093" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Molybdenum aluminum carbide (3/2/1)" ], "chemicalFormula": "Al2Mo3C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.184748066672054, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 327.07526087011405, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16615521104166694, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05081800824404681, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.166666666666667e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_132", "name": "Space Group" }, { "scalars": 213, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "432", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 300.0, 191.0, 191.0, 0.0, 0.0, 0.0 ], [ 191.0, 300.0, 191.0, 0.0, 0.0, 0.0 ], [ 191.0, 191.0, 300.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 109.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 109.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 109.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.6, -2.6, -2.6, 0.0, 0.0, 0.0 ], [ -2.6, 6.6, -2.6, 0.0, 0.0, 0.0 ], [ -2.6, -2.6, 6.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 227.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 227.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 227.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.61, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al8Mo12C4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -201.22129023, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18093.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18099", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18099" }, { "name": "ICSD", "value": "68455" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18099" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium pentafluoroantimonate(III)" ], "chemicalFormula": "BaSbF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.490683116857518, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 523.7171912400042, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.39384985585, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7525, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Sb4F20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -147.64330856, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18099.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-181", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-181" }, { "name": "ICSD", "value": "20664" }, { "name": "ICSD", "value": "103649" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-181" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium gallium (1/3)", "Gallium potassium (3/1)" ], "chemicalFormula": "KGa3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.087240488602124, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 302.593533909657, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16993216124999963, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21629999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4m2", "name": "Space Group" }, { "scalars": 119, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "K3Ga9", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.61332595, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-181.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18100", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18100" }, { "name": "ICSD", "value": "57089" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18100" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexasodium heptaselenidodigermanate" ], "chemicalFormula": "Na6Ge2Se7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3632895884115093, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 825.446974109124, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8494845086770832, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5871000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na12Ge4Se14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.58269066, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18100.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18101", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18101" }, { "name": "ICSD", "value": "81655" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18101" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium phyllo-tetrathiotricadmate" ], "chemicalFormula": "K2Cd3S4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.646725365142594, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 990.2777438329192, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1410102218055553, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7875999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Cd12S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -116.27042252, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18101.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18104", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18104" }, { "name": "ICSD", "value": "66867" }, { "name": "ICSD", "value": "166532" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18104" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium pentathiodisilicate", "Tetrasodium tetrasilicon sulfide" ], "chemicalFormula": "Na2Si2S5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9947438320348867, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 873.9986369973017, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2895338128125005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5318, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8Si8S20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.61730578, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18104.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18105", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18105" }, { "name": "ICSD", "value": "87464" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18105" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium phyllo-tetraselenoargentate" ], "chemicalFormula": "CsAgSe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.54417705764018, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 813.5938553590421, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.40968812197916665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3113, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs4Ag4Se16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.41390575, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18105.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18108", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18108" }, { "name": "ICSD", "value": "412041" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18108" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetradysprosium catena-hexaborate" ], "chemicalFormula": "Dy4(B2O5)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.497023786331617, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 488.0933992653746, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3924135159499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02007973930000695, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4521, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy8B12O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -413.55349792, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18108.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18109", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18109" }, { "name": "ICSD", "value": "20896" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18109" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium dysprosium sulfate" ], "chemicalFormula": "RbDy(SO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.20612775294332, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 694.9779923810137, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6844948727604163, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.666399999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnna", "name": "Space Group" }, { "scalars": 52, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Dy4S8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -314.29284938, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18109.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1811", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1811" }, { "name": "ICSD", "value": "56216" }, { "name": "ICSD", "value": "31842" }, { "name": "ICSD", "value": "60204" }, { "name": "ICSD", "value": "639253" }, { "name": "ICSD", "value": "639246" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1811" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury telluride", "Mercury telluride - HP" ], "chemicalFormula": "HgTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.35217389703297, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.27225567906576, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.015645185000000117, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1529532549999999, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Hg1Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -3.47739595, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1811.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18111", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18111" }, { "name": "ICSD", "value": "250059" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18111" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium lanthanum tricarbonate fluoride", "Kukharenkoite-(La)" ], "chemicalFormula": "Ba2LaC3O9F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.485014463402292, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 453.60858231485804, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.873883438511875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9314, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ba4La2C6O18F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -243.91523045, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18111.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18112", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18112" }, { "name": "ICSD", "value": "410790" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18112" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium pentaselenodigermanate(III)" ], "chemicalFormula": "Sr2Ge2Se5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.759740664947781, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 998.2196800907021, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0672780269965274, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1252, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr8Ge8Se20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -158.665621, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18112.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18115", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18115" }, { "name": "ICSD", "value": "281505" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18115" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium octathiotrimercurodistannate - alpha" ], "chemicalFormula": "K2Sn2Hg3S8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.348283682698228, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 896.5917318941687, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8793895981666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4179, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Aea2", "name": "Space Group" }, { "scalars": 41, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Sn4Hg6S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.06835526, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18115.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1812", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1812" }, { "name": "ICSD", "value": "58475" }, { "name": "ICSD", "value": "150475" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1812" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold mercury (6/5)", "Gold mercury (6/5) - II" ], "chemicalFormula": "Hg5Au6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.50636185312793, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 467.9190991337705, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0165055809090908, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01650558090908949, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.09090909090909e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Hg10Au12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.96447548, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1812.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18124", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18124" }, { "name": "ICSD", "value": "59003" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18124" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium copper aluminium hexafluoride" ], "chemicalFormula": "KAlCuF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3730494701697324, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 479.72528294393925, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.049147747737778, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005005487222222271, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08090000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11111106666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Al4Cu4F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -179.64532485, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18124.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18125", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18125" }, { "name": "ICSD", "value": "85416" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18125" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver(II) bis(tetrafluoroaurate)" ], "chemicalFormula": "Ag(AuF4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.082042600415575, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 356.99893186815365, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3980760726836365, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25859999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09090910454545455, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ag2Au4F16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.24684394, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18125.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18126", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18126" }, { "name": "ICSD", "value": "152551" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18126" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Triterbium copper(I) tin(IV) selenide" ], "chemicalFormula": "Tb3CuSnSe7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.760239405813573, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 595.2929536478098, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.274762957096354, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012616508333334053, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0152999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3", "name": "Space Group" }, { "scalars": 173, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tb6Cu2Sn2Se14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -123.42388847, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18126.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18127", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18127" }, { "name": "ICSD", "value": "418131" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18127" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium nickel stannide (1/4/2)" ], "chemicalFormula": "Sr(Ni2Sn)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.660770084450323, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 242.68898845874344, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3194965235714286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2Ni8Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.09621611, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18127.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18129", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18129" }, { "name": "ICSD", "value": "61044" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18129" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilanthanum zinc digallium hexasulfur oxide" ], "chemicalFormula": "La2ZnGa2S6O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.2282468599441705, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 542.7896367668751, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.934479722135416, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010861859270829832, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5862000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-42_1m", "name": "Space Group" }, { "scalars": 113, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "La4Zn2Ga4S12O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.83775359, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18129.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1813", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1813" }, { "name": "ICSD", "value": "615953" }, { "name": "ICSD", "value": "58660" }, { "name": "ICSD", "value": "150735" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1813" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium magnesium (2/17)" ], "chemicalFormula": "Ba2Mg17", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2445001237669873, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 508.8809836930509, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.06398574973684185, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2105263157894737e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba2Mg17", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.16044064, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1813.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18130", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18130" }, { "name": "ICSD", "value": "93829" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18130" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dineodymium disilicate - K" ], "chemicalFormula": "Nd2Si2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.384392806562111, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 563.3217738361449, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6206851205681816, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005667864545454648, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6637, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3636363636363636e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd8Si8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -359.37782595, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18130.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18132", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18132" }, { "name": "ICSD", "value": "72385" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18132" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrapotassium tetraselenidostannate" ], "chemicalFormula": "K4SnSe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.982570617549565, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1316.0247444622057, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0363251235416664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7396, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K16Sn4Se16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.76022203, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18132.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18133", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18133" }, { "name": "ICSD", "value": "9931" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18133" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium cobalt phosphide (2/4/3)" ], "chemicalFormula": "Zr2Co4P3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.272402908787011, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 466.8084999366843, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.020131946587303, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05555555555555555, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr8Co16P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -283.73949334, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18133.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18134", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18134" }, { "name": "ICSD", "value": "51058" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18134" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium ytterbium rhodium oxide" ], "chemicalFormula": "YbSr3RhO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.643098634009444, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 317.3558967431858, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.806825657045455, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09090909090909091, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr6Yb2Rh2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -140.40855054, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18134.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18135", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18135" }, { "name": "ICSD", "value": "52996" }, { "name": "ICSD", "value": "623687" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18135" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium cobalt germanide (4/7/6)", "Cobalt zirconium germanium (7/4/6)" ], "chemicalFormula": "Zr4Co7Ge6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.176452577301223, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 246.40017448318812, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6003177891176468, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04542385294117647, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr4Co7Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -121.90809212, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18135.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18136", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18136" }, { "name": "ICSD", "value": "61345" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18136" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrathallium tricarbonatodioxouranate" ], "chemicalFormula": "UTl4C3O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.225172052740782, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 676.247513915907, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.046203801315789, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7982999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "U2Tl8C6O22", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -267.7621633, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18136.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18138", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18138" }, { "name": "ICSD", "value": "59242" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18138" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium tetraselenotungstate" ], "chemicalFormula": "K2WSe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.084033593193185, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 939.8420105402474, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8207093374107137, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2241, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8W4Se16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.43941503, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18138.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18139", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18139" }, { "name": "ICSD", "value": "300188" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18139" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Decasodium di-mue-arsenido-bis(diarsenidosilicate)" ], "chemicalFormula": "Na5SiAs3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8870504803364616, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 846.1851316664196, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4265998277777779, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7629999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na20Si4As12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -119.21287112, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18139.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1814", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1814" }, { "name": "ICSD", "value": "604800" }, { "name": "ICSD", "value": "57344" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1814" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver barium (5/1)" ], "chemicalFormula": "BaAg5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.889923804117624, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 142.4137391553543, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1639010900000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.166666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba1Ag5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.06888014, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1814.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18142", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18142" }, { "name": "ICSD", "value": "57536" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18142" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium calcium chromium (10/1/2)" ], "chemicalFormula": "Ca(Al5Cr)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2129675240626576, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 855.6241160195304, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1803809982692308, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13451478269230768, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4Al40Cr8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -244.40292443, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18142.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18147", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18147" }, { "name": "ICSD", "value": "65125" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18147" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium gallium silicate - alpha" ], "chemicalFormula": "LiGaSiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.303542124666302, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 508.92850785279546, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8001962254761903, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0502, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3", "name": "Space Group" }, { "scalars": 146, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li6Ga6Si6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -281.39626079, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18147.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18148", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18148" }, { "name": "ICSD", "value": "59355" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18148" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium tetrathiotantalate" ], "chemicalFormula": "K3TaS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8805842433293045, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 983.4455878105518, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6116022889062505, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7558000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.125e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K12Ta4S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -167.60240854, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18148.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18150", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18150" }, { "name": "ICSD", "value": "66876" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18150" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium lutetium bis(phosphate(V))" ], "chemicalFormula": "K3Lu(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7656400856595185, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 637.9150910525203, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.024382681870749, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9407, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3", "name": "Space Group" }, { "scalars": 147, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K9Lu3P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -284.52119697, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18150.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18156", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18156" }, { "name": "ICSD", "value": "414637" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18156" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium potassium tetraselenophosphate" ], "chemicalFormula": "KBaPSe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.721450392693036, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 933.8926878020594, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0266624696386053, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2588000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Ba4P4Se16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.30202338, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18156.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18157", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18157" }, { "name": "ICSD", "value": "8096" }, { "name": "ICSD", "value": "14250" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18157" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silicon diphosphate - A IV", "Silicon diphosphate(V) - a IV" ], "chemicalFormula": "SiP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.948710778158118, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 455.08257764827107, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7997013469940484, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0006049877499991752, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.788, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Si4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -295.46163302, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18157.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18162", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18162" }, { "name": "ICSD", "value": "71683" }, { "name": "ICSD", "value": "71221" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18162" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium copper(I) copper(II) oxide", "Lithium copper oxide (1/2/2)" ], "chemicalFormula": "Li(CuO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.300346570901009, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 208.0635764742614, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2348803634999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010213758999999989, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.200000015, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4Cu8O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.98943174, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18162.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18163", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18163" }, { "name": "ICSD", "value": "87087" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18163" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetracadmium germanium selenide" ], "chemicalFormula": "Cd4GeSe6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.322976032436619, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 621.4455293240954, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5070837296875003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022981695000000357, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7534000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cd8Ge2Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.59014428, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18163.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18164", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18164" }, { "name": "ICSD", "value": "416217" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18164" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Triterbium nitride trisulfide" ], "chemicalFormula": "Tb3S3N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.494283352940578, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 600.3430073279258, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.326857809938215, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4081000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.571428571428571e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb12S12N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -194.05459022, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18164.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18165", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18165" }, { "name": "ICSD", "value": "300161" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18165" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexasodium di-mue-thio-bis(dithiogallate) - I" ], "chemicalFormula": "Na3GaS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.401391202734505, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 649.689257249021, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3231327670982138, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0027, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na12Ga4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.49823663, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18165.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18167", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18167" }, { "name": "ICSD", "value": "30082" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18167" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium cadmium (3/2)" ], "chemicalFormula": "Ca3Cd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.620506391011992, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 633.0373224552369, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2978976729999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 51.0, 18.0, 18.0, 0.0, 0.0, 0.0 ], [ 18.0, 43.0, 24.0, 0.0, 0.0, 0.0 ], [ 18.0, 24.0, 43.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 24.5, -6.8, -6.8, 0.0, 0.0, 0.0 ], [ -6.8, 35.1, -16.4, 0.0, 0.0, 0.0 ], [ -6.8, -16.4, 35.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 57.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 61.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 61.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca12Cd8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.25717166, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18167.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18168", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18168" }, { "name": "ICSD", "value": "74811" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18168" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium zinc phosphate" ], "chemicalFormula": "TlZnPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.4487360143742505, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 444.6567101945016, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.239800766156462, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8952, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tl4Zn4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.62245724, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18168.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18169", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18169" }, { "name": "ICSD", "value": "36648" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18169" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium europium(II) phosphate(V)" ], "chemicalFormula": "EuRbPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.965805859850517, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 444.61535834675897, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.989144107942177, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8320999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000000035714287, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Eu4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -218.15631955, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18169.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18177", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18177" }, { "name": "ICSD", "value": "408853" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18177" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium triarsenidooxoniobate" ], "chemicalFormula": "Ba3NbAs3O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.717377534860241, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1049.8913525112448, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.51639998109375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0685, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba12Nb4As12O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -184.94026001, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18177.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18179", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18179" }, { "name": "ICSD", "value": "16238" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18179" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium tetrathiosilicate disulfide" ], "chemicalFormula": "Cd4SiS6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.168632220541522, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 533.8727201635974, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0064699935795458, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006585782727271727, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.434, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0454545454545455e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cd8Si2S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.88091215, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18179.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1818", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1818" }, { "name": "ICSD", "value": "63184" }, { "name": "ICSD", "value": "14122" }, { "name": "ICSD", "value": "48147" }, { "name": "ICSD", "value": "24500" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1818" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Silicon fluoride", "Silicon tetrafluoride" ], "chemicalFormula": "SiF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9733914238067292, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 87.57888353145884, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4951551529520004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 7.7173, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.0, 4.0, 4.0, 0.0, 0.0, 0.0 ], [ 4.0, 6.0, 4.0, 0.0, 0.0, 0.0 ], [ 4.0, 4.0, 6.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 394.8, -163.6, -163.6, 0.0, 0.0, -0.0 ], [ -163.6, 394.8, -163.6, 0.0, 0.0, 0.0 ], [ -163.6, -163.6, 394.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 208.1, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 208.1, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, 208.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 4.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.08018333, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.08018333, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.08018333 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.046294, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Si1F4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.58334279, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1818.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18182", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18182" }, { "name": "ICSD", "value": "78907" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18182" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium trisodium titanate" ], "chemicalFormula": "CsNa3TiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.352540320913743, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 621.5900398249613, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.422168382962963, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4808, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs4Na12Ti4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -205.699061, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18182.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18183", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18183" }, { "name": "ICSD", "value": "74963" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18183" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium tin heptafluoride" ], "chemicalFormula": "YSnF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.112431156023825, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 550.1245309516645, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.576810184536667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8968, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y4Sn4F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -210.45177219, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18183.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18184", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18184" }, { "name": "ICSD", "value": "240717" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18184" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium ytterbium diphosphate" ], "chemicalFormula": "YbKP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5675573623523227, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 718.8151423719969, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8709080272673164, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.028000000000000025, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09090908181818182, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Yb4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -298.6022079, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18184.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18189", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18189" }, { "name": "ICSD", "value": "54246" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18189" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium tin thulium (1/1/1)" ], "chemicalFormula": "LiTmSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.241367907900284, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 540.417460322409, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6206327058333336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li8Tm8Sn8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.08224346, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18189.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1819", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1819" }, { "name": "ICSD", "value": "63272" }, { "name": "ICSD", "value": "88619" }, { "name": "ICSD", "value": "153156" }, { "name": "ICSD", "value": "153157" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1819" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Clinocervantite", "Antimony antimonate - beta, LT", "Antimony antimony(V) oxide - beta" ], "chemicalFormula": "SbO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.348046065793433, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 160.8825576878308, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.853647744166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0019511266666674132, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0220000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sb4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.6069946, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1819.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18190", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18190" }, { "name": "ICSD", "value": "162100" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18190" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium tricopper tetrastannate" ], "chemicalFormula": "CaCu3(SnO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.362550791780775, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.24798711582494, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8488297977500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0698861117499856, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5281000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.150000055, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca1Cu3Sn4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.10884986, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18190.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18191", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18191" }, { "name": "ICSD", "value": "4321" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18191" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium(III) hexaoxotellurate" ], "chemicalFormula": "Tl2TeO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.290526019781195, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 379.97469805710944, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3071156489814817, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P321", "name": "Space Group" }, { "scalars": 150, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl6Te3O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -135.11790037, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18191.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18192", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18192" }, { "name": "ICSD", "value": "411981" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18192" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium stannide (3/5)" ], "chemicalFormula": "Sr3Sn5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.533882262507865, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 513.961833618461, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5661824462499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.125e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr6Sn10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.25831406, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18192.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18193", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18193" }, { "name": "ICSD", "value": "84337" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18193" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium molybdenum telluride (2/12/14)" ], "chemicalFormula": "CsTe7Mo6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.504595959071258, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 817.809647563244, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3854780360714299, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Te14Mo12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -186.84612351, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18193.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18194", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18194" }, { "name": "ICSD", "value": "418979" }, { "name": "ICSD", "value": "240703" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18194" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium terbium tetrakis(phosphate(V))", "Lithium terbium tetrakis(catena-phosphate(V))" ], "chemicalFormula": "TbLi(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4602214567855314, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 462.38173257112635, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9494892738359786, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0598, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Tb2P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -264.09176325, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18194.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18195", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18195" }, { "name": "ICSD", "value": "89624" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18195" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilutetium oxide silicate" ], "chemicalFormula": "Lu2SiO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.674463422309384, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 396.40776578557575, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.855465853281248, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023618116250000654, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.567500000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu8Si4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -265.94993556, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18195.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18196", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18196" }, { "name": "ICSD", "value": "90338" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18196" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dithulium telluride" ], "chemicalFormula": "Ba(TmTe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.615995132533354, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 989.4925993651136, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5151829150000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7841, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Tm8Te16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -136.25064574, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18196.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18197", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18197" }, { "name": "ICSD", "value": "80357" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18197" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium phyllo-beryllogermanate" ], "chemicalFormula": "Na2BeGeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3507595614848134, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 379.86365700755783, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3948115993749997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002454043125000638, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7017, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na8Be4Ge4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -188.27794742, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18197.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18198", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18198" }, { "name": "ICSD", "value": "411822" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18198" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Scandium platinum tin (1/1/1)" ], "chemicalFormula": "ScSnPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.99902940270994, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 357.46561058408724, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.007116086111111, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3333333333333334e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62c", "name": "Space Group" }, { "scalars": 190, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 205.0, 90.0, 87.0, 0.0, 0.0, 0.0 ], [ 90.0, 205.0, 87.0, 0.0, 0.0, 0.0 ], [ 87.0, 87.0, 146.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 66.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 66.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 58.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.0, -1.7, -3.1, 0.0, 0.0, -0.0 ], [ -1.7, 7.0, -3.1, 0.0, 0.0, -0.0 ], [ -3.1, -3.1, 10.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.1, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 15.1, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 17.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc6Sn6Pt6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -116.49749375, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18198.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18199", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18199" }, { "name": "ICSD", "value": "409567" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18199" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium tantalum triarsenide oxide" ], "chemicalFormula": "Sr3TaAs3O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.994861806581098, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 910.342369490313, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5603937035937498, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3209999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr12Ta4As12O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -190.38361785, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18199.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-182", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-182" }, { "name": "ICSD", "value": "635458" }, { "name": "ICSD", "value": "103972" }, { "name": "ICSD", "value": "417224" }, { "name": "ICSD", "value": "150473" }, { "name": "ICSD", "value": "260654" }, { "name": "ICSD", "value": "246236" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-182" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium gallium (1/2)", "Gallium strontium (2/1)", "Strontium digallium", "Strontium gallide (1/2)" ], "chemicalFormula": "SrGa2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.7545472899130425, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 79.30343472147526, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5027954833333332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3333333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr1Ga2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.25400217, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-182.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1820", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1820" }, { "name": "ICSD", "value": "651425" }, { "name": "ICSD", "value": "651441" }, { "name": "ICSD", "value": "651442" }, { "name": "ICSD", "value": "57492" }, { "name": "ICSD", "value": "651416" }, { "name": "ICSD", "value": "52219" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1820" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium sulfide (1/1)" ], "chemicalFormula": "YbS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.498293735891987, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 45.42164489521555, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.58844525703125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2234, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb1S1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.16995285, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1820.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18203", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18203" }, { "name": "ICSD", "value": "66825" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18203" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium digermanium tris(phosphate(V))" ], "chemicalFormula": "KGe2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5711348532962788, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 436.43172509302207, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5002209202380956, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6226000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Ge4P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -244.72551975, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18203.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18204", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18204" }, { "name": "ICSD", "value": "94228" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18204" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium ytterbium zinc oxide (5/8/4/21)" ], "chemicalFormula": "Yb8Ba5Zn4O21", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.145473465493113, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 544.0172772905404, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6978168991118423, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05673393846490882, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2105263105263158, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba5Yb8Zn4O21", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -218.36684844, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18204.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18206", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18206" }, { "name": "ICSD", "value": "69999" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18206" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt arsenide (2/1) - alpha" ], "chemicalFormula": "Co2As", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.748233802397515, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 439.12675604343036, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13525816583333336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06194234999999981, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2905869861111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Co24As12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -231.40783419, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18206.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18209", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18209" }, { "name": "ICSD", "value": "171235" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18209" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipraseodymium trizinc hexagermanide" ], "chemicalFormula": "Pr2(ZnGe2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.775578801876663, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 447.94317142106866, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4070607236363635, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr4Zn6Ge12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.17494318, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18209.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1821", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1821" }, { "name": "ICSD", "value": "40752" }, { "name": "ICSD", "value": "84182" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1821" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tungsten(IV) selenide - 2H" ], "chemicalFormula": "WSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.857112638939255, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.4565727181877, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.559726117395833, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4465, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 158.0, 31.0, -0.0, 0.0, 0.0, 0.0 ], [ 31.0, 158.0, -0.0, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, -2.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 64.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.6, -1.3, -0.1, 0.0, 0.0, -0.0 ], [ -1.3, 6.6, -0.1, 0.0, 0.0, -0.0 ], [ -0.1, -0.1, -534.0, -0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 696.7, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 696.7, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 15.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -4.77, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "W2Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.23456953, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1821.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18216", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18216" }, { "name": "ICSD", "value": "24426" }, { "name": "ICSD", "value": "181005" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18216" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium barium cyclo-trisilicate", "Walstromite", "Dicalcium barium trisilicate" ], "chemicalFormula": "BaCa2(SiO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.576201017402882, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 413.9358038684449, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.44422173975, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005543877333343161, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5745000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Ca4Si6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -223.92552991, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18216.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18217", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18217" }, { "name": "ICSD", "value": "300172" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18217" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexapotassium di-mue-selenido-bis(diselenidoaluminate)" ], "chemicalFormula": "K3AlSe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.778659042073225, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 911.1230873620334, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1957439083258932, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3566, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K12Al4Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -103.53350833, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18217.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18219", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18219" }, { "name": "ICSD", "value": "410905" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18219" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Didysprosium selenide silicate" ], "chemicalFormula": "Dy2SiSeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.165943402179831, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 459.7853082640488, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3654272182617184, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0005429709375004421, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5740999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Dy8Si4Se4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -247.87830673, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18219.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1822", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1822" }, { "name": "ICSD", "value": "16773" }, { "name": "ICSD", "value": "44981" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1822" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium(III) arsenide" ], "chemicalFormula": "TiAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.836289222075054, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 139.74307413271544, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9203099895833331, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 183.0, 75.0, 90.0, 0.0, 0.0, 0.0 ], [ 75.0, 183.0, 90.0, 0.0, 0.0, 0.0 ], [ 90.0, 90.0, 200.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 113.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 113.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 54.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.5, -1.8, -2.5, 0.0, 0.0, -0.0 ], [ -1.8, 7.5, -2.5, 0.0, 0.0, -0.0 ], [ -2.5, -2.5, 7.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 8.8, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 18.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.77, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti4As4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.58731615, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1822.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18220", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18220" }, { "name": "ICSD", "value": "92708" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18220" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium tecto-alumosilicate - alpha", "Eucryptite alpha" ], "chemicalFormula": "LiAlSiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5646961631125955, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 489.50188370108475, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2254499383333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.054499999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3", "name": "Space Group" }, { "scalars": 146, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li6Al6Si6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -303.55992038, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18220.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18222", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18222" }, { "name": "ICSD", "value": "90200" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18222" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium rhodium germanide (4/7/6)" ], "chemicalFormula": "Lu4Ge6Rh7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.686604241812267, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 288.4019453417286, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9662447688235289, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13680000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1176470588235295e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu4Ge6Rh7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.7118002, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18222.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18224", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18224" }, { "name": "ICSD", "value": "73551" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18224" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexarubidium digermanate" ], "chemicalFormula": "Rb6Ge2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.984557992222093, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 641.8539432383792, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0029187095833336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8402000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb12Ge4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -149.42823021, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18224.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18228", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18228" }, { "name": "ICSD", "value": "409912" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18228" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium barium silicide (2/6/46)" ], "chemicalFormula": "Ba3NaSi23", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2590852745227537, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1101.498276728424, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10343070037037003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017777902546296964, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.001330261111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba6Na2Si46", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -269.33860023, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18228.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18229", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18229" }, { "name": "ICSD", "value": "24091" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18229" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium ditantalate", "Rynersonite" ], "chemicalFormula": "CaTa2O6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.176795725924032, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 460.87355067926603, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.502756614722222, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4758, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4Ta8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -330.51922814, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18229.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1823", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1823" }, { "name": "ICSD", "value": "609538" }, { "name": "ICSD", "value": "99779" }, { "name": "ICSD", "value": "58188" }, { "name": "ICSD", "value": "181338" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1823" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium aluminide (3/1)", "Aluminium titanium (1/3)", "Titanium aluminium (3/1)" ], "chemicalFormula": "Ti3Al", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.248868004275771, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.3338405915328, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2778217775000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 192.0, 85.0, 63.0, 0.0, 0.0, -0.0 ], [ 85.0, 192.0, 63.0, 0.0, 0.0, -0.0 ], [ 63.0, 63.0, 234.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 60.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 60.0, 0.0 ], [ -0.0, -0.0, -0.0, 0.0, 0.0, 54.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.7, -2.6, -1.1, 0.0, 0.0, 0.0 ], [ -2.6, 6.7, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, -1.1, 4.9, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 16.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.7, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 18.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti6Al2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.10739874, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1823.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18230", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18230" }, { "name": "ICSD", "value": "95228" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18230" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetramercury silicon selenide" ], "chemicalFormula": "Si(Hg2Se3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.938034287941209, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 624.2932519074967, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2580964751420454, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017911825000000547, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14360000000000017, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Si2Hg8Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.83237197, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18230.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18232", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18232" }, { "name": "ICSD", "value": "50977" }, { "name": "ICSD", "value": "606466" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18232" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium aluminium germanide (2/3/4)" ], "chemicalFormula": "Ce2Al3Ge4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.015408406035602, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 359.82062853483285, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45972260611111043, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1733514388888889, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Al6Ge8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.50616729, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18232.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1824", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1824" }, { "name": "ICSD", "value": "182524" }, { "name": "ICSD", "value": "645612" }, { "name": "ICSD", "value": "645614" }, { "name": "ICSD", "value": "105267" }, { "name": "ICSD", "value": "105268" }, { "name": "ICSD", "value": "659934" }, { "name": "ICSD", "value": "160055" }, { "name": "ICSD", "value": "600412" }, { "name": "ICSD", "value": "645598" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1824" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium nickel (1/5)", "Neodymium nickel (1/5) - 2H" ], "chemicalFormula": "NdNi5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.65968495145342, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.9329415153838, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.279403919166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24433903333333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd1Ni5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.32886534, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1824.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18240", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18240" }, { "name": "ICSD", "value": "171221" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18240" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dithallium dicopper tin tetrasulfide" ], "chemicalFormula": "Tl2Cu2SnS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.129353387526775, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 424.16133532691083, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6092379906944443, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027495028928571585, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22229999999999972, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tl4Cu4Sn2S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.56284566, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18240.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18243", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18243" }, { "name": "ICSD", "value": "19027" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18243" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium tin(IV) cyclo-trisilicate" ], "chemicalFormula": "K2Si3SnO9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3011728174084194, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 427.72126602392103, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8880246380833343, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01430154133333339, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8295999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Si6Sn2O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -207.8059178, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18243.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18244", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18244" }, { "name": "ICSD", "value": "65448" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18244" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetrathiomanganate(II)" ], "chemicalFormula": "K6MnS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1035360026643173, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 659.606468788283, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.291056043420847, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3034999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45454548181818183, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K12Mn2S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.6239805, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18244.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18246", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18246" }, { "name": "ICSD", "value": "65452" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18246" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetratelluriummanganate(II)" ], "chemicalFormula": "K6MnTe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9740357790893963, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 893.2719168703904, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9235556996708464, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4227000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45454546363636367, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K12Mn2Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.96294569, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18246.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18247", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18247" }, { "name": "ICSD", "value": "51137" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18247" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium scandium rhodate" ], "chemicalFormula": "Sr3ScRhO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.462651432092893, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 308.0645577517978, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9616595325000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2663999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr6Sc2Rh2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.41859228, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18247.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1825", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1825" }, { "name": "ICSD", "value": "628984" }, { "name": "ICSD", "value": "42323" }, { "name": "ICSD", "value": "16843" }, { "name": "ICSD", "value": "181258" }, { "name": "ICSD", "value": "412295" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1825" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cuprostibite", "Copper(I) copper antimonide", "Copper antimonide (2/1)" ], "chemicalFormula": "Cu2Sb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.363479958335725, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 98.8173424524883, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017751925000000075, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017751925000001556, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 136.0, 56.0, 74.0, 0.0, 0.0, 0.0 ], [ 56.0, 136.0, 74.0, 0.0, 0.0, 0.0 ], [ 74.0, 74.0, 159.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 36.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 36.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 27.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.3, -2.2, -3.7, 0.0, 0.0, 0.0 ], [ -2.2, 10.3, -3.7, 0.0, 0.0, 0.0 ], [ -3.7, -3.7, 9.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 27.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 37.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cu4Sb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.53739701, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1825.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18253", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18253" }, { "name": "ICSD", "value": "10316" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18253" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium heptaoxotetragallate" ], "chemicalFormula": "SrGa4O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.4879228718825415, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 354.0973624481128, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5164840753125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4295, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2Ga8O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -147.27549801, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18253.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18254", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18254" }, { "name": "ICSD", "value": "41238" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18254" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium phosphide (7/4)" ], "chemicalFormula": "Nb7P4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.30596933648153, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 351.9465002126143, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.853325271580086, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0013999999999994017, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.486363636363636e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb14P8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -203.63891361, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18254.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18255", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18255" }, { "name": "ICSD", "value": "66873" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18255" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium samarium phyllo-tetrakis(phosphate(V)) - beta'" ], "chemicalFormula": "RbSm(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.499426826562285, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 523.597350214478, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.937557467910053, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2964, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb2Sm2P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -261.95816325, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18255.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18256", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18256" }, { "name": "ICSD", "value": "81229" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18256" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium diborate", "Suanite" ], "chemicalFormula": "Mg2B2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8204597702514844, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 353.78785287998056, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0380090777314805, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.1543, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg8B8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -260.2100582, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18256.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18257", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18257" }, { "name": "ICSD", "value": "167345" }, { "name": "ICSD", "value": "76830" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18257" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron carbide (7/3)", "Iron carbide (7/3) - h" ], "chemicalFormula": "Fe7C3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.818178187196769, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.36252712149545, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07773005487499915, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07773005487499951, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.153964835, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 375.0, 190.0, 180.0, 0.0, 0.0, -0.0 ], [ 190.0, 375.0, 180.0, 0.0, 0.0, -0.0 ], [ 180.0, 180.0, 337.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 94.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 94.0, 0.0 ], [ -0.0, -0.0, -0.0, 0.0, 0.0, 92.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.0, -1.4, -1.4, 0.0, 0.0, 0.0 ], [ -1.4, 4.0, -1.4, 0.0, 0.0, 0.0 ], [ -1.4, -1.4, 4.5, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 10.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.6, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 10.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 242.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 242.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 243.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe14C6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -172.25264849, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18257.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18258", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18258" }, { "name": "ICSD", "value": "78661" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18258" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium terbium oxide" ], "chemicalFormula": "Tb2BaO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.610183682045855, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 453.1353399554682, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6807613683333327, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2026, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Tb8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -215.51342352, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18258.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18259", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18259" }, { "name": "ICSD", "value": "408029" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18259" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper diholmium bis(diborate)" ], "chemicalFormula": "Ho2Cu(B2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.306373743491275, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 314.20644796023237, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.037923989068627, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0174877274509857, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6646000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0588235205882353, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ho4Cu2B8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -267.90092849, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18259.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1826", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1826" }, { "name": "ICSD", "value": "651088" }, { "name": "ICSD", "value": "71143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1826" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tantalum sulfide (3/2)" ], "chemicalFormula": "Ta3S2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.89215141368383, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 370.1393103936516, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0294230901250017, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Aem2", "name": "Space Group" }, { "scalars": 39, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ta12S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -190.54502937, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1826.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18262", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18262" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18262" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "HoAgS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.100108567930638, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 733.7350341549378, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6590628323437508, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7807999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_12_12", "name": "Space Group" }, { "scalars": 92, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "422", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho8Ag8S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -167.81642241, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18262.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18267", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18267" }, { "name": "ICSD", "value": "84954" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18267" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilanthanum copper tetrakis(selenate(IV))" ], "chemicalFormula": "La2Cu(SeO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.523492191241676, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 623.4619426619599, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0544608733881584, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4289999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05263157894736842, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La4Cu2Se8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -235.48393228, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18267.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1827", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1827" }, { "name": "ICSD", "value": "635459" }, { "name": "ICSD", "value": "103974" }, { "name": "ICSD", "value": "103973" }, { "name": "ICSD", "value": "170782" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1827" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium strontium (4/1)", "Strontium tetragallide" ], "chemicalFormula": "SrGa4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.572999905822094, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.20643303398263, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4165725720000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr1Ga4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.89013753, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1827.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18271", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18271" }, { "name": "ICSD", "value": "200169" }, { "name": "ICSD", "value": "34069" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18271" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentasodium dititanodisilicate phosphate(V)", "Pentasodium dititanium disilicate phosphate(V) dioxide", "Lomonosovite" ], "chemicalFormula": "Na5Ti2Si2PO13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9877425527200185, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 562.2529143927034, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9655094922903733, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5262000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2608695652173914e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na10Ti4Si4P2O26", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -323.71048772, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18271.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18274", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18274" }, { "name": "ICSD", "value": "19009" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18274" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrabarium lithium triniobium dodecaoxide" ], "chemicalFormula": "Ba4LiNb3O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.856723870199155, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 582.3421588625306, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2194160287499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5797999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba8Li2Nb6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -310.30257678, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18274.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18279", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18279" }, { "name": "ICSD", "value": "84200" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18279" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium copper germanide (2/1/4)" ], "chemicalFormula": "Zr2CuGe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.260891046461649, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 245.41582968729932, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5376830821428565, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.428571428571428e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr4Cu2Ge8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.90287601, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18279.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1828", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1828" }, { "name": "ICSD", "value": "105570" }, { "name": "ICSD", "value": "105571" }, { "name": "ICSD", "value": "150741" }, { "name": "ICSD", "value": "647835" }, { "name": "ICSD", "value": "647836" }, { "name": "ICSD", "value": "647839" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1828" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Osmium thorium (2/1)", "Osmium technetium (2/1)", "Thorium osmium (1/2)" ], "chemicalFormula": "ThOs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 17.60785599031067, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.52535052838628, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26316975833333345, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th2Os4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.27257325, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1828.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18280", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18280" }, { "name": "ICSD", "value": "86547" }, { "name": "ICSD", "value": "87566" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18280" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zeolite RUB-3", "Zeolite RUB-3 (calcined)", "Silicon oxide (24/48)", "Silicon oxide" ], "chemicalFormula": "SiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6587866019784747, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 721.7732665940716, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.276325382222223, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008321308611110467, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.7755, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Si12O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -284.64982169, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18280.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18285", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18285" }, { "name": "ICSD", "value": "79970" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18285" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium cobalt silicide (1/9/4)" ], "chemicalFormula": "PrCo9Si4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.54873506285701, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 344.7673460643535, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46959459428571343, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2929457642857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr2Co18Si8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -194.08967457, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18285.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18287", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18287" }, { "name": "ICSD", "value": "81853" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18287" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicerium nonapalladium triantimonide" ], "chemicalFormula": "Ce2(SbPd3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.019751277238369, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 531.4161387969542, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6936725289285712, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.531071428571428e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Sb6Pd18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -161.03929083, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18287.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18288", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18288" }, { "name": "ICSD", "value": "163230" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18288" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Ditin titanate" ], "chemicalFormula": "Ti(SnO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.199842207247271, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 446.1679025548442, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.447536930238095, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0011501007142928898, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0812, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mbc", "name": "Space Group" }, { "scalars": 135, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 160.0, 32.0, 32.0, 0.0, 0.0, 0.0 ], [ 32.0, 74.0, 73.0, 0.0, 0.0, 0.0 ], [ 32.0, 73.0, 74.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 41.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 21.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 21.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.8, -1.5, -1.5, 0.0, 0.0, -0.0 ], [ -1.5, 321.8, -314.3, 0.0, -0.0, -0.0 ], [ -1.5, -314.3, 321.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.2, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 48.4, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 48.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 34.51, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti4Sn8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -199.9319182, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18288.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18290", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18290" }, { "name": "ICSD", "value": "77645" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18290" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nitridohexastrontium pentagallium (1/1)" ], "chemicalFormula": "Sr6Ga5N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.351812498670352, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 677.9363625836427, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5241857318649998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr12Ga10N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.00117793, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18290.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18291", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18291" }, { "name": "ICSD", "value": "10506" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18291" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium antimony telluride (1/1/3)" ], "chemicalFormula": "BaSbTe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.7956526697925455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1471.279812110728, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7839612370000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37429999999999986, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Sb8Te24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.18543244, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18291.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18293", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18293" }, { "name": "ICSD", "value": "19047" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18293" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silicon diphosphate" ], "chemicalFormula": "SiP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.901121414731638, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 462.5476530728259, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.769646220994048, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.030660113749999773, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4559999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Si4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -294.25942798, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18293.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18296", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18296" }, { "name": "ICSD", "value": "94224" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18296" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dysprosium zinc oxide (5/8/4/21)" ], "chemicalFormula": "Ba5Dy8Zn4O21", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.710647571590777, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 556.5371280788366, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.264915974638158, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0066669337499973835, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3654, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba5Dy8Zn4O21", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -264.48082835, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18296.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18297", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18297" }, { "name": "ICSD", "value": "82736" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18297" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium digallium nitride" ], "chemicalFormula": "Ba3(GaN2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.913181391954072, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 682.3404260737649, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6598626907800001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006618578055557656, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4937000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnna", "name": "Space Group" }, { "scalars": 52, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba12Ga8N16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -198.36282247, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18297.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18299", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18299" }, { "name": "ICSD", "value": "24966" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18299" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(III) fluoride" ], "chemicalFormula": "UF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.84522980423663, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 332.3140567777518, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.731560171725834, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24230000000000018, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7499999625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3cm", "name": "Space Group" }, { "scalars": 185, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U6F18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -182.8933763, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18299.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-183", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-183" }, { "name": "ICSD", "value": "619658" }, { "name": "ICSD", "value": "601509" }, { "name": "ICSD", "value": "58949" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-183" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium cerium (1/1)" ], "chemicalFormula": "CeCd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.345267395635804, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.08858364400904, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10809751999999984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08067100249999948, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.74060845, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce1Cd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.07084971, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-183.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1830", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1830" }, { "name": "ICSD", "value": "647225" }, { "name": "ICSD", "value": "57442" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1830" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium telluride (1/1)", "Neptunium telluride (1/1) - HP" ], "chemicalFormula": "NpTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.22182748043973, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 53.95132759364753, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.533925121874999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06413241390625046, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4931393, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np1Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.15213589, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1830.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18300", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18300" }, { "name": "ICSD", "value": "36363" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18300" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium aluminium antimony (3/1/3)" ], "chemicalFormula": "Ca3AlSb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.043705704149257, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 841.8206971006077, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8403587246428573, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 6.049357142856593e-05, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29380000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 66.0, 22.0, 28.0, 0.0, 0.0, 0.0 ], [ 22.0, 59.0, 20.0, 0.0, 0.0, 0.0 ], [ 28.0, 20.0, 79.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 19.4, -5.3, -5.6, 0.0, 0.0, 0.0 ], [ -5.3, 20.0, -3.2, 0.0, 0.0, 0.0 ], [ -5.6, -3.2, 15.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 44.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 42.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca12Al4Sb12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -111.99838757, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18300.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18302", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18302" }, { "name": "ICSD", "value": "68107" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18302" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Molybdenum manganese phosphide (1/2/12)" ], "chemicalFormula": "Mn2MoP12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.387258006709816, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 437.15836840044625, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3568998239934321, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11270000000000024, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4Mo2P24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -198.79336582, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18302.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18303", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18303" }, { "name": "ICSD", "value": "152548" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18303" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trineodymium copper(I) tin(IV) selenide" ], "chemicalFormula": "Nd3CuSnSe7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.2154035090913675, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 623.938451073471, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.311517644179687, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1974, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3", "name": "Space Group" }, { "scalars": 173, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd6Cu2Sn2Se14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -125.14673603, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18303.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18305", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18305" }, { "name": "ICSD", "value": "404080" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18305" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium tetraselenidoarsenate(V)" ], "chemicalFormula": "Rb3AsSe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6373388319831133, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1181.7900068694553, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8278209705468749, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1944000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb12As4Se16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.5388971, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18305.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18308", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18308" }, { "name": "ICSD", "value": "202571" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18308" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium dizinc bis(phosphate(V)) - alpha" ], "chemicalFormula": "CaZn2(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.469446089997598, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 345.4077278407238, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.721116843553113, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7871999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2Zn4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.18764066, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18308.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18309", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18309" }, { "name": "ICSD", "value": "66654" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18309" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium cadmium sulfide" ], "chemicalFormula": "Ba2CdS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.600372299314606, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 697.745301250525, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9395841899479176, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0868, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.541666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Cd4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -107.19483463, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18309.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1831", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1831" }, { "name": "ICSD", "value": "612363" }, { "name": "ICSD", "value": "58598" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1831" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold strontium (5/1)" ], "chemicalFormula": "SrAu5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.41846834600693, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 132.7163163588358, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4494266616666671, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5833333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr1Au5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.75163914, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1831.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18310", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18310" }, { "name": "ICSD", "value": "52595" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18310" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver tin silicon phosphide (3/2/3/6)" ], "chemicalFormula": "Si3Ag3(SnP3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.804503592311906, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 574.5081376269025, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13327205239796008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2951000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Si6Ag6Sn4P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.17466615, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18310.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18313", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18313" }, { "name": "ICSD", "value": "32677" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18313" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium cyclo-trisilicate - delta" ], "chemicalFormula": "SrSiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.704542300937732, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 440.27522421795163, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4390591997500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019945856666665485, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3766, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr6Si6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -222.02599809, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18313.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18315", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18315" }, { "name": "ICSD", "value": "411665" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18315" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexacesium disilicate" ], "chemicalFormula": "Cs6Si2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.642505716839761, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 690.7543764403839, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.416290283583334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1656000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs12Si4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -163.72288437, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18315.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18316", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18316" }, { "name": "ICSD", "value": "57052" }, { "name": "ICSD", "value": "409837" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18316" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium palladium carbide (2/1/0.2)", "Dimagnesium palladium" ], "chemicalFormula": "Mg2Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.615693808243747, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 446.1879138739186, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5491589983333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.166666666666667e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 109.0, 49.0, 49.0, 0.0, 0.0, 0.0 ], [ 49.0, 109.0, 49.0, 0.0, 0.0, 0.0 ], [ 49.0, 49.0, 109.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 26.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 26.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.7, -4.0, -4.0, 0.0, 0.0, 0.0 ], [ -4.0, 12.7, -4.0, 0.0, 0.0, 0.0 ], [ -4.0, -4.0, 12.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 38.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 38.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 38.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg16Pd8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.05923532, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18316.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18317", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18317" }, { "name": "ICSD", "value": "300189" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18317" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Decasodium di-mue-phosphido-bis(diphosphidostannate(IV))" ], "chemicalFormula": "Na5SnP3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.587251029860654, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 838.417323122667, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3724639624206354, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9405999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na20Sn4P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.56610625, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18317.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18318", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18318" }, { "name": "ICSD", "value": "413183" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18318" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrathulium silicate catena-trisilicate" ], "chemicalFormula": "Tm2Si2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.412550347964299, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 524.1541244029705, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.69406196625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5925, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm8Si8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -360.3120106, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18318.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1832", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1832" }, { "name": "ICSD", "value": "641697" }, { "name": "ICSD", "value": "641705" }, { "name": "ICSD", "value": "658353" }, { "name": "ICSD", "value": "104702" }, { "name": "ICSD", "value": "641690" }, { "name": "ICSD", "value": "150749" }, { "name": "ICSD", "value": "641694" }, { "name": "ICSD", "value": "104703" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1832" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum platinum (1/5)" ], "chemicalFormula": "LaPt5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 16.1374221949557, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 114.66396499033267, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7622410079166665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La1Pt5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.77343446, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1832.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18321", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18321" }, { "name": "ICSD", "value": "412800" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18321" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dimercury telluro(IV)tellurate - alpha" ], "chemicalFormula": "Hg2Te2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.066302088155865, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 632.7151688147176, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1840434123863632, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022540798409091067, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5670999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg8Te8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -198.19741651, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18321.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18327", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18327" }, { "name": "ICSD", "value": "6322" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18327" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium dithallium(III) oxide" ], "chemicalFormula": "Ba2Tl2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.326150274733554, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 692.142306798376, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9779473223611115, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8080000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Tl8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -190.21891174, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18327.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18329", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18329" }, { "name": "ICSD", "value": "260423" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18329" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium magnesium orthophosphate" ], "chemicalFormula": "CsMgPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.338343934502807, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 501.7550322737445, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9357399107993194, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6322, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs4Mg4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -181.35008975, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18329.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18330", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18330" }, { "name": "ICSD", "value": "90285" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18330" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium zinc rhodate(IV) - commensurate" ], "chemicalFormula": "Sr3ZnRhO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.7118617457876795, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 306.51575140598254, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4220542297727277, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09090908636363636, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr6Zn2Rh2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -131.43062658, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18330.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18332", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18332" }, { "name": "ICSD", "value": "35089" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18332" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc dilutetium sulfide" ], "chemicalFormula": "Lu2ZnS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.605551849086326, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 644.1285092881579, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0735568644642868, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0010534114285718488, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3855999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.571428571428571e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu8Zn4S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -154.78776278, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18332.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18334", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18334" }, { "name": "ICSD", "value": "95964" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18334" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium holmium germanate" ], "chemicalFormula": "NaHoGeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.440952567848241, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 396.21053000460313, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.900035405357142, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6055, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Ho4Ge4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -190.99609285, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18334.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18335", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18335" }, { "name": "ICSD", "value": "410791" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18335" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium germanium(II) germanium(IV) pentaselenide" ], "chemicalFormula": "Ba2Ge2Se5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.841840908756472, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1117.6720117468526, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1250983586631942, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2918, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Ge8Se20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -162.68988198, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18335.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18337", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18337" }, { "name": "ICSD", "value": "412667" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18337" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Triberyllium dinitride - alpha" ], "chemicalFormula": "Be3N2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7026844877033427, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 270.5830542865263, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2330951102019996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3129, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia3", "name": "Space Group" }, { "scalars": 206, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 439.0, 101.0, 101.0, 0.0, 0.0, 0.0 ], [ 101.0, 439.0, 101.0, 0.0, 0.0, 0.0 ], [ 101.0, 101.0, 439.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 199.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 199.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 199.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.5, -0.5, -0.5, 0.0, -0.0, -0.0 ], [ -0.5, 2.5, -0.5, -0.0, 0.0, -0.0 ], [ -0.5, -0.5, 2.5, 0.0, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, 5.0, -0.0, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, 5.0, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 5.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 214.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 186.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 214.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 186.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 214.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 187.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Be24N16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -266.07375245, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18337.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1834", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1834" }, { "name": "ICSD", "value": "150508" }, { "name": "ICSD", "value": "608758" }, { "name": "ICSD", "value": "150751" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1834" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium aluminium (1/4)", "Aluminum neodymium (4/1)" ], "chemicalFormula": "NdAl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.034943893386242, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.77716421392985, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2898674289999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06670296000000064, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd1Al4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.20808502, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1834.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18341", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18341" }, { "name": "ICSD", "value": "73118" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18341" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium fluoride hexafluoroplatinate" ], "chemicalFormula": "ErPtF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.388293886747347, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 515.0156110453156, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.938408970647778, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2785, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Pt4F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -188.05612321, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18341.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18343", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18343" }, { "name": "ICSD", "value": "39398" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18343" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium magnesium diphosphate(V)" ], "chemicalFormula": "BaMgP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5839718247010057, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 621.9199409868944, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.133637685449135, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.322800000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Mg4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -313.73374308, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18343.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18344", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18344" }, { "name": "ICSD", "value": "411603" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18344" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrathallium tri-mue-thio-bis(tetrathiotantalate)" ], "chemicalFormula": "Ta2Tl4S11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.265160655834478, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 966.4224301819856, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.002045259687501, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5232999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1176470588235295e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta4Tl8S22", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -176.63415294, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18344.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18345", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18345" }, { "name": "ICSD", "value": "94986" }, { "name": "ICSD", "value": "262258" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18345" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum silicide (5/4)" ], "chemicalFormula": "La5Si4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.326861501781812, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1006.0993396496618, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6906870933333332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0006712213888908636, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014499999999999957, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.172222222222222e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_12_12", "name": "Space Group" }, { "scalars": 92, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "422", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La20Si16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -210.18604445, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18345.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18347", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18347" }, { "name": "ICSD", "value": "411171" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18347" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium potassium telluride" ], "chemicalFormula": "KAlTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.598886963391462, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1185.9170503652588, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7970721596875001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8991999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Al8Te16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.56005783, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18347.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18348", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18348" }, { "name": "ICSD", "value": "86310" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18348" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium gallium diphosphate(V)" ], "chemicalFormula": "KGaP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.182680132055786, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 590.1210855652529, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6603987852218625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3848, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Ga4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -295.34854395, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18348.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18350", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18350" }, { "name": "ICSD", "value": "23559" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18350" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vanadium phosphide (3/1)" ], "chemicalFormula": "V3P", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.9006829661720905, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 413.78826066454246, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6699650738988101, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/n", "name": "Space Group" }, { "scalars": 86, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "V24P8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -282.54637318, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18350.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18351", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18351" }, { "name": "ICSD", "value": "41182" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18351" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium phyllo-tetraphoshidodigermanate(III)" ], "chemicalFormula": "Sr3(GeP2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7985075142278295, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 930.3284526682804, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.797504735542328, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9214999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr12Ge8P16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -172.38252427, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18351.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18352", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18352" }, { "name": "ICSD", "value": "9078" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18352" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium tritellurium octaoxide" ], "chemicalFormula": "HfTe3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.988796001722485, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 764.4841480257909, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1619356933333336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8425999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia3", "name": "Space Group" }, { "scalars": 206, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hf4Te12O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -316.76180662, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18352.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1836", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1836" }, { "name": "ICSD", "value": "44706" }, { "name": "ICSD", "value": "30219" }, { "name": "ICSD", "value": "652068" }, { "name": "ICSD", "value": "104189" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1836" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Thallium thallium(III) selenide", "Thallium selenide (1/1)" ], "chemicalFormula": "TlSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.720002231159689, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 243.78364853601917, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.27566162179687526, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19799999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 65.0, 12.0, 12.0, 0.0, 0.0, 0.0 ], [ 12.0, 31.0, 13.0, 0.0, 0.0, 0.0 ], [ 12.0, 13.0, 31.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.3, -4.8, -4.8, 0.0, 0.0, 0.0 ], [ -4.8, 40.0, -14.9, 0.0, 0.0, 0.0 ], [ -4.8, -14.9, 40.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 119.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 159.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 159.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Tl4Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.6301239, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1836.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18360", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18360" }, { "name": "ICSD", "value": "412129" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18360" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium iridium phosphide (5/19/12)" ], "chemicalFormula": "Ca5P12Ir19", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.586120930483661, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 557.315909077191, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7080387043650787, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7777777777777776e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca5P12Ir19", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -268.8096349, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18360.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18361", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18361" }, { "name": "ICSD", "value": "380109" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18361" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Heptapotassium tetraarsenidoniobate" ], "chemicalFormula": "K7NbAs4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7369652146319257, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 808.4759920537903, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46902710958333316, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1294, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmn2_1", "name": "Space Group" }, { "scalars": 31, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K14Nb2As8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.13774093, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18361.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18365", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18365" }, { "name": "ICSD", "value": "404225" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18365" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium tetraselenidocuprate" ], "chemicalFormula": "RbCuSe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.442214858660257, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 695.0657291777662, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.41195139906249995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0026000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4Cu4Se16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.97552464, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18365.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18367", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18367" }, { "name": "ICSD", "value": "402093" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18367" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium cobalt aluminium (1/2/8)" ], "chemicalFormula": "Yb(Al4Co)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.73771684471958, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 710.4625037695961, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4324163338636366, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Al32Co8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -201.95735441, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18367.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1837", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1837" }, { "name": "ICSD", "value": "629314" }, { "name": "ICSD", "value": "629315" }, { "name": "ICSD", "value": "629318" }, { "name": "ICSD", "value": "629319" }, { "name": "ICSD", "value": "103115" }, { "name": "ICSD", "value": "103116" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1837" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper terbium (1/1)", "Copper terbium (1/1) - LT" ], "chemicalFormula": "TbCu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.756728256825648, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 42.18725586173787, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23509212833333315, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb1Cu1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.19563497, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1837.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18373", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18373" }, { "name": "ICSD", "value": "2355" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18373" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc diselenate(IV)" ], "chemicalFormula": "ZnSe2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.436934927185493, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 454.0834039869512, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3848297476171876, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0412999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zn4Se8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -161.98397567, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18373.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18376", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18376" }, { "name": "ICSD", "value": "100116" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18376" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tricyanatomercurate" ], "chemicalFormula": "KHgC3(NO)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1232083268653885, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 777.8198348689516, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8694327545127281, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07925421935070442, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2554, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0001692659090909091, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K4Hg4C12N12O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -300.79957357, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18376.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18377", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18377" }, { "name": "ICSD", "value": "107136" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18377" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc sulfide" ], "chemicalFormula": "ZnS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9871635206107117, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 405.9511729299783, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1290612570312508, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011571749999999437, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0316, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Zn10S10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.9470857, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18377.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18378", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18378" }, { "name": "ICSD", "value": "300168" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18378" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexapotassium di-mue-tellurido-bis(ditelluridoaluminate)" ], "chemicalFormula": "K3AlTe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1423387626327703, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1114.1140491218905, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9449625439285718, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.117, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7857142857142856e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K12Al4Te12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.34661875, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18378.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18383", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18383" }, { "name": "ICSD", "value": "73326" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18383" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetrathioniobate" ], "chemicalFormula": "K3NbS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2877510397287524, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 982.6735845489828, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5659193423437503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3437, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K12Nb4S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.19090197, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18383.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18385", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18385" }, { "name": "ICSD", "value": "171470" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18385" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum disilicate", "Apatite-(CaOH)" ], "chemicalFormula": "Lu2Si2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.612351046725838, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 520.4360974314786, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.720796818068182, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019604596363631543, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.199199999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.863636363636363e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_12_12", "name": "Space Group" }, { "scalars": 92, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "422", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu8Si8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -361.85745756, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18385.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18388", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18388" }, { "name": "ICSD", "value": "400668" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18388" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium telluride (7/10)" ], "chemicalFormula": "Ga7Te10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.136656386514144, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1140.544248670707, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3272396494117649, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8714, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R32", "name": "Space Group" }, { "scalars": 155, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ga14Te20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -116.40606333, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18388.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18391", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18391" }, { "name": "ICSD", "value": "93830" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18391" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disamarium disilicate - K" ], "chemicalFormula": "Sm2Si2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.686429453930574, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 547.6932667510405, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6327051526136374, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02168908318181373, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7617, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm8Si8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -359.5174498, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18391.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18399", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18399" }, { "name": "ICSD", "value": "613658" }, { "name": "ICSD", "value": "20395" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18399" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium nickel boride (3/7/2)" ], "chemicalFormula": "Dy3Ni7B2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.60176985663635, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 318.2029240624339, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5110712865277769, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy6Ni14B4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -147.45474799, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18399.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1840", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1840" }, { "name": "ICSD", "value": "56155" }, { "name": "ICSD", "value": "261745" }, { "name": "ICSD", "value": "647563" }, { "name": "ICSD", "value": "154605" }, { "name": "ICSD", "value": "154606" }, { "name": "ICSD", "value": "261744" }, { "name": "ICSD", "value": "15409" }, { "name": "ICSD", "value": "31122" }, { "name": "ICSD", "value": "36408" }, { "name": "ICSD", "value": "36409" }, { "name": "ICSD", "value": "36410" }, { "name": "ICSD", "value": "36411" }, { "name": "ICSD", "value": "77693" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1840" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium oxide", "Titanium oxide - brookite, nanocrystalline", "Brookite", "Titanium dioxide", "Lithium titanium oxide (0.75/1/2)" ], "chemicalFormula": "TiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.006089321358624, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 264.8373687520776, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.498506313055555, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0199876175, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2984, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.166666666666667e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 279.0, 144.0, 134.0, 0.0, 0.0, 0.0 ], [ 144.0, 285.0, 158.0, 0.0, 0.0, 0.0 ], [ 134.0, 158.0, 287.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 91.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 94.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 70.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 5.2, -1.8, -1.4, 0.0, 0.0, 0.0 ], [ -1.8, 5.7, -2.3, 0.0, 0.0, 0.0 ], [ -1.4, -2.3, 5.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 191.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 191.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 191.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -214.88106624, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1840.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18407", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18407" }, { "name": "ICSD", "value": "156706" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18407" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium catena-silicate - 6H", "Unnamed_Perovskite" ], "chemicalFormula": "BaSiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.071180551027844, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 350.2219417090396, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.009253073083334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40908059066666613, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1249000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba6Si6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -210.58886107, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18407.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1841", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1841" }, { "name": "ICSD", "value": "43680" }, { "name": "ICSD", "value": "54975" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1841" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iridium silicide (3/1)" ], "chemicalFormula": "SiIr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 17.869857589728525, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 112.38908761942429, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37113985499999913, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.91375e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 453.0, 205.0, 220.0, -0.0, 0.0, 0.0 ], [ 205.0, 453.0, 220.0, 0.0, 0.0, 0.0 ], [ 220.0, 220.0, 498.0, -0.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 103.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 103.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 143.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.1, -0.9, -1.0, 0.0, 0.0, 0.0 ], [ -0.9, 3.1, -1.0, -0.0, 0.0, 0.0 ], [ -1.0, -1.0, 2.8, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 9.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.7, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 7.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 299.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 298.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 118.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 300.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Si2Ir6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.01918776, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1841.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18411", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18411" }, { "name": "ICSD", "value": "61400" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18411" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexasodiumhexaselenidogermanate(III)" ], "chemicalFormula": "Na3GeSe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.365265880209629, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 747.0390147140708, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8726668990401788, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8880999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na12Ge4Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.55382975, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18411.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18414", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18414" }, { "name": "ICSD", "value": "65292" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18414" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium beryllium dilanthanum oxide" ], "chemicalFormula": "BaLa2BeO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.455624326800739, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 518.7141479194537, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.505320552638888, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8870000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4La8Be4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -272.88806681, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18414.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1842", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1842" }, { "name": "ICSD", "value": "608672" }, { "name": "ICSD", "value": "608682" }, { "name": "ICSD", "value": "608686" }, { "name": "ICSD", "value": "107857" }, { "name": "ICSD", "value": "608690" }, { "name": "ICSD", "value": "608663" }, { "name": "ICSD", "value": "608670" }, { "name": "ICSD", "value": "58015" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1842" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminum niobium (3/1)", "Aluminium niobium (3/1)" ], "chemicalFormula": "NbAl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.501842191709758, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.1262693552719, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.42336586750000027, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 248.0, 94.0, 47.0, 0.0, 0.0, 0.0 ], [ 94.0, 248.0, 47.0, -0.0, 0.0, 0.0 ], [ 47.0, 47.0, 271.0, -0.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 103.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 103.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 134.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.8, -1.7, -0.5, -0.0, 0.0, 0.0 ], [ -1.7, 4.8, -0.5, 0.0, 0.0, 0.0 ], [ -0.5, -0.5, 3.9, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 9.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.7, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 7.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb1Al3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.05347559, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1842.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18420", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18420" }, { "name": "ICSD", "value": "249845" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18420" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trierbium chromium(III) hexasulfide" ], "chemicalFormula": "Er3CrS6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.316777918149547, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 784.598024511193, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1169649544375004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007456823250000966, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23270000000000035, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30000003249999996, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er12Cr4S24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -261.21473488, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18420.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18421", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18421" }, { "name": "ICSD", "value": "38256" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18421" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium digallium oxide" ], "chemicalFormula": "Ba2Ga2S5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8843527909458455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 982.2537972542498, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7592998733680558, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7747, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Ga8S20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -172.28418516, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18421.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18422", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18422" }, { "name": "ICSD", "value": "67145" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18422" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium lithium dizinc oxide" ], "chemicalFormula": "RbLiZn2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.704230561777359, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 382.95713862975464, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.804635288035714, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8536, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Li4Zn8O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -123.00285665, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18422.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18423", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18423" }, { "name": "ICSD", "value": "300200" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18423" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium ytterbium diphosphate" ], "chemicalFormula": "YbCsP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.08410502018309, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 780.4637600599929, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8860817863582255, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07079999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09090908636363636, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs4Yb4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -298.29674666, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18423.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18427", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18427" }, { "name": "ICSD", "value": "608680" }, { "name": "ICSD", "value": "608684" }, { "name": "ICSD", "value": "608651" }, { "name": "ICSD", "value": "601188" }, { "name": "ICSD", "value": "608671" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18427" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium aluminide (1.33/0.67)", "Aluminium niobium (1/2) - sigma", "Aluminium niobium (0.67/1.33)" ], "chemicalFormula": "Nb2Al", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.7894529548206215, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 520.4443087587923, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2826338100000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 297.0, 99.0, 99.0, 0.0, 0.0, 0.0 ], [ 99.0, 282.0, 94.0, 0.0, 0.0, 0.0 ], [ 99.0, 94.0, 282.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 81.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 73.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 73.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.1, -1.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, 4.3, -1.0, 0.0, 0.0, 0.0 ], [ -1.1, -1.0, 4.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 161.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 160.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 161.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb20Al10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -248.2794192, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18427.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18429", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18429" }, { "name": "ICSD", "value": "100711" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18429" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium silver nitrate" ], "chemicalFormula": "KAg(NO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.971430606274441, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 605.7239793767048, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1446414464760004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4208, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Ag4N8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -226.72565229, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18429.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18433", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18433" }, { "name": "ICSD", "value": "90451" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18433" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium tantalate - HP" ], "chemicalFormula": "NdTaO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.9402196678237535, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 325.56326406170353, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6820636541666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015393594166667413, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6099, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Ta4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -222.58211766, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18433.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18439", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18439" }, { "name": "ICSD", "value": "32728" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18439" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium aluminium triantimonide" ], "chemicalFormula": "Ba3AlSb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.804950211605774, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1111.7501563645465, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9125746807142855, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4704999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba12Al4Sb12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.15760782, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18439.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18440", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18440" }, { "name": "ICSD", "value": "380111" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18440" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Heptarubidium tetraarsenidoniobate" ], "chemicalFormula": "Rb7NbAs4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.595973717876864, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 915.120064342828, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.41634065875000026, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7678999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmn2_1", "name": "Space Group" }, { "scalars": 31, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb14Nb2As8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.00386277, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18440.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18444", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18444" }, { "name": "ICSD", "value": "51800" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18444" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium copper rhodate(IV)" ], "chemicalFormula": "Sr3CuRhO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.621156073337355, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 310.36114353639834, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2812516565909093, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.545454545454545e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr6Cu2Rh2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -133.98625963, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18444.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18445", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18445" }, { "name": "ICSD", "value": "603195" }, { "name": "ICSD", "value": "26231" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18445" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium manganese trisulfide", "Barium manganese sulfide (2/1/3)" ], "chemicalFormula": "Ba2MnS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.238920889989415, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 667.1848601372167, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9455696535111358, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1094999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8333333916666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Mn4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -140.31847791, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18445.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18447", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18447" }, { "name": "ICSD", "value": "40560" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18447" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasodium hexapotassium di-mue-arsenido-bis(diarsenidostannate)" ], "chemicalFormula": "K3Na2SnAs3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.038330595324444, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1107.814712606859, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4742684713888888, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5786000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K12Na8Sn4As12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.69825819, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18447.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18449", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18449" }, { "name": "ICSD", "value": "16264" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18449" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium zirconate" ], "chemicalFormula": "K2ZrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2331124124266033, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 446.6685144252599, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8025493981250005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6641, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Zr4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -161.04689174, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18449.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1845", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1845" }, { "name": "ICSD", "value": "616187" }, { "name": "ICSD", "value": "58692" }, { "name": "ICSD", "value": "616189" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1845" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Beryllium calcium (13/1)" ], "chemicalFormula": "CaBe13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9473514253063082, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 268.156124412451, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10707340857142864, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3c", "name": "Space Group" }, { "scalars": 226, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca2Be26", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -103.96504812, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1845.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18450", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18450" }, { "name": "ICSD", "value": "84189" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18450" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium iron germanide (1/6/6)" ], "chemicalFormula": "Lu(FeGe)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.579619626173448, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 183.06937153567515, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2756390669230768, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8677470923076923, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu1Fe6Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.61206049, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18450.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18451", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18451" }, { "name": "ICSD", "value": "418210" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18451" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium trierbium fluoride" ], "chemicalFormula": "KEr3F10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.290546233199663, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 385.8553205306488, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.327277801921428, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 7.061, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Er6F20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -179.19049969, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18451.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18453", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18453" }, { "name": "ICSD", "value": "78749" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18453" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium hexafluoroalumopalladate" ], "chemicalFormula": "RbAlPdF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.018275984830275, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 550.2126634886972, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9176055296822225, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02201832499999945, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5243, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2222222222222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Al4Pd4F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.67138976, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18453.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18458", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18458" }, { "name": "ICSD", "value": "63593" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18458" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentastrontium ditin hexaphosphide" ], "chemicalFormula": "Sr5(SnP3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.007202382897105, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 713.8776329358119, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8584299533516485, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004090600384615506, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3643999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.230769230769231e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr10Sn4P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.05918539, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18458.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18460", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18460" }, { "name": "ICSD", "value": "39553" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18460" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium germanium silicate *" ], "chemicalFormula": "K2Si6GeO15", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7779407774721503, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 668.7016828635788, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.02584034640625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3731, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Si12Ge2O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -350.9829308, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18460.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18462", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18462" }, { "name": "ICSD", "value": "412144" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18462" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Osmium terbium trigallide" ], "chemicalFormula": "TbGa3Os", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.366649438331248, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 268.29863956495507, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4884898759999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb3Ga9Os3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.13700112, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18462.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18463", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18463" }, { "name": "ICSD", "value": "71778" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18463" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium zinc phosphate(V)" ], "chemicalFormula": "RbZnPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6282796848805035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 450.06501936276004, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.529601389370748, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7026999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Zn4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.13149249, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18463.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18464", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18464" }, { "name": "ICSD", "value": "412136" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18464" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrarubidium germanate" ], "chemicalFormula": "Rb4GeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.998885858270719, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 794.8038674798431, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9144895349999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6853, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb16Ge4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -170.5902191, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18464.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18466", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18466" }, { "name": "ICSD", "value": "66025" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18466" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dineodymium selenide silicate" ], "chemicalFormula": "Nd2SiSeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.0604026137441975, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 503.6382454682026, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3362465673242188, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6009, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd8Si4Se4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -248.28524746, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18466.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18468", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18468" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18468" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "chemicalFormula": "Mn5SiC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.139091800322038, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 292.87485026673465, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17562028116379277, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04166498407608543, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6663357464285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 350.0, 133.0, 134.0, 0.0, 0.0, 0.0 ], [ 133.0, 454.0, 149.0, 0.0, 0.0, 0.0 ], [ 134.0, 149.0, 355.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 146.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 65.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 139.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.5, -0.7, -1.0, 0.0, 0.0, 0.0 ], [ -0.7, 2.7, -0.9, 0.0, 0.0, 0.0 ], [ -1.0, -0.9, 3.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 219.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 218.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 221.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn20Si4C4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -246.70773113, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18468.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18469", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18469" }, { "name": "ICSD", "value": "280782" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18469" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium magnesium diphosphate(V)" ], "chemicalFormula": "SrMgP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2551488729824776, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 583.3164587008353, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1405428515854976, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3660000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Mg4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -313.06620587, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18469.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18471", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18471" }, { "name": "ICSD", "value": "23199" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18471" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium pentaoxouranate" ], "chemicalFormula": "Sr2UO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.144669149032963, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 533.2018516156494, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6318552389062493, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1693, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5625e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr8U4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -259.53313336, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18471.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18474", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18474" }, { "name": "ICSD", "value": "10432" }, { "name": "ICSD", "value": "605319" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18474" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver germanium selenide (8/1/6)", "Octasilver germanium hexaselenide - beta", "Argyrodite" ], "chemicalFormula": "Ag8GeSe6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.720649364430483, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 696.4425891123441, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15267480077083348, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmn2_1", "name": "Space Group" }, { "scalars": 31, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ag16Ge2Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.00749161, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18474.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1848", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1848" }, { "name": "ICSD", "value": "650721" }, { "name": "ICSD", "value": "650722" }, { "name": "ICSD", "value": "659137" }, { "name": "ICSD", "value": "65169" }, { "name": "ICSD", "value": "650710" }, { "name": "ICSD", "value": "650714" }, { "name": "ICSD", "value": "24188" }, { "name": "ICSD", "value": "650719" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1848" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ruthenium(IV) telluride", "Ruthenium pertelluride (1/1)", "Ruthenium(IV) telluride - HT" ], "chemicalFormula": "Te2Ru", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.752830231521026, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 270.3583575763537, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3310430008333339, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006089175833333016, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11129999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Te8Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.17926667, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1848.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18480", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18480" }, { "name": "ICSD", "value": "280284" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18480" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium dicalcium tantalum oxide" ], "chemicalFormula": "Na3Ca2TaO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.485030431090542, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 315.49624669579663, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8991500577083342, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.244, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na6Ca4Ta2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.95721614, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18480.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18481", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18481" }, { "name": "ICSD", "value": "65450" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18481" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetraselenomanganate(II)" ], "chemicalFormula": "K6MnSe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7087651364513143, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 742.2104298502092, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.052944902341301, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2348999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4545454227272728, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K12Mn2Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.5861824, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18481.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18482", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18482" }, { "name": "ICSD", "value": "402094" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18482" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium nickel aluminium (4/6/23)" ], "chemicalFormula": "Yb4Al23Ni6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.027220362222518, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 549.9309868781296, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4282352663636366, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Al23Ni6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.11308138, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18482.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18483", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18483" }, { "name": "ICSD", "value": "411664" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18483" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexarubidium disilicate" ], "chemicalFormula": "Rb6Si2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.770870471064572, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 599.7464912414501, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4451606305833335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1374000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb12Si4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.90596898, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18483.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18484", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18484" }, { "name": "ICSD", "value": "35581" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18484" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilanthanum manganese iron(III) sulfide" ], "chemicalFormula": "La3MnFeS7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.53742064636187, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 550.3786122840595, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9164827622764011, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.055520873124999426, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05370000000000008, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8274868208333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3", "name": "Space Group" }, { "scalars": 173, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La6Mn2Fe2S14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.29283797, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18484.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1849", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1849" }, { "name": "ICSD", "value": "43394" }, { "name": "ICSD", "value": "643211" }, { "name": "ICSD", "value": "643214" }, { "name": "ICSD", "value": "643215" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1849" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Mangense phosphide (2/1)", "Manganese phosphide (2/1)" ], "chemicalFormula": "Mn2P", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.70686622865847, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 104.6181569554903, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5107500102846182, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2040447333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 326.0, 133.0, 137.0, 0.0, 0.0, 0.0 ], [ 133.0, 326.0, 137.0, 0.0, 0.0, 0.0 ], [ 137.0, 137.0, 284.0, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 113.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 113.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 96.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.1, -1.1, -1.5, 0.0, -0.0, -0.0 ], [ -1.1, 4.1, -1.5, 0.0, -0.0, -0.0 ], [ -1.5, -1.5, 5.0, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 8.9, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 8.9, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 10.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 194.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 194.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 195.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn6P3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.76839528, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1849.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18490", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18490" }, { "name": "ICSD", "value": "41627" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18490" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium samarium niobium dicopper oxide" ], "chemicalFormula": "Sr2SmNb(CuO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.203763909088578, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 360.59668708123195, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7183205992857133, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01775716316963205, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Sr4Sm2Nb2Cu4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -196.64411106, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18490.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18495", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18495" }, { "name": "ICSD", "value": "93015" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18495" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium lithium tecto-nonaborate" ], "chemicalFormula": "SrLi(B3O5)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.386432404876702, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 600.9852968031761, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.943820463798077, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.6482, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3c", "name": "Space Group" }, { "scalars": 161, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Li2B18O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -407.47490506, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18495.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18498", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18498" }, { "name": "ICSD", "value": "51136" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18498" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium yttrium rhodate" ], "chemicalFormula": "Sr3YRhO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.666748952179541, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 322.72657184250244, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9337631829545456, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1512000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr6Y2Rh2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.08035855, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18498.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18500", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18500" }, { "name": "ICSD", "value": "107444" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18500" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold potassium tin (1/3/4)" ], "chemicalFormula": "K3Sn4Au", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.393437554139457, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 596.4958808430954, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34421390312499955, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4004000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K6Sn8Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.72574433, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18500.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18501", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18501" }, { "name": "ICSD", "value": "246048" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18501" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium silver telluride (1/2/2)" ], "chemicalFormula": "Ba(AgTe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.512594558535205, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 620.3641518546907, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7881038370000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6732999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Ag8Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.2624705, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18501.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18502", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18502" }, { "name": "ICSD", "value": "10385" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18502" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium tin(IV) cyclo-trisilicate", "Pabstite" ], "chemicalFormula": "BaSi3SnO9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.981902746204845, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 403.9170669316844, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1091085015178583, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7232, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6785714285714284e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6c2", "name": "Space Group" }, { "scalars": 188, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Si6Sn2O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -207.67824618, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18502.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18503", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18503" }, { "name": "ICSD", "value": "43842" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18503" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminum rhenium boride (2/3/1)" ], "chemicalFormula": "Al2Re3B", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.307278608825513, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 311.15957493032846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2475053580555541, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5441557382196986, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Al8Re12B4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -200.07945756, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18503.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18504", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18504" }, { "name": "ICSD", "value": "16455" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18504" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricalcium tetraarsenidoduo-digermanate(III)" ], "chemicalFormula": "Ca3(GeAs2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.143089277405661, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 906.123136166128, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7791963699999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6160999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca12Ge8As16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -163.54656916, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18504.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18505", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18505" }, { "name": "ICSD", "value": "414225" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18505" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium triholmium pentatelluride" ], "chemicalFormula": "CsHo3Te5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.065526913036167, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1386.0218142716635, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4121025922222223, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1293999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7777777777777776e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs4Ho12Te20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -172.06920672, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18505.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18506", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18506" }, { "name": "ICSD", "value": "74961" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18506" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium zirconium heptafluoride" ], "chemicalFormula": "SmZrF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.171054157198146, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 596.4849430407172, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.251045717036667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.050800000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm4Zr4F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -245.8811828, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18506.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18509", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18509" }, { "name": "ICSD", "value": "18022" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18509" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium zinc cyclo-trifluoroberyllate" ], "chemicalFormula": "KBe3ZnF9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.661208010370492, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 377.5443074704635, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3346830329078574, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.2447, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6c2", "name": "Space Group" }, { "scalars": 188, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Be6Zn2F18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -146.06074379, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18509.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1851", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1851" }, { "name": "ICSD", "value": "42595" }, { "name": "ICSD", "value": "158363" }, { "name": "ICSD", "value": "158364" }, { "name": "ICSD", "value": "158365" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1851" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Paolovite", "Palladium tin (2/1) - nanocrystalline", "Palladium tin (2/1)" ], "chemicalFormula": "SnPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.59150461159869, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 207.9219901031415, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5479363283333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 168.0, 94.0, 109.0, 0.0, 0.0, 0.0 ], [ 94.0, 207.0, 117.0, 0.0, 0.0, 0.0 ], [ 109.0, 117.0, 198.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.9, -2.1, -4.2, 0.0, 0.0, 0.0 ], [ -2.1, 7.7, -3.4, 0.0, 0.0, 0.0 ], [ -4.2, -3.4, 9.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 72.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 92.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 46.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 135.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.81, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sn4Pd8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.99539646, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1851.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18510", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18510" }, { "name": "ICSD", "value": "36041" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18510" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium silicate - beta" ], "chemicalFormula": "Sr2SiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.380520626495264, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 405.34032356562864, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.439804206428571, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3787, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr8Si4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -199.2194446, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18510.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18511", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18511" }, { "name": "ICSD", "value": "63049" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18511" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium trifluoride", "Fluocerite-(Nd)" ], "chemicalFormula": "NdF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.337592670784006, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 316.36197173230124, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.438785603809166, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0012022262500002157, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 7.668, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3cm", "name": "Space Group" }, { "scalars": 185, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd6F18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.70132215, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18511.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18513", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18513" }, { "name": "ICSD", "value": "603181" }, { "name": "ICSD", "value": "26230" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18513" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium manganese(II) selenide", "Dibarium manganese selenide" ], "chemicalFormula": "Ba2MnSe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.021491948447923, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 749.2983265037043, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5373545407767597, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0675, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8333333916666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Mn4Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.82228571, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18513.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18515", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18515" }, { "name": "ICSD", "value": "16188" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18515" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium gadolinium silicate" ], "chemicalFormula": "NaGdSiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.808296888377522, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 376.18535961112286, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3038407803571426, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2325, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000000035714287, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Gd4Si4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -243.59086843, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18515.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1852", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1852" }, { "name": "ICSD", "value": "31657" }, { "name": "ICSD", "value": "200459" }, { "name": "ICSD", "value": "35287" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1852" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Uranium(V) fluoride - alpha" ], "chemicalFormula": "UF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.151624066972992, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 107.3436652095212, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.892270550991667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7489, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666666666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 180.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 10.0, 4.0, -1.0, 0.0, 0.0 ], [ 0.0, 4.0, 10.0, 1.0, -0.0, -0.0 ], [ 0.0, -1.0, 1.0, 6.0, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 5.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 5.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.6, -0.2, -0.2, -0.0, -0.0, -0.0 ], [ -0.2, 125.0, -53.5, 40.4, -0.0, -0.0 ], [ -0.2, -53.5, 125.0, -40.4, 0.0, 0.0 ], [ -0.0, 40.4, -40.4, 195.8, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 189.2, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 189.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 13.51, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "U1F5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.75071227, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1852.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18529", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18529" }, { "name": "ICSD", "value": "39240" }, { "name": "ICSD", "value": "165067" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18529" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium sulfide - theta" ], "chemicalFormula": "Tm2S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.840402434647643, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 987.3007364237977, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4774686256875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2738000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia3", "name": "Space Group" }, { "scalars": 206, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm16S24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -253.92417077, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18529.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1853", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1853" }, { "name": "ICSD", "value": "648173" }, { "name": "ICSD", "value": "42461" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1853" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium phosphide (3/14)" ], "chemicalFormula": "Sr3P14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8230984078838386, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 819.3502431054609, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4717766660784322, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8254000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr6P28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -177.48922736, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1853.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18531", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18531" }, { "name": "ICSD", "value": "81658" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18531" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium phyllo-tetratellurotricadmate" ], "chemicalFormula": "K2Cd3Te4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.60823548865169, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1334.45965493719, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6851608066666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.438, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Cd12Te16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.70778908, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18531.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18532", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18532" }, { "name": "ICSD", "value": "416186" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18532" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium(III) thiophosphate(V)" ], "chemicalFormula": "HoPS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.893322541218091, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1106.0723980660969, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4669584336408736, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1506999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5208333333333334e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/acd", "name": "Space Group" }, { "scalars": 142, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho8P8S32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -261.1586835, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18532.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18536", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18536" }, { "name": "ICSD", "value": "80477" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18536" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver(III) fluoride" ], "chemicalFormula": "AgF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.553778874452844, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 360.7054042418238, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3339950196425001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14480000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_122", "name": "Space Group" }, { "scalars": 178, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "622", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ag6F18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.57619372, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18536.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1854", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1854" }, { "name": "ICSD", "value": "631521" }, { "name": "ICSD", "value": "103423" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1854" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium palladium (1/2)" ], "chemicalFormula": "EuPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.034798889146002, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 120.73410682733422, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7177708666666677, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012800000000000367, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3478484833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu2Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.62072511, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1854.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18540", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18540" }, { "name": "ICSD", "value": "412074" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18540" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium tricopper(I) dierbium sulfide" ], "chemicalFormula": "CsEr2Cu3S5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.869752740134062, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 463.03911458049134, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5419687882102273, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5296000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs2Er4Cu6S10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.15022624, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18540.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18542", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18542" }, { "name": "ICSD", "value": "91330" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18542" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dineodymium silicate telluride" ], "chemicalFormula": "Nd2SiTeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.463982174625279, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 522.1742418994938, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.234018446875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0488, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd8Si4Te4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -243.62561048, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18542.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18547", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18547" }, { "name": "ICSD", "value": "85496" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18547" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium gadolinium germanate" ], "chemicalFormula": "NaGdGeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.108912887772138, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 411.97586761201256, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8507454171428566, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2576, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000000071428572, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Gd4Ge4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -227.69371712, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18547.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18549", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18549" }, { "name": "ICSD", "value": "50217" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18549" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexabarium heptamagnesium fluoride" ], "chemicalFormula": "Ba6Mg7F26", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.40481481764539, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 560.9711528762815, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.9942679816907694, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008779237948717267, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.8161000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba6Mg7F26", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -215.42670741, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18549.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18555", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18555" }, { "name": "ICSD", "value": "62588" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18555" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium erbium bis(sulfate)" ], "chemicalFormula": "KEr(SO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.017402401986085, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 658.8293970853005, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6841640171354157, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0005063865625043462, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.8689, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Er4S8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -314.69302443, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18555.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18556", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18556" }, { "name": "ICSD", "value": "81656" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18556" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium phyllo-tetrathiotricadmate" ], "chemicalFormula": "Rb2Cd3S4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.0376110918655685, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1046.970039156735, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.143570988472222, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7838, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb8Cd12S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -115.29437964, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18556.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18559", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18559" }, { "name": "ICSD", "value": "9752" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18559" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum silicon dioxide nitride" ], "chemicalFormula": "LaSiNO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.55089427024255, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 466.31133241215673, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9165560904760004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0469393174000006, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06915688, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La6Si6N6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -218.11720338, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18559.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18560", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18560" }, { "name": "ICSD", "value": "416757" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18560" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium(IV) fluorophosphate(V)" ], "chemicalFormula": "NpPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.9865538848792665, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 389.4053015581167, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2209578790050344, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42857141071428567, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Np4P4O16F4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -236.98903564, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18560.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18561", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18561" }, { "name": "ICSD", "value": "56973" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18561" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium rhodium arsenide (2/5/1)" ], "chemicalFormula": "Ga2AsRh5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.476268081414283, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 231.06676413205923, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5236001443749991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ga4As2Rh10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -103.30957552, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18561.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18562", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18562" }, { "name": "ICSD", "value": "49001" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18562" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium hexa-mue-seleno-tetraseleno tetrasilicate" ], "chemicalFormula": "Na2Si2Se5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2534406653123153, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1014.5637139032627, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7365211131076386, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4355, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8Si8Se20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -150.2104661, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18562.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18566", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18566" }, { "name": "ICSD", "value": "78896" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18566" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum tin(IV) fluoride" ], "chemicalFormula": "LaSnF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.221663172878938, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 614.5574421064447, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6135946681477784, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.203, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4Sn4F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -205.60616257, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18566.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18567", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18567" }, { "name": "ICSD", "value": "418613" }, { "name": "ICSD", "value": "619630" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18567" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium zinc (1/11)" ], "chemicalFormula": "CaZn11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.439706067200977, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 391.72818101762994, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16253193833333338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca2Zn22", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.88585218, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18567.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18568", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18568" }, { "name": "ICSD", "value": "25382" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18568" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasodium closo-decathiotetragermanate" ], "chemicalFormula": "Na2Ge2S5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.549737878886462, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 915.8899275649069, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0513352617013902, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5142, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8Ge8S20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -154.62119566, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18568.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1857", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1857" }, { "name": "ICSD", "value": "102088" }, { "name": "ICSD", "value": "620600" }, { "name": "ICSD", "value": "620602" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1857" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium ytterbium (1/1)" ], "chemicalFormula": "YbCd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.562929353703538, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.355179980944385, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.41265595999999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb1Cd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -3.26830783, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1857.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18572", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18572" }, { "name": "ICSD", "value": "200795" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18572" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium erbium cyclo-tetraphosphate - alpha" ], "chemicalFormula": "KEr(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.563469294438853, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 486.7214070909886, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9366431506878308, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015365084722201772, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2945, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Er2P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -261.89540989, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18572.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18573", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18573" }, { "name": "ICSD", "value": "416818" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18573" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilanthanum trinickel zinc" ], "chemicalFormula": "La3ZnNi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.342853189771855, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 297.6979125629246, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3533931682142852, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006199999999999761, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.142857142857143e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La6Zn2Ni6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.70929011, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18573.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18575", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18575" }, { "name": "ICSD", "value": "66147" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18575" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trizinc diniobium oxide" ], "chemicalFormula": "Nb2Zn3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.547146492517195, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 305.3580442820992, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4538340684615374, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022932286730778628, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9667000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb4Zn6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -179.62858508, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18575.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18576", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18576" }, { "name": "ICSD", "value": "401327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18576" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper dithulium phyllo-bis(diborate)" ], "chemicalFormula": "Tm2Cu(B2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.493391917625796, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 309.25251080607904, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0481988987745097, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006065743051459904, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6612999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.058823529411764705, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tm4Cu2B8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -267.8492036, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18576.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18577", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18577" }, { "name": "ICSD", "value": "73581" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18577" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium tetra-mue3-thio-octahedro-argentate" ], "chemicalFormula": "KAg3S2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.7712093068068375, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 594.2079650139277, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6112699530208333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011450441944441447, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3338999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Ag12S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.76221516, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18577.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18578", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18578" }, { "name": "ICSD", "value": "74812" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18578" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium zinc arsenate(V)" ], "chemicalFormula": "TlZnAsO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.664177481300558, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 479.27972274940703, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.697311813214286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1473000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tl4Zn4As4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.44432305, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18578.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1858", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1858" }, { "name": "ICSD", "value": "79913" }, { "name": "ICSD", "value": "71354" }, { "name": "ICSD", "value": "173965" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1858" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium dioxide", "Hafnium oxide" ], "chemicalFormula": "HfO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.414754930767089, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 268.48435486620974, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.015146397916666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024112068749998272, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2272, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Hf8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -243.72791701, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1858.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18581", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18581" }, { "name": "ICSD", "value": "25758" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18581" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt hafnium phosphide (4/2/3)" ], "chemicalFormula": "Hf2Co4P3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.947187820176048, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 457.82670348184223, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.998541945198413, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.05555555833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hf8Co16P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -294.20341301, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18581.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18582", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18582" }, { "name": "ICSD", "value": "93568" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18582" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium tecto-hexasilicotitanate" ], "chemicalFormula": "Rb2Ti(Si2O5)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.895674286951573, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 719.4642224742727, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.211365371475695, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4852999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Ti2Si12O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -365.90480136, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18582.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18583", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18583" }, { "name": "ICSD", "value": "68834" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18583" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Titanium nickel silicide (4/4/7)" ], "chemicalFormula": "Ti4Si7Ni4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.285480922574608, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 391.35520220768814, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7119037754444454, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti8Si14Ni8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -206.71444167, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18583.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18584", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18584" }, { "name": "ICSD", "value": "410906" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18584" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diholmium selenide silicate" ], "chemicalFormula": "Ho2SiSeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.320723114227675, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 454.4743151549804, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.361317346386718, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008046798046875026, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5657999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ho8Si4Se4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -247.59525947, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18584.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18585", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18585" }, { "name": "ICSD", "value": "87463" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18585" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium phyllo-tetraselenoargentate" ], "chemicalFormula": "RbAgSe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.492912250343659, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 752.7470099817098, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3866997611458333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1614000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4Ag4Se16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.30117649, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18585.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1859", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1859" }, { "name": "ICSD", "value": "104934" }, { "name": "ICSD", "value": "104935" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1859" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese neptunium (2/1)" ], "chemicalFormula": "NpMn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.743239735704039, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.82321188982614, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19913683283046169, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1991368328304599, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8065382, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np2Mn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.32632063, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1859.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18591", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18591" }, { "name": "ICSD", "value": "88955" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18591" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium zinc phosphate(V) - beta, HT" ], "chemicalFormula": "KZnPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0716519136387768, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 431.353670888579, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5256592272278913, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008433127857142786, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9535, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Zn4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.55522719, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18591.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18594", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18594" }, { "name": "ICSD", "value": "50492" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18594" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium triselenoarsenate(III)" ], "chemicalFormula": "K3AsSe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9329164677826727, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 971.7718822773846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9256930751116071, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1092, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K12As4Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -99.61238022, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18594.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18595", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18595" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18595" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LuCu(BO2)5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.428607860699048, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 339.3828664915839, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8263019012254897, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010392046311261893, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7753999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.058823532352941174, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Lu2Cu2B10O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -264.79411463, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18595.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18596", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18596" }, { "name": "ICSD", "value": "69387" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18596" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium zinc digermanate - HT" ], "chemicalFormula": "Ca2ZnGe2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9343829437749553, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 340.0445950108508, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5811493165625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.026524341388894257, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0488, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-42_1m", "name": "Space Group" }, { "scalars": 113, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca4Zn2Ge4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -150.24303476, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18596.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-186", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-186" }, { "name": "ICSD", "value": "86756" }, { "name": "ICSD", "value": "25413" }, { "name": "ICSD", "value": "248168" }, { "name": "ICSD", "value": "248172" }, { "name": "ICSD", "value": "248170" }, { "name": "ICSD", "value": "50796" }, { "name": "ICSD", "value": "248174" }, { "name": "ICSD", "value": "248176" }, { "name": "ICSD", "value": "248178" }, { "name": "ICSD", "value": "248180" }, { "name": "ICSD", "value": "248182" }, { "name": "ICSD", "value": "248184" }, { "name": "ICSD", "value": "248186" }, { "name": "ICSD", "value": "248188" }, { "name": "ICSD", "value": "248190" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-186" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium silicide (8/46)", "Sodium silicide (4/23)", "Sodium silicon (8/46)" ], "chemicalFormula": "Na4Si23", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2798916532474087, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1074.9231349338813, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0021446957407407455, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006812460740741599, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Na8Si46", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -259.95383085, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-186.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1860", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1860" }, { "name": "ICSD", "value": "641960" }, { "name": "ICSD", "value": "30569" }, { "name": "ICSD", "value": "14385" }, { "name": "ICSD", "value": "641972" }, { "name": "ICSD", "value": "656566" }, { "name": "ICSD", "value": "423625" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1860" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum silicide (1/1)" ], "chemicalFormula": "LaSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.4091868002438614, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.05485602977672, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7432775662500006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013365897499999946, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.75e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 126.0, 46.0, 32.0, 0.0, 0.0, 0.0 ], [ 46.0, 113.0, 51.0, 0.0, 0.0, 0.0 ], [ 32.0, 51.0, 120.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 59.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 37.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 37.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.4, -3.4, -1.0, 0.0, 0.0, 0.0 ], [ -3.4, 12.1, -4.2, 0.0, 0.0, 0.0 ], [ -1.0, -4.2, 10.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 27.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.35077554, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1860.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18606", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18606" }, { "name": "ICSD", "value": "93338" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18606" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium iridium germanide (1/1/2)" ], "chemicalFormula": "ErGe2Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.986620585899795, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 305.1591622938095, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.78199483625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00649999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.25e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Ge8Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -103.23873458, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18606.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18609", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18609" }, { "name": "ICSD", "value": "72380" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18609" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium quintetto-pentaselenide" ], "chemicalFormula": "K2Se5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.419800045194617, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 918.6844299909595, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5795174125669641, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9322999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "K8Se20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.80760842, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18609.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1861", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1861" }, { "name": "ICSD", "value": "655706" }, { "name": "ICSD", "value": "629339" }, { "name": "ICSD", "value": "77055" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1861" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicopper(I) telluride", "Copper telluride (2/1)" ], "chemicalFormula": "Cu2Te", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.185849894298372, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 136.73981299066173, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09208160833333363, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13414237166666565, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cu4Te2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.12759001, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1861.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18610", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18610" }, { "name": "ICSD", "value": "410907" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18610" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disamarium selenide silicate" ], "chemicalFormula": "Sm2SiSeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.432973957815198, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 487.10347293721753, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3491206407617202, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6087, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sm8Si4Se4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -248.30796025, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18610.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18612", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18612" }, { "name": "ICSD", "value": "280054" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18612" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium tetrasulfidomolybdate" ], "chemicalFormula": "Rb2MoS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8969453387027335, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 905.9722792926558, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3398083505357146, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.575, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb8Mo4S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.11746483, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18612.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18614", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18614" }, { "name": "ICSD", "value": "407549" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18614" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium indium (1/3)" ], "chemicalFormula": "In3Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.08641130469003, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 367.4598451346397, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3147134199999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In12Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.09117268, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18614.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18619", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18619" }, { "name": "ICSD", "value": "300263" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18619" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasodium decaselenidotetragermanate" ], "chemicalFormula": "Na2Ge2Se5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6998572105988248, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1052.1213316171963, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6024663556076386, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006839113888888804, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5615, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8Ge8Se20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.96353255, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18619.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18620", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18620" }, { "name": "ICSD", "value": "4280" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18620" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dimagnesium cyclo-tetraphosphate(V)" ], "chemicalFormula": "Mg(PO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.739479948071512, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 441.8815794952788, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8699538487433864, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5284, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg4P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -254.5318802, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18620.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18622", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18622" }, { "name": "ICSD", "value": "405208" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18622" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium phosphide (7/4)" ], "chemicalFormula": "Hf7P4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.52043916707949, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 395.89804873147136, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0747985115800858, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0008272765151531303, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Hf14P8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -206.24406304, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18622.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18625", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18625" }, { "name": "ICSD", "value": "170333" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18625" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium diselenium tetraselenophosphate(V)" ], "chemicalFormula": "KPSe6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6236962590849844, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 996.8322297153177, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3340713990197175, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8827999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pca2_1", "name": "Space Group" }, { "scalars": 29, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4P4Se24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.45456269, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18625.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18628", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18628" }, { "name": "ICSD", "value": "410896" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18628" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentadysprosium diboride pentacarbide" ], "chemicalFormula": "Dy5B2C5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.284641688425188, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 716.8991856481271, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4358955437152782, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/ncc", "name": "Space Group" }, { "scalars": 130, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy20B8C20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -350.84408407, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18628.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18629", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18629" }, { "name": "ICSD", "value": "54198" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18629" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium thulium germanate" ], "chemicalFormula": "NaTmGeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.6216734203145515, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 388.2041872927863, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.915362860714285, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6137, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Tm4Ge4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -191.02418978, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18629.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1863", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1863" }, { "name": "ICSD", "value": "153457" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1863" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silicon arsenide (1/1)" ], "chemicalFormula": "SiAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3101758783251474, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 310.0390522618709, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09117662416666701, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4518999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Si6As6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.59474176, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1863.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18632", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18632" }, { "name": "ICSD", "value": "33914" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18632" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium nickel phosphide (1/5/3)" ], "chemicalFormula": "SrNi5P3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.39521633268979, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 246.15561595816916, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7136732671428574, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2Ni10P6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.41648284, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18632.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18633", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18633" }, { "name": "ICSD", "value": "44679" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18633" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tin antimonide (8/1/4)" ], "chemicalFormula": "K8SnSb4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7146470953694286, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1123.73018589192, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4510898896153846, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31899999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K16Sn2Sb8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.32436991, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18633.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18634", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18634" }, { "name": "ICSD", "value": "62642" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18634" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium sulfate(IV) - modification III" ], "chemicalFormula": "CdSO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.2446669225626525, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 451.78230408059164, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7852878715625005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07578335824999449, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0385999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cd6S6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.02954256, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18634.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18635", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18635" }, { "name": "ICSD", "value": "281260" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18635" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexastrontium trinitrigogallate dinitride" ], "chemicalFormula": "Sr6GaN5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.315786514580944, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 512.0965207743391, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7518742597416667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0036829816666656967, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3096000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr12Ga2N10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -123.8388443, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18635.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18636", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18636" }, { "name": "ICSD", "value": "411980" }, { "name": "ICSD", "value": "167166" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18636" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium stannide (3/5)" ], "chemicalFormula": "Ba3Sn5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.799901415516965, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 575.7764631325972, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6216452831249999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba6Sn10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.60276623, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18636.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18637", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18637" }, { "name": "ICSD", "value": "171630" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18637" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium tricopper tetragermanate" ], "chemicalFormula": "Na2Cu3(GeO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.340399733771799, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 275.13833085826417, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7768594830952387, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04595732302720901, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3064, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0476190380952381, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2Cu3Ge4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -121.52602251, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18637.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18639", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18639" }, { "name": "ICSD", "value": "92498" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18639" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilanthanum disilicate - H" ], "chemicalFormula": "La2Si2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.928312697937693, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 601.0685121335872, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6828172078409085, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009766069090909824, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5641, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La8Si8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -363.38372889, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18639.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1864", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1864" }, { "name": "ICSD", "value": "96545" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1864" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum phosphide (1/5)" ], "chemicalFormula": "LaP5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8674131850009674, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 252.27385986099637, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5720849813293647, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007596637500011383, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La2P10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.76837862, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1864.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18640", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18640" }, { "name": "ICSD", "value": "95979" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18640" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium dititanium tris(phosphate(V))" ], "chemicalFormula": "LiTi2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.84476734474278, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 452.48463910219016, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.036760760145504, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4404, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Ti4P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -278.76245118, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18640.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18642", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18642" }, { "name": "ICSD", "value": "619557" }, { "name": "ICSD", "value": "80294" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18642" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium diyttrium sulfide", "Calcium yttrium sulfide (1/2/4)" ], "chemicalFormula": "Ca(YS2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.424115063008148, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 671.4669790769306, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4833862841071435, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5336999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4Y8S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -184.70619313, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18642.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18645", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18645" }, { "name": "ICSD", "value": "414506" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18645" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium rhodium indide (5/2/4)" ], "chemicalFormula": "Sc5(In2Rh)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.4394844251516945, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 458.9346965260775, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6848130436363636, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.545454545454545e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc10In8Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -129.54031456, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18645.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18647", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18647" }, { "name": "ICSD", "value": "411400" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18647" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium titanium oxide selenide (3/3/8/2)" ], "chemicalFormula": "Nd3Ti3(SeO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.750564371534202, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 497.96390055770394, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.30559469107422, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013502115625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd6Ti6Se4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -263.45823073, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18647.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18648", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18648" }, { "name": "ICSD", "value": "37330" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18648" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel zirconium phosphide (12/2/7)" ], "chemicalFormula": "Zr2Ni12P7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.283653881643106, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 251.59708264866092, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.741070573650794, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6", "name": "Space Group" }, { "scalars": 174, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr2Ni12P7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.82224561, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18648.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18649", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18649" }, { "name": "ICSD", "value": "41155" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18649" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium manganese germanide (1/1/1)" ], "chemicalFormula": "MnGeRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.581946883566753, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 267.5804702465062, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37670070434865877, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.286998561111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ima2", "name": "Space Group" }, { "scalars": 46, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn6Ge6Rh6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -133.56869932, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18649.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1865", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1865" }, { "name": "ICSD", "value": "603010" }, { "name": "ICSD", "value": "60377" }, { "name": "ICSD", "value": "24220" }, { "name": "ICSD", "value": "644826" }, { "name": "ICSD", "value": "76476" }, { "name": "ICSD", "value": "644803" }, { "name": "ICSD", "value": "44358" }, { "name": "ICSD", "value": "644807" }, { "name": "ICSD", "value": "644808" }, { "name": "ICSD", "value": "644813" }, { "name": "ICSD", "value": "644816" }, { "name": "ICSD", "value": "644819" }, { "name": "ICSD", "value": "644822" }, { "name": "ICSD", "value": "644823" }, { "name": "ICSD", "value": "644825" }, { "name": "ICSD", "value": "600794" }, { "name": "ICSD", "value": "644827" }, { "name": "ICSD", "value": "644829" }, { "name": "ICSD", "value": "644830" }, { "name": "ICSD", "value": "644833" }, { "name": "ICSD", "value": "644834" }, { "name": "ICSD", "value": "644835" }, { "name": "ICSD", "value": "644837" }, { "name": "ICSD", "value": "644839" }, { "name": "ICSD", "value": "644841" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1865" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(III) nitride - III, HP", "Uranium nitride (1/1)", "Uranium(III) nitride", "Uranium nitride" ], "chemicalFormula": "UN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.471539718457864, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 28.919862573377586, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5007738436900002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.646531, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.24835817, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1865.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18651", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18651" }, { "name": "ICSD", "value": "51055" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18651" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium dysprosium rhodium oxide" ], "chemicalFormula": "Sr3DyRhO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.435744872507362, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 322.14178852106886, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9461857565909098, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1402000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr6Dy2Rh2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -149.61552649, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18651.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18652", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18652" }, { "name": "ICSD", "value": "51056" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18652" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium holmium rhodium oxide" ], "chemicalFormula": "Sr3HoRhO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.4853309452590935, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 320.92327487423853, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9534704843181814, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1668, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr6Ho2Rh2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -149.73790766, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18652.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18654", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18654" }, { "name": "ICSD", "value": "1824" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18654" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium gallium (3/4)" ], "chemicalFormula": "Cr3Ga4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.209872171302744, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 300.47786436510745, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.026259488095237635, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0016507226190469737, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5028571428571428e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr9Ga12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -123.66840029, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18654.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18655", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18655" }, { "name": "ICSD", "value": "50158" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18655" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dirhodium silicide" ], "chemicalFormula": "Ba(SiRh)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.330050702581368, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 418.99704578049756, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8730407765000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Si8Rh8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.36495041, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18655.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18656", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18656" }, { "name": "ICSD", "value": "492" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18656" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium gallium oxide" ], "chemicalFormula": "GdGaO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.851927390395984, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.60550285401874, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.08860674725, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.049004759250001584, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3962000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4000000350000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd4Ga4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -181.09296885, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18656.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18658", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18658" }, { "name": "ICSD", "value": "414545" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18658" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium lanthanum tetrathiosilicate" ], "chemicalFormula": "RbLaSiS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2406742124125887, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 780.3293933327459, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8697355591071434, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7894, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4La4Si4S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.04929832, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18658.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1866", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1866" }, { "name": "ICSD", "value": "38138" }, { "name": "ICSD", "value": "180563" }, { "name": "ICSD", "value": "38245" }, { "name": "ICSD", "value": "641278" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1866" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Potassium oxide (1/2)", "Potassium peroxide - phase II, alpha", "Potassium peroxide - II", "Potassium peroxide - alpha" ], "chemicalFormula": "KO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2174528068340793, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 53.24104366793088, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9818885241666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 37.0, 24.0, 9.0, 0.0, 0.0, 0.0 ], [ 24.0, 37.0, 9.0, 0.0, 0.0, 0.0 ], [ 9.0, 9.0, 61.0, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 5.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 48.0, -31.0, -2.6, -0.0, -0.0, 0.0 ], [ -31.0, 48.0, -2.6, -0.0, 0.0, 0.0 ], [ -2.6, -2.6, 17.0, 0.0, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, 187.8, -0.0, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, 187.8, -0.0 ], [ 0.0, 0.0, -0.0, -0.0, -0.0, 54.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.56, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K1O2", "name": "Full Formula" }, { "scalars": "superoxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.62365299, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1866.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18660", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18660" }, { "name": "ICSD", "value": "416325" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18660" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium discandium telluride" ], "chemicalFormula": "Sr(ScTe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.2102760933151915, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 876.988127529093, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3733098210714283, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018547942142856932, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4482000000000008, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5357142857142858e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4Sc8Te16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -146.11108047, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18660.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18661", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18661" }, { "name": "ICSD", "value": "241230" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18661" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium yttrium tetrakis(phosphate(V))" ], "chemicalFormula": "KY(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.983254957163491, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 494.15819296939753, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9323370217989426, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01159481305560739, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.328399999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Y2P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -265.53754749, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18661.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18662", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18662" }, { "name": "ICSD", "value": "74777" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18662" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diholmium disilicate" ], "chemicalFormula": "Ho2Si2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.807127533902079, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 569.6406307717485, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6953622767045458, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0286, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho8Si8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -361.1713679, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18662.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18663", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18663" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18663" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Al17(SiPd2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.185529393829826, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 910.9700147298169, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4663201627586204, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07829984986590155, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013799999999999812, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.931034482758621e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Al34Si8Pd16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -280.64518846, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18663.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18664", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18664" }, { "name": "ICSD", "value": "410672" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18664" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrapotassium di-mue-dithio-mue-thio-bis(trithiotantate)" ], "chemicalFormula": "K4Ta2S11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9221434729886755, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 989.91441679341, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3726701332169118, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7096000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Ta4S22", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -179.09286472, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18664.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18667", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18667" }, { "name": "ICSD", "value": "93336" }, { "name": "ICSD", "value": "165883" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18667" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium iridium germanide (1/1/2)" ], "chemicalFormula": "TbGe2Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.62469186008701, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 310.3444859520034, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8066958104166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011400000000000077, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.25e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Ge8Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -103.86188002, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18667.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1867", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1867" }, { "name": "ICSD", "value": "102816" }, { "name": "ICSD", "value": "105387" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1867" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel tantalum (1/2)" ], "chemicalFormula": "Ta2Ni", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.786234231736096, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 94.46687493042569, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23690310499999967, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 361.0, 139.0, 139.0, 0.0, 0.0, 0.0 ], [ 139.0, 318.0, 192.0, 0.0, 0.0, 0.0 ], [ 139.0, 192.0, 318.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 69.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 85.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 85.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.5, -1.0, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, 5.2, -2.7, 0.0, 0.0, 0.0 ], [ -1.0, -2.7, 5.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 215.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 215.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 215.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ta4Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.38943077, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1867.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18670", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18670" }, { "name": "ICSD", "value": "61037" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18670" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentacalcium hexaarsenide distannate" ], "chemicalFormula": "Ca5(SnAs3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.302287413234555, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 684.9667632208656, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8730105953846151, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24129999999999985, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca10Sn4As12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.62038496, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18670.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18672", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18672" }, { "name": "ICSD", "value": "413674" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18672" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium tricopper(I) didysprosium selenide" ], "chemicalFormula": "CsDy2Cu3Se5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.534727825412831, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 530.2477642949085, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1214013943607952, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4763999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs2Dy4Cu6Se10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.26661145, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18672.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18673", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18673" }, { "name": "ICSD", "value": "85457" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18673" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium zinc phosphate(V) - I, HT" ], "chemicalFormula": "CsZnPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.881418191259139, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 501.89130360119765, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.514942957227891, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01418916285714289, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8805999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs4Zn4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -168.28206499, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18673.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18677", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18677" }, { "name": "ICSD", "value": "91568" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18677" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium triscandium tetrakis(borate)" ], "chemicalFormula": "PrSc3(BO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7421896263631313, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 453.5075496871413, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4701547320833344, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3835, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Pr2Sc6B8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -341.37188816, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18677.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18678", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18678" }, { "name": "ICSD", "value": "93206" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18678" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium rhodium germanide (2/3/5)" ], "chemicalFormula": "Nd2Ge5Rh3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.49199200482757, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 375.5967761371539, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8214716665000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Ge10Rh6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -125.8194474, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18678.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1868", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1868" }, { "name": "ICSD", "value": "651366" }, { "name": "ICSD", "value": "602567" }, { "name": "ICSD", "value": "651373" }, { "name": "ICSD", "value": "41778" }, { "name": "ICSD", "value": "24564" }, { "name": "ICSD", "value": "52212" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1868" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Vanadium sulfide (1/1)", "Vanadium(II) sulfide - superstructure", "Vanadium(II) sulfide" ], "chemicalFormula": "VS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.065834639794625, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 108.835391398859, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2333326357812497, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06613883187500225, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0001472875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 251.0, 132.0, 69.0, 0.0, 0.0, 0.0 ], [ 132.0, 235.0, 112.0, 0.0, 0.0, 0.0 ], [ 69.0, 112.0, 226.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 117.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 59.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 117.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.6, -3.1, -0.2, 0.0, 0.0, 0.0 ], [ -3.1, 7.2, -2.7, 0.0, 0.0, 0.0 ], [ -0.2, -2.7, 5.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 147.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 149.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.71, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V4S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.03534179, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1868.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18680", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18680" }, { "name": "ICSD", "value": "68793" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18680" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium sulfide (8/11)" ], "chemicalFormula": "Tm8S11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.777505559465828, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 835.0776276133817, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4298082486677632, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0011817388815780205, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm16S22", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -240.22930212, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18680.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18684", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18684" }, { "name": "ICSD", "value": "25576" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18684" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium hexafluorophosphate(V) - alpha" ], "chemicalFormula": "KPF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5543896569835733, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 478.61595914753, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.111477311904405, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0010840325000041062, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 7.2209, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4P4F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.67676924, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18684.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18685", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18685" }, { "name": "ICSD", "value": "10005" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18685" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicopper(I) strontium tetrathiogermanate" ], "chemicalFormula": "SrCu2GeS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.087150936631318, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 506.5679585130328, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1294668234895837, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0462999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3_221", "name": "Space Group" }, { "scalars": 154, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr3Cu6Ge3S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.19320922, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18685.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18686", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18686" }, { "name": "ICSD", "value": "409488" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18686" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium chromium phosphide (1/5/3)" ], "chemicalFormula": "ZrCr5P3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.365249990886875, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 231.72323303203436, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5951658426984116, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006638907638890856, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21773214444444444, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr2Cr10P6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.62748562, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18686.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18687", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18687" }, { "name": "ICSD", "value": "26647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18687" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium pentafluoride" ], "chemicalFormula": "NbF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1448722877439534, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 396.85249028067864, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.376963172241666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.566199999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb4F20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -149.92220629, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18687.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1869", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1869" }, { "name": "ICSD", "value": "409939" }, { "name": "ICSD", "value": "107293" }, { "name": "ICSD", "value": "103903" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1869" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Palladium gallide (2/1)", "Gallium palladium (1/2)" ], "chemicalFormula": "GaPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.347337236250882, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.38264885798938, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6467780683333331, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 177.0, 106.0, 133.0, 0.0, 0.0, 0.0 ], [ 106.0, 223.0, 137.0, 0.0, 0.0, 0.0 ], [ 133.0, 137.0, 210.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 48.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 60.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 31.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.1, -1.6, -6.0, 0.0, 0.0, 0.0 ], [ -1.6, 7.8, -4.0, 0.0, 0.0, 0.0 ], [ -6.0, -4.0, 11.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 32.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 149.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 148.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 151.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ga4Pd8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.26655352, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1869.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18690", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18690" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18690" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "SmF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.9149133708795505, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 298.7641732111387, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.259125422975833, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20883374416666722, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4407000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm6F18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.09753464, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18690.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18691", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18691" }, { "name": "ICSD", "value": "78976" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18691" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium nickel selenide" ], "chemicalFormula": "Rb2Ni3Se4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.791425262459053, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 459.44486018996867, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6349189549305557, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2661, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4Ni6Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.8688047, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18691.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18695", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18695" }, { "name": "ICSD", "value": "155846" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18695" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron cobalt (15/1)" ], "chemicalFormula": "Fe15Co", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.075536295809199, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 184.3658117737268, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0028617978124998444, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007232574999999741, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.28993291875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 250.0, 151.0, 151.0, 0.0, 0.0, 0.0 ], [ 151.0, 250.0, 151.0, 0.0, 0.0, 0.0 ], [ 151.0, 151.0, 250.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 103.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 103.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 103.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.3, -2.8, -2.8, 0.0, 0.0, 0.0 ], [ -2.8, 7.3, -2.8, 0.0, 0.0, 0.0 ], [ -2.8, -2.8, 7.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 184.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 184.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 184.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.67, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe15Co1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.07129658, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18695.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18698", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18698" }, { "name": "ICSD", "value": "400011" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18698" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium praseodymium carbonate" ], "chemicalFormula": "CsPr(CO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.169487624438732, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 627.3879189033602, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.558170737000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5623, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs4Pr4C8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -300.26443554, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18698.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18700", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18700" }, { "name": "ICSD", "value": "66073" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18700" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrapotassium silicate" ], "chemicalFormula": "K4SiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4926999931161613, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 662.1006430545526, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3397396372222223, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9391, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K16Si4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -191.24616488, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18700.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18701", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18701" }, { "name": "ICSD", "value": "51924" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18701" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium yttrium ruthenium oxide (3/1/2/9)" ], "chemicalFormula": "Ba3YRu2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.251326700652156, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 449.9883471136213, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.637917971416667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19999957333333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba6Y2Ru4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -216.90050874, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18701.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18702", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18702" }, { "name": "ICSD", "value": "261322" }, { "name": "ICSD", "value": "15436" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18702" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver(I) polyphosphate(V)", "Silver catena-phosphate(V)" ], "chemicalFormula": "AgPO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.405528693006634, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 563.3927414876615, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9770591041190477, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0246000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ag8P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -246.57540679, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18702.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18704", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18704" }, { "name": "ICSD", "value": "9434" }, { "name": "ICSD", "value": "42463" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18704" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium lithium tetrafluoroberyllate" ], "chemicalFormula": "CsLiBeF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.249131637997986, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 459.6623944109651, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.379261538537143, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.8736, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs4Li4Be4F16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -143.32440606, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18704.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18705", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18705" }, { "name": "ICSD", "value": "51054" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18705" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium terbium rhodium oxide" ], "chemicalFormula": "TbSr3RhO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.374700455244199, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 323.36431919575574, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9375686958333342, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1142, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr6Tb2Rh2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -149.48088652, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18705.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18706", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18706" }, { "name": "ICSD", "value": "98966" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18706" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium iron telluride (5/2/2)" ], "chemicalFormula": "Y5(FeTe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.888895203282845, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 457.60476264631313, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6599156755555557, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16486562777777777, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y10Fe4Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -122.97460948, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18706.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18707", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18707" }, { "name": "ICSD", "value": "54253" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18707" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium platinum (3/1)" ], "chemicalFormula": "Mg3Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.788568288073051, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 461.2775541123196, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6009320762499998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3cm", "name": "Space Group" }, { "scalars": 185, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 116.0, 52.0, 42.0, 0.0, 0.0, 0.0 ], [ 52.0, 116.0, 42.0, 0.0, 0.0, 0.0 ], [ 42.0, 42.0, 121.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 32.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.5, -4.3, -2.5, 0.0, 0.0, -0.0 ], [ -4.3, 11.5, -2.5, 0.0, 0.0, -0.0 ], [ -2.5, -2.5, 10.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 50.2, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 50.2, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 31.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg18Pt6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.43613984, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18707.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18708", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18708" }, { "name": "ICSD", "value": "43365" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18708" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron phosphide (3/1) - epsilon" ], "chemicalFormula": "Fe3P", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.345805424119695, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.49374176353336, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3596007782738093, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4185109, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe12P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -128.90668798, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18708.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1871", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1871" }, { "name": "ICSD", "value": "162104" }, { "name": "ICSD", "value": "87128" }, { "name": "ICSD", "value": "76826" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1871" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron carbide (2/1) - eta", "Diiron carbide" ], "chemicalFormula": "Fe2C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.209579213202545, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.98247313207624, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05793051708333389, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0579305170833333, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0815141833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 349.0, 187.0, 167.0, 0.0, 0.0, 0.0 ], [ 187.0, 285.0, 133.0, 0.0, 0.0, 0.0 ], [ 167.0, 133.0, 400.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 98.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 108.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 133.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.8, -2.6, -1.1, 0.0, 0.0, 0.0 ], [ -2.6, 5.6, -0.8, 0.0, 0.0, 0.0 ], [ -1.1, -0.8, 3.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 221.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 219.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 223.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 104.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe4C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.94748066, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1871.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18710", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18710" }, { "name": "ICSD", "value": "91095" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18710" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium disamarium trisilver selenide" ], "chemicalFormula": "RbSm2Ag3Se5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.114791791176469, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 599.9284144678627, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1307045270880687, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0495999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3636363636363636e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb2Sm4Ag6Se10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -97.56404481, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18710.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18711", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18711" }, { "name": "ICSD", "value": "14" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18711" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium neodymium cyclo-tetraphosphate(V)" ], "chemicalFormula": "LiNd(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2448459007498798, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 478.043855203871, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.944653472910054, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.077, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Nd2P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -264.19791944, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18711.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18712", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18712" }, { "name": "ICSD", "value": "409824" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18712" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Trimagnesium palladium" ], "chemicalFormula": "Mg3Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.792747153144249, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 471.0982336125307, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.43883082458333317, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3cm", "name": "Space Group" }, { "scalars": 185, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 92.0, 46.0, 41.0, 0.0, 0.0, 0.0 ], [ 46.0, 92.0, 41.0, -0.0, 0.0, 0.0 ], [ 41.0, 41.0, 93.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 23.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 15.7, -5.8, -4.4, -0.0, 0.0, -0.0 ], [ -5.8, 15.7, -4.4, 0.0, -0.0, -0.0 ], [ -4.4, -4.4, 14.6, -0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 62.6, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 62.6, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, -0.0, 43.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg18Pd6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.25307452, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18712.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18713", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18713" }, { "name": "ICSD", "value": "401239" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18713" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium dibarium dicopper copper(III) oxide" ], "chemicalFormula": "Ba2Li(CuO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.500414893768477, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 343.0894043376481, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.828851776041666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008850633541671371, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666670833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fmmm", "name": "Space Group" }, { "scalars": 69, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Li2Cu6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.80907451, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18713.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18717", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18717" }, { "name": "ICSD", "value": "108826" }, { "name": "ICSD", "value": "96291" }, { "name": "ICSD", "value": "88982" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18717" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Strontium vanadate(IV)" ], "chemicalFormula": "SrVO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.218857614998508, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 59.35966561911505, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.894569346749999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.035754377654400926, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24469999999999992, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19999998000000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 204.0, 177.0, 177.0, 0.0, 0.0, 0.0 ], [ 177.0, 204.0, 177.0, 0.0, 0.0, 0.0 ], [ 177.0, 177.0, 204.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 102.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 102.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 102.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 25.2, -11.7, -11.7, 0.0, -0.0, -0.0 ], [ -11.7, 25.2, -11.7, -0.0, 0.0, -0.0 ], [ -11.7, -11.7, 25.2, -0.0, -0.0, 0.0 ], [ 0.0, -0.0, -0.0, 9.8, -0.0, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, 9.8, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, -0.0, 9.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 186.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 186.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 186.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 6.81, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr1V1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.2522689, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18717.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18718", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18718" }, { "name": "ICSD", "value": "40470" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18718" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium nickel oxide (1/4/8)" ], "chemicalFormula": "Ca(NiO2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.229809167365357, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 158.14963846630715, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1278947223076925, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4838, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15384616923076924, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca1Ni4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.97977961, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18718.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18719", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18719" }, { "name": "ICSD", "value": "155155" }, { "name": "ICSD", "value": "172510" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18719" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium lutetium bis(tungstate)", "Potassium lutetium bis(tungstate(VI))" ], "chemicalFormula": "KLu(WO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.26365575838594, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 324.50649184451083, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.696732873333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2443, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Lu2W4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.13581016, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18719.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18720", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18720" }, { "name": "ICSD", "value": "24258" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18720" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium dimanganate(III)" ], "chemicalFormula": "Mn2CdO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.387407424812331, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 176.48075697485586, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.874155729954088, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8848000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1428572285714285, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4Cd2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.84678778, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18720.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18721", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18721" }, { "name": "ICSD", "value": "20296" }, { "name": "ICSD", "value": "47137" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18721" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese diphosphate" ], "chemicalFormula": "Mn2P2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5896605769311365, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 131.2918515224437, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.601652852692645, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2650000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9090909909090908, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2P2O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.01820967, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18721.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18722", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18722" }, { "name": "ICSD", "value": "72361" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18722" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium lithium manganate(V)" ], "chemicalFormula": "Cs2LiMnO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.154833145075388, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 313.08714306585483, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9010029127924133, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.818, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24999998125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs4Li2Mn2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.47912079, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18722.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18723", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18723" }, { "name": "ICSD", "value": "201621" }, { "name": "ICSD", "value": "96086" }, { "name": "ICSD", "value": "96087" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18723" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dinickel divanadate", "Barium phyllo-diniccolodivanadate(V)" ], "chemicalFormula": "BaV2(NiO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.657319395161061, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.77833202534828, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1906557415384618, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6681999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3076922923076923, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1V2Ni2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.28900155, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18723.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18724", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18724" }, { "name": "ICSD", "value": "246483" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18724" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Distrontium cobalt(IV) tetroxide" ], "chemicalFormula": "Sr2CoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.372147499350486, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.16504391639928, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3622267699999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009565134571432488, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2863552, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -31.0, 298.0, 72.0, 0.0, 0.0, 0.0 ], [ 298.0, -31.0, 72.0, 0.0, 0.0, 0.0 ], [ 72.0, 72.0, 191.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 53.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 53.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 67.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 0.8, 3.9, -1.8, 0.0, 0.0, 0.0 ], [ 3.9, 0.8, -1.8, 0.0, 0.0, 0.0 ], [ -1.8, -1.8, 6.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -4.14, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr2Co1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.07252317, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18724.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18725", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18725" }, { "name": "ICSD", "value": "109352" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18725" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium chromate(III)" ], "chemicalFormula": "YCrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.475332899931654, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 229.15578430794858, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1992342482500007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4831000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5999999899999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 318.0, 122.0, 145.0, 0.0, 0.0, 0.0 ], [ 122.0, 294.0, 111.0, 0.0, 0.0, -0.0 ], [ 145.0, 111.0, 290.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 81.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 104.0, 0.0 ], [ 0.0, -0.0, -0.0, 0.0, 0.0, 107.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.4, -1.2, -1.7, 0.0, 0.0, -0.0 ], [ -1.2, 4.3, -1.1, 0.0, 0.0, 0.0 ], [ -1.7, -1.1, 4.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.6, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, 9.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 184.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 183.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 184.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y4Cr4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -171.15870111, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18725.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18726", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18726" }, { "name": "ICSD", "value": "18116" }, { "name": "ICSD", "value": "23493" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18726" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel chromate" ], "chemicalFormula": "CrNiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9760183913221367, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 145.9121663922491, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4581748358333328, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.924, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333334166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr2Ni2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.84138428, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18726.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18727", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18727" }, { "name": "ICSD", "value": "152072" }, { "name": "ICSD", "value": "55163" }, { "name": "ICSD", "value": "152071" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18727" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium chromium catena-disilicate", "Lithium chromium catena-disilicate - HT", "Clinopyroxene" ], "chemicalFormula": "LiCr(SiO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.287528409624338, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 213.25883458345606, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9324058252499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0039712935000011385, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0382, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Cr2Si4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -150.21725917, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18727.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18728", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18728" }, { "name": "ICSD", "value": "200009" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18728" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium ferrate(III) - beta" ], "chemicalFormula": "NaFe2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.619361999201782, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 65.66791648957143, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7636048581250006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08364240416666568, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4999999666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 187.0, 131.0, 61.0, -25.0, -0.0, 0.0 ], [ 131.0, 187.0, 61.0, 25.0, 0.0, 0.0 ], [ 61.0, 61.0, 202.0, 0.0, 0.0, 0.0 ], [ -25.0, 25.0, 0.0, 49.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 49.0, -25.0 ], [ 0.0, 0.0, 0.0, 0.0, -25.0, 28.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 18.0, -14.5, -1.1, 16.7, 0.0, -0.0 ], [ -14.5, 18.0, -1.1, -16.7, -0.0, -0.0 ], [ -1.1, -1.1, 5.6, 0.0, -0.0, 0.0 ], [ 16.7, -16.7, 0.0, 37.5, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, 37.5, 33.4 ], [ -0.0, -0.0, 0.0, -0.0, 33.4, 65.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 5.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na1Fe2O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.05024944, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18728.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18729", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18729" }, { "name": "ICSD", "value": "246364" }, { "name": "ICSD", "value": "419532" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18729" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt(II) divanadium(IV) bis(oxidephosphate) - alpha", "Cobalt(II) bis(oxovanadium(IV)) bis(phosphate) - alpha" ], "chemicalFormula": "V2Co(PO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.591671271637447, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 353.9210811032368, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4974343435793656, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5733000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333330666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "V4Co2P4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -221.2636621, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18729.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1873", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1873" }, { "name": "ICSD", "value": "14146" }, { "name": "ICSD", "value": "76270" }, { "name": "ICSD", "value": "53981" }, { "name": "ICSD", "value": "9169" }, { "name": "ICSD", "value": "26606" }, { "name": "ICSD", "value": "280605" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1873" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zinc difluoride", "Zinc fluoride" ], "chemicalFormula": "ZnF2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.674879835295095, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.46044058210622, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6175940807933333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.48, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 180.0, 83.0, 83.0, 0.0, 0.0, 0.0 ], [ 83.0, 115.0, 82.0, 0.0, 0.0, 0.0 ], [ 83.0, 82.0, 115.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 75.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 33.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 33.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.1, -3.8, -3.8, 0.0, 0.0, 0.0 ], [ -3.8, 19.3, -11.0, 0.0, 0.0, 0.0 ], [ -3.8, -11.0, 19.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 30.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 30.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zn2F4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.93210006, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1873.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18730", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18730" }, { "name": "ICSD", "value": "159909" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18730" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium sodium bis(ferrate(VI))" ], "chemicalFormula": "K3Na(FeO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.732130105460772, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.93876660032345, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.495040933214286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025084878571433045, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3601, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28571427857142856, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K3Na1Fe2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.86205769, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18730.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18731", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18731" }, { "name": "ICSD", "value": "99304" }, { "name": "ICSD", "value": "99305" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18731" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron diiron(III) oxide - HP", "Magnetite" ], "chemicalFormula": "Fe3O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.318545625649116, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.57670229477486, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7478724678571436, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08788433857142941, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7237, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.000000064285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe6O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.7042928, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18731.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18732", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18732" }, { "name": "ICSD", "value": "33856" }, { "name": "ICSD", "value": "171584" }, { "name": "ICSD", "value": "38157" }, { "name": "ICSD", "value": "15988" }, { "name": "ICSD", "value": "33854" }, { "name": "ICSD", "value": "33855" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18732" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel(II) titanate(IV)", "Nickel titanate", "Ilmenite" ], "chemicalFormula": "TiNiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.948309956551702, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.73261704653648, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4919270880833344, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8864999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 317.0, 152.0, 105.0, 8.0, -6.0, 0.0 ], [ 152.0, 317.0, 105.0, -8.0, 6.0, 0.0 ], [ 105.0, 105.0, 259.0, -0.0, -0.0, 0.0 ], [ 8.0, -8.0, -0.0, 78.0, 0.0, 6.0 ], [ -6.0, 6.0, -0.0, 0.0, 78.0, 8.0 ], [ 0.0, 0.0, 0.0, 6.0, 8.0, 83.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.4, -1.8, -1.1, -0.6, 0.5, -0.0 ], [ -1.8, 4.4, -1.1, 0.6, -0.5, -0.0 ], [ -1.1, -1.1, 4.7, -0.0, 0.0, 0.0 ], [ -0.6, 0.6, -0.0, 13.0, -0.0, -0.9 ], [ 0.5, -0.5, 0.0, -0.0, 13.0, -1.2 ], [ -0.0, -0.0, 0.0, -0.9, -1.2, 12.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2Ni2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.34124778, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18732.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18733", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18733" }, { "name": "ICSD", "value": "250339" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18733" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium aluminium bis(molybdate) - beta" ], "chemicalFormula": "AlTl(MoO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.340171009809403, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 210.90310424174734, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.273833719999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8676, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Al1Tl1Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.9292292, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18733.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18734", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18734" }, { "name": "ICSD", "value": "15603" }, { "name": "ICSD", "value": "246683" }, { "name": "ICSD", "value": "9397" }, { "name": "ICSD", "value": "78079" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18734" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium vanadate(V) (1/1)", "Holmium vanadate", "Wakefieldite-(Ho)" ], "chemicalFormula": "HoVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.686311022068737, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 163.45713869819977, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.227547606666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0265, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.54843643, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18734.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18735", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18735" }, { "name": "ICSD", "value": "391014" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18735" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium cobalt bis(cyclo-triborate)" ], "chemicalFormula": "Ba2Co(BO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8905829190733754, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 252.00813755682356, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8840409504761917, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015236733313464867, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1832, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1428571476190476, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Co1B6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.52454091, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18735.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18737", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18737" }, { "name": "ICSD", "value": "14113" }, { "name": "ICSD", "value": "66059" }, { "name": "ICSD", "value": "66060" }, { "name": "ICSD", "value": "63407" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18737" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dineodymium niccolate", "Dineodymium nickel oxide" ], "chemicalFormula": "Nd2NiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.274986493272205, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 187.70401607579396, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.906949432142857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0732967989285811, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7465000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Ni2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.85651128, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18737.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18738", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18738" }, { "name": "ICSD", "value": "51097" }, { "name": "ICSD", "value": "73699" }, { "name": "ICSD", "value": "173373" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18738" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraneodymium trinickel octaoxide", "Neodymium nickel oxide (4/3/8)", "Tetraneodymium trinickel oxide" ], "chemicalFormula": "Nd4Ni3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.329749978548764, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.59846666964154, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5283999706666673, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25316317833333457, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13333392, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Ni3O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.69835498, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18738.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18739", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18739" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18739" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "BaYMn2O6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.903389948691582, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 243.09006902075637, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.690165024717861, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07515274266666694, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6999999800000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Y2Mn4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.30622135, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18739.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1874", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1874" }, { "name": "ICSD", "value": "150273" }, { "name": "ICSD", "value": "41090" }, { "name": "ICSD", "value": "150215" }, { "name": "ICSD", "value": "98568" }, { "name": "ICSD", "value": "85578" }, { "name": "ICSD", "value": "67443" }, { "name": "ICSD", "value": "89238" }, { "name": "ICSD", "value": "50648" }, { "name": "ICSD", "value": "150271" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1874" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin niobium sulfide (1.17/1/3.17)", "Niobium disulfide", "Strontium gadolinium niobium sulfide (1/0.5/1/3.5) - (Nb S2)-part", "Niobium(IV) sulfide", "Lead manganese niobium sulfide (1/1.33/0.16/3.5) - 1.5Q (Nb S2)-part", "Samarium strontium niobium sulfide (0.52/0.94/1/3.5) - part II", "Niobium sulfide", "Strontium iron niobium sulfide (1/0.4/1.11/3.5) - (Nb S2)-part" ], "chemicalFormula": "NbS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7997140556994466, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.89247343328742, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4500073727083336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003984251666666161, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0005184, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6m2", "name": "Space Group" }, { "scalars": 187, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb1S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.39488106, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1874.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18740", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18740" }, { "name": "ICSD", "value": "62081" }, { "name": "ICSD", "value": "24191" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18740" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicadmium divanadate", "Cadmium divanadate" ], "chemicalFormula": "V2Cd2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.447747684198997, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 163.78621378677198, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0992615635227256, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5559000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V2Cd2O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.34475013, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18740.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18741", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18741" }, { "name": "ICSD", "value": "39403" }, { "name": "ICSD", "value": "72548" }, { "name": "ICSD", "value": "72550" }, { "name": "ICSD", "value": "72547" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18741" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium lithium chromate - G3", "Rubidium lithium chromate(VI)" ], "chemicalFormula": "RbLiCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8330182783543694, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 244.3051392416151, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.111447995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9916, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P31c", "name": "Space Group" }, { "scalars": 159, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb2Li2Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.4257225, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18741.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18742", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18742" }, { "name": "ICSD", "value": "36460" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18742" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium calcium tungstate - alpha" ], "chemicalFormula": "Sr2CaWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.513082312598821, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 298.28074622626605, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9905674432499993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04246376599999291, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2729, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Ca2W2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.55964637, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18742.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18743", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18743" }, { "name": "ICSD", "value": "78659" }, { "name": "ICSD", "value": "83580" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18743" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium manganese diphosphate(V)", "Calcium manganese diphosphate" ], "chemicalFormula": "CaMnP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2745730031691034, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 272.7790768200119, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.922812893843617, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3248, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4545454727272727, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2Mn2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -164.14234047, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18743.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18744", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18744" }, { "name": "ICSD", "value": "245467" }, { "name": "ICSD", "value": "245468" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18744" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium erbium hexaoxomolybdate(V)" ], "chemicalFormula": "Sr2ErMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.236252840489541, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 284.6102636180284, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.162418925750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2340999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Er2Mo2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.58498856, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18744.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18745", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18745" }, { "name": "ICSD", "value": "419355" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18745" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum manganese antimonide oxide" ], "chemicalFormula": "LaMnSbO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.048444793589178, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 182.07640656923397, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.846800472772327, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2097956, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La2Mn2Sb2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.2980833, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18745.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18746", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18746" }, { "name": "ICSD", "value": "65469" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18746" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium cobalt dierbium oxide" ], "chemicalFormula": "BaEr2CoO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.093080508926649, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 125.3189044839214, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.189919726805556, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02048641083334335, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4018000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333332222222223, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Er2Co1O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.1776474, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18746.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18747", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18747" }, { "name": "ICSD", "value": "174208" }, { "name": "ICSD", "value": "71994" }, { "name": "ICSD", "value": "174207" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18747" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium molybdenum(IV) oxide", "Perovskite", "Strontium molybdate(IV)" ], "chemicalFormula": "SrMoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.651955503811995, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 68.03156948375943, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5943288827499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02008476549999827, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03399999999999981, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr1Mo1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.68662301, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18747.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18748", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18748" }, { "name": "ICSD", "value": "69376" }, { "name": "ICSD", "value": "69377" }, { "name": "ICSD", "value": "69378" }, { "name": "ICSD", "value": "9362" }, { "name": "ICSD", "value": "150805" }, { "name": "ICSD", "value": "36256" }, { "name": "ICSD", "value": "28158" }, { "name": "ICSD", "value": "56123" }, { "name": "ICSD", "value": "63164" }, { "name": "ICSD", "value": "63165" }, { "name": "ICSD", "value": "624571" }, { "name": "ICSD", "value": "27497" }, { "name": "ICSD", "value": "27498" }, { "name": "ICSD", "value": "24210" }, { "name": "ICSD", "value": "69365" }, { "name": "ICSD", "value": "69366" }, { "name": "ICSD", "value": "69367" }, { "name": "ICSD", "value": "69368" }, { "name": "ICSD", "value": "69369" }, { "name": "ICSD", "value": "69370" }, { "name": "ICSD", "value": "69371" }, { "name": "ICSD", "value": "69372" }, { "name": "ICSD", "value": "69373" }, { "name": "ICSD", "value": "69374" }, { "name": "ICSD", "value": "69375" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18748" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt dicobalt(III) oxide", "Cobalt dicobaltate(III)", "Tricobalt tetraoxide", "Dicobalt(III) cobalt oxide" ], "chemicalFormula": "Co3O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.905022135038362, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 135.42814526880338, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4171899964285717, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42857145714285716, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 162.0, 159.0, 159.0, 0.0, 0.0, 0.0 ], [ 159.0, 162.0, 159.0, 0.0, 0.0, 0.0 ], [ 159.0, 159.0, 162.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 70.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 70.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 70.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 186.8, -92.4, -92.4, 0.0, 0.0, 0.0 ], [ -92.4, 186.8, -92.4, 0.0, 0.0, 0.0 ], [ -92.4, -92.4, 186.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 160.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 160.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 160.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.43, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 44.78, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co6O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.12298669, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18748.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18749", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18749" }, { "name": "ICSD", "value": "33737" }, { "name": "ICSD", "value": "16691" }, { "name": "ICSD", "value": "16741" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18749" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel sulfate", "Nickel sulfate(VI)" ], "chemicalFormula": "NiSO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8550628083930008, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.31993486528876, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7356153481770835, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2555000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333331666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni2S2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.84839698, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18749.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1875", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1875" }, { "name": "ICSD", "value": "67609" }, { "name": "ICSD", "value": "67610" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1875" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tellurium(VI) fluoride" ], "chemicalFormula": "TeF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3157409483564018, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 483.95854835543054, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4082085988771427, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0006172107142852212, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3688, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Te4F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.0927045, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1875.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18750", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18750" }, { "name": "ICSD", "value": "24497" }, { "name": "ICSD", "value": "170910" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18750" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese diiron oxide", "Manganese diiron(III) oxide" ], "chemicalFormula": "Mn(FeO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.668870406978354, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 164.049470780269, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9326776289056145, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015306102142858435, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9977000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1428573571428573, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2Fe4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.79250675, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18750.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18751", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18751" }, { "name": "ICSD", "value": "15305" }, { "name": "ICSD", "value": "166522" }, { "name": "ICSD", "value": "39196" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18751" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zinc dimanganate(III)", "Zinc dimanganese(III) oxide", "Hetaerolite" ], "chemicalFormula": "Mn2ZnO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.988834157562785, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 159.29101161410054, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9823515642398033, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7286999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1428570500000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 273.0, 72.0, 97.0, 0.0, 0.0, 0.0 ], [ 72.0, 273.0, 97.0, 0.0, 0.0, 0.0 ], [ 97.0, 97.0, 174.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 66.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 66.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 38.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.6, -0.4, -2.4, 0.0, 0.0, 0.0 ], [ -0.4, 4.6, -2.4, 0.0, 0.0, 0.0 ], [ -2.4, -2.4, 8.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 26.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 137.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 135.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 139.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.61, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn4Zn2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.07716028, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18751.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18752", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18752" }, { "name": "ICSD", "value": "67832" }, { "name": "ICSD", "value": "72632" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18752" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diytterbium barium niccolate", "Diytterbium barium nickel oxide" ], "chemicalFormula": "Yb2BaNiO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.772494823790174, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 117.75634709426804, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5688498362499987, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02000900166666586, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.057399999999999896, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1355555555555557e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Yb2Ni1O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.88305981, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18752.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18753", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18753" }, { "name": "ICSD", "value": "97452" }, { "name": "ICSD", "value": "97453" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18753" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Trisodium molybdenum trioxide trifluoride" ], "chemicalFormula": "Na3Mo(OF)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2159986019928493, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 139.36074689679918, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.619134972732, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8926999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3", "name": "Space Group" }, { "scalars": 146, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.013315, -0.013315, 0.0, 0.03643, 0.217175, 0.04648 ], [ 0.04648, -0.04648, 0.0, 0.217175, -0.03643, -0.013315 ], [ 0.07132, 0.07132, 0.5586, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5586, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Na3Mo1O3F3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.42256666, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18753.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18754", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18754" }, { "name": "ICSD", "value": "26984" }, { "name": "ICSD", "value": "167716" }, { "name": "ICSD", "value": "93788" }, { "name": "ICSD", "value": "93789" }, { "name": "ICSD", "value": "167718" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18754" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium(II) chromate", "Dysprosium chromate(V)", "Dysprosium chromium(V) oxide - LT", "Dysprosium chromium(V) oxide" ], "chemicalFormula": "DyCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.6466890772050675, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 163.79496791142455, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.796731820833333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2492000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy2Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.87613708, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18754.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18755", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18755" }, { "name": "ICSD", "value": "50243" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18755" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium manganese antimony oxide" ], "chemicalFormula": "NdMnSbO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.335510923903435, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 176.62381745146422, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7386695383973274, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05294580277005867, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.190019875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd2Mn2Sb2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.11501305, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18755.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18756", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18756" }, { "name": "ICSD", "value": "62761" }, { "name": "ICSD", "value": "62426" }, { "name": "ICSD", "value": "71415" }, { "name": "ICSD", "value": "72631" }, { "name": "ICSD", "value": "67831" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18756" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dithulium barium niccolate - HT", "Dithulium barium nickel oxide - HT", "Barium dithulium niccolate - HT", "Barium nickel dithulium oxide - HT" ], "chemicalFormula": "BaTm2NiO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.349684386710441, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.08620708855439, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1082225451388887, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01969664416666994, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2826, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22222226666666664, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Tm2Ni1O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.6400492, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18756.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18757", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18757" }, { "name": "ICSD", "value": "245684" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18757" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium cadmium tungstate" ], "chemicalFormula": "Sr2CdWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.599737107569593, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 142.7837047927683, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6084754957499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023866654499999918, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3145000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Cd1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.37455571, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18757.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18758", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18758" }, { "name": "ICSD", "value": "21115" }, { "name": "ICSD", "value": "29348" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18758" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicobalt germanate(IV)", "Germanium dicobalt oxide" ], "chemicalFormula": "Co2GeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.7778185456126865, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.28835350521737, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5641828392857147, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12203349071428438, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8571428285714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co4Ge2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.95423777, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18758.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18759", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18759" }, { "name": "ICSD", "value": "109250" }, { "name": "ICSD", "value": "77478" }, { "name": "ICSD", "value": "68174" }, { "name": "ICSD", "value": "167411" }, { "name": "ICSD", "value": "31094" }, { "name": "ICSD", "value": "76088" }, { "name": "ICSD", "value": "643198" }, { "name": "ICSD", "value": "643199" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18759" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dimanganese(III) manganese oxide", "Manganese(II) manganese(III) oxide (1/2/4)", "Hausmannite", "Manganese dimanganese(III) oxide" ], "chemicalFormula": "Mn3O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.592798869795737, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 165.45501003658626, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0633944602882752, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6925999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14285715714285716, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 247.0, 73.0, 95.0, -0.0, -0.0, 0.0 ], [ 73.0, 247.0, 95.0, 0.0, -0.0, -0.0 ], [ 95.0, 95.0, 151.0, 0.0, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, 55.0, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, 55.0, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, -0.0, 23.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 5.4, -0.4, -3.1, 0.0, -0.0, -0.0 ], [ -0.4, 5.4, -3.1, -0.0, 0.0, 0.0 ], [ -3.1, -3.1, 10.5, -0.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 18.2, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 18.2, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 0.0, 43.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn6O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -107.62442578, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18759.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1876", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1876" }, { "name": "ICSD", "value": "52107" }, { "name": "ICSD", "value": "651015" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1876" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin sulfide" ], "chemicalFormula": "SnS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.99722870173869, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 50.10132030312407, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7302587170312504, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.045236797500000314, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08940000000000037, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sn1S1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.9345014, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1876.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18761", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18761" }, { "name": "ICSD", "value": "100782" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18761" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium vanadium bis(vanadate)" ], "chemicalFormula": "K3V3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.047640295245695, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.9169338486684, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4453897600000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8032, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14285715, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K3V3O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.58528965, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18761.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18762", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18762" }, { "name": "ICSD", "value": "85632" }, { "name": "ICSD", "value": "10473" }, { "name": "ICSD", "value": "10501" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18762" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasodium cobaltate(II)", "Tetrasodium trioxocobaltate(II)" ], "chemicalFormula": "Na4CoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.730233510059083, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 241.9319583870893, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5121278842187507, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1125999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8Co2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.56840067, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18762.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18763", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18763" }, { "name": "ICSD", "value": "72626" }, { "name": "ICSD", "value": "62627" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18763" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium nickel dineodymium oxide", "Dineodymium barium niccolate" ], "chemicalFormula": "BaNd2NiO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.861309676987512, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 136.61772894508803, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.959002605138888, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0531, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22222246666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Nd2Ni1O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.87066888, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18763.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18764", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18764" }, { "name": "ICSD", "value": "246108" }, { "name": "ICSD", "value": "245596" }, { "name": "ICSD", "value": "246113" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18764" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Perovskite, double", "Dibarium strontium hexaoxotungstate" ], "chemicalFormula": "Ba2SrWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.453305989642854, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 165.2252833648584, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9749401767500006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2478000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Sr1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.29448944, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18764.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18765", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18765" }, { "name": "ICSD", "value": "14159" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18765" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Disodium nickel oxide" ], "chemicalFormula": "Na2NiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.73559572161504, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 121.50605054312351, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2343679395000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02900351749999963, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6239, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.10599, 0.0 ], [ 0.0, 0.0, 0.0, 0.10337, 0.0, 0.0 ], [ 0.07583, 0.22501, -0.13412, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13412, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Na4Ni2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.75429639, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18765.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18766", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18766" }, { "name": "ICSD", "value": "40992" }, { "name": "ICSD", "value": "200129" }, { "name": "ICSD", "value": "200130" }, { "name": "ICSD", "value": "200131" }, { "name": "ICSD", "value": "100548" }, { "name": "ICSD", "value": "100549" }, { "name": "ICSD", "value": "100550" }, { "name": "ICSD", "value": "100545" }, { "name": "ICSD", "value": "100551" }, { "name": "ICSD", "value": "100544" }, { "name": "ICSD", "value": "100546" }, { "name": "ICSD", "value": "40995" }, { "name": "ICSD", "value": "100547" }, { "name": "ICSD", "value": "2136" }, { "name": "ICSD", "value": "40994" }, { "name": "ICSD", "value": "40993" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18766" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dinickel silicate", "Unnamed_Spinel", "Nickel silicate - gamma", "Nickel silicate" ], "chemicalFormula": "Si(NiO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.202897268020128, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.70739563356386, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9317512285714287, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02444615642857073, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.385600000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5714286714285715, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 331.0, 132.0, 132.0, 0.0, 0.0, 0.0 ], [ 132.0, 331.0, 132.0, 0.0, 0.0, 0.0 ], [ 132.0, 132.0, 331.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 102.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 102.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 102.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.9, -1.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, 3.9, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, -1.1, 3.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 199.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 199.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 199.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Si2Ni4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.21369829, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18766.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18767", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18767" }, { "name": "ICSD", "value": "15105" }, { "name": "ICSD", "value": "84642" }, { "name": "ICSD", "value": "154823" }, { "name": "ICSD", "value": "95640" }, { "name": "ICSD", "value": "98164" }, { "name": "ICSD", "value": "15768" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18767" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium manganate(III)", "Lithium manganate(III) - o", "Lithium manganese(III) oxide" ], "chemicalFormula": "LiMnO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.020585454526443, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 77.54483380852116, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1541623462098274, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003971560000000984, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0628000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999998625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 114.0, 60.0, 65.0, 0.0, 0.0, 0.0 ], [ 60.0, 212.0, 36.0, 0.0, 0.0, 0.0 ], [ 65.0, 36.0, 359.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 51.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 74.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 64.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.3, -2.9, -1.7, 0.0, 0.0, 0.0 ], [ -2.9, 5.5, -0.0, 0.0, 0.0, 0.0 ], [ -1.7, -0.0, 3.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li2Mn2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.9409616, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18767.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18769", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18769" }, { "name": "ICSD", "value": "63521" }, { "name": "ICSD", "value": "99834" }, { "name": "ICSD", "value": "162747" }, { "name": "ICSD", "value": "162748" }, { "name": "ICSD", "value": "165721" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18769" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium vanadate(III)", "Cerium vanadate - HT", "Cerium vanadate - LT" ], "chemicalFormula": "CeVO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.428938256923849, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 246.98404512401697, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.23451426525, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04359999999999964, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.60120465, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4V4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -168.83335713, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18769.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1877", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1877" }, { "name": "ICSD", "value": "608185" }, { "name": "ICSD", "value": "57914" }, { "name": "ICSD", "value": "608165" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1877" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium holmium (3/1)", "Aluminium holmium (3/1) - HP" ], "chemicalFormula": "HoAl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.332694490546673, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 76.56258975983859, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.41351386250000033, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006095637999999681, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho1Al3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.47827496, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1877.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18770", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18770" }, { "name": "ICSD", "value": "28909" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18770" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium chromium oxide - subcell" ], "chemicalFormula": "YCrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.460225901706293, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.44744941042018, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.89701818275, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3022160654999926, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1654, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5999785400000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y1Cr1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.27859495, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18770.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18771", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18771" }, { "name": "ICSD", "value": "245470" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18771" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium cobalt hexaoxotungstate(VI)" ], "chemicalFormula": "Sr2CoWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.601099642627824, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 129.30162919418757, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6179307022499985, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008713052000000054, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6379000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Co1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.79082623, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18771.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18772", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18772" }, { "name": "ICSD", "value": "73102" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18772" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium dioxodinitridomolybdate" ], "chemicalFormula": "Na4Mo(NO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.94136610776635, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 279.91505275430876, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1523181308066666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06245806898147954, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2032999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na8Mo2N4O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.6499688, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18772.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18773", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18773" }, { "name": "ICSD", "value": "50732" }, { "name": "ICSD", "value": "50733" }, { "name": "ICSD", "value": "88366" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18773" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tungsten oxide - alpha", "Tungsten oxide" ], "chemicalFormula": "WO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.721287911572666, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 229.10868246648545, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1839880628124995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00023417562499972178, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3319, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/ncc", "name": "Space Group" }, { "scalars": 130, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 125.0, -11.0, 29.0, 0.0, 0.0, 0.0 ], [ -11.0, 125.0, 29.0, 0.0, 0.0, 0.0 ], [ 29.0, 29.0, 237.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 53.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 53.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 262.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 8.4, 1.0, -1.2, 0.0, 0.0, 0.0 ], [ 1.0, 8.4, -1.2, 0.0, 0.0, 0.0 ], [ -1.2, -1.2, 4.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 3.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.58, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "W4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.17509439, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18773.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18774", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18774" }, { "name": "ICSD", "value": "69305" }, { "name": "ICSD", "value": "69306" }, { "name": "ICSD", "value": "37013" }, { "name": "ICSD", "value": "38367" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18774" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium iron(III) diphosphate(V) - HT", "Sodium iron(III) diphosphate(V) - HT, II", "Sodium iron(III) diphosphate(V)" ], "chemicalFormula": "NaFeP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.123902511984509, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 537.466019707455, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5660920484036795, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4732000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4545455545454546, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Fe4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -302.84367285, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18774.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18775", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18775" }, { "name": "ICSD", "value": "98430" }, { "name": "ICSD", "value": "36207" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18775" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Triiron(III) trioxide phosphate(V)", "Triiron(III) phosphate(V) trioxide", "Grattarolaite" ], "chemicalFormula": "Fe3PO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8507226530896497, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.898220360108, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.145198510622295, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.037025126136342124, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1905, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3636361909090908, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 183.0, 97.0, 111.0, -6.0, 0.0, -0.0 ], [ 97.0, 183.0, 111.0, 6.0, -0.0, -0.0 ], [ 111.0, 111.0, 234.0, 0.0, 0.0, -0.0 ], [ -6.0, 6.0, 0.0, 52.0, -0.0, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, 52.0, -6.0 ], [ -0.0, -0.0, -0.0, -0.0, -6.0, 43.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.8, -3.0, -2.7, 1.4, -0.0, 0.0 ], [ -3.0, 8.8, -2.7, -1.4, 0.0, 0.0 ], [ -2.7, -2.7, 6.9, 0.0, -0.0, -0.0 ], [ 1.4, -1.4, 0.0, 19.5, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 19.5, 2.7 ], [ 0.0, 0.0, -0.0, 0.0, 2.7, 23.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 136.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 134.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 1.0, -0.5 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 0.64546, 0.64635 ], [ 0.64635, -0.64635, 0.0, 0.64546, 0.0, 0.0 ], [ 0.60262, 0.60262, 0.39543, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.944385, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Fe3P1O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.81911793, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18775.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18776", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18776" }, { "name": "ICSD", "value": "202852" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18776" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium cobalt diphosphate" ], "chemicalFormula": "CaCoP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4659275011144883, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 261.5470763982158, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.758330373176406, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0036057065909087527, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7472000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27272729545454544, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2Co2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.03886615, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18776.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18778", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18778" }, { "name": "ICSD", "value": "168258" }, { "name": "ICSD", "value": "83267" }, { "name": "ICSD", "value": "280117" }, { "name": "ICSD", "value": "262061" }, { "name": "ICSD", "value": "246963" }, { "name": "ICSD", "value": "56565" }, { "name": "ICSD", "value": "80117" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18778" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium bis(tungstate(VI))", "Zirconium ditungstate", "Zirconium bis(tungstate)" ], "chemicalFormula": "Zr(WO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.747218824123758, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 821.170458249225, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.559402186363636, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0744186931818156, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6052, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 143.0, 67.0, 67.0, 0.0, 0.0, 0.0 ], [ 67.0, 143.0, 67.0, 0.0, 0.0, 0.0 ], [ 67.0, 67.0, 143.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.9, -3.2, -3.2, 0.0, 0.0, 0.0 ], [ -3.2, 9.9, -3.2, 0.0, 0.0, 0.0 ], [ -3.2, -3.2, 9.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 40.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 40.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 40.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4W8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -351.13788884, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18778.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18779", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18779" }, { "name": "ICSD", "value": "76001" }, { "name": "ICSD", "value": "26330" }, { "name": "ICSD", "value": "159511" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18779" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium chromate", "Disodium chromate(IV)", "Disodium chromate(VI)" ], "chemicalFormula": "Na2CrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6695140013474052, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.50699090062253, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0099662485714282, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8677, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.50793429, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18779.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1878", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1878" }, { "name": "ICSD", "value": "616281" }, { "name": "ICSD", "value": "616292" }, { "name": "ICSD", "value": "616289" }, { "name": "ICSD", "value": "150775" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1878" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium beryllium (1/13)", "Beryllium hafnium (13/1)" ], "chemicalFormula": "HfBe13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.979206573782896, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 246.75050644899665, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18544533642857125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3c", "name": "Space Group" }, { "scalars": 226, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Hf2Be26", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -122.07021107, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1878.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18780", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18780" }, { "name": "ICSD", "value": "150840" }, { "name": "ICSD", "value": "26181" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18780" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium tungstate - hydrated", "Dipotassium tungstate" ], "chemicalFormula": "K2WO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9517255145696275, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 274.00307874675855, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2686658471428567, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.384399999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.23900671, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18780.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18781", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18781" }, { "name": "ICSD", "value": "18118" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18781" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium chromate - alpha" ], "chemicalFormula": "CrCdO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.143346870070045, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 183.07658324677845, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.660745480000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2881, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr2Cd2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.87466385, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18781.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18782", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18782" }, { "name": "ICSD", "value": "632440" }, { "name": "ICSD", "value": "174085" }, { "name": "ICSD", "value": "31149" }, { "name": "ICSD", "value": "43437" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18782" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium iron(III) oxide - gamma", "Lithium iron oxide - gamma", "Iron(III) lithium oxide", "Dilithium diferrate(III)" ], "chemicalFormula": "LiFeO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.218539718172859, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 74.62006288155632, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0587330181249994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01760196375000067, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.250000175, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li2Fe2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.67658528, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18782.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18783", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18783" }, { "name": "ICSD", "value": "89955" }, { "name": "ICSD", "value": "89956" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18783" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium ferro(II)molybdate" ], "chemicalFormula": "Ca2FeMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.4670519480871205, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 243.80858905602548, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6444553062499994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009577698500000231, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4499, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.399999935, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca4Fe2Mo2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.80143603, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18783.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18784", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18784" }, { "name": "ICSD", "value": "81704" }, { "name": "ICSD", "value": "26441" }, { "name": "ICSD", "value": "152693" }, { "name": "ICSD", "value": "9396" }, { "name": "ICSD", "value": "37365" }, { "name": "ICSD", "value": "15605" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18784" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium vanadate", "Wakefieldite-(Dy)" ], "chemicalFormula": "DyVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.572356166179734, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 165.35139176972396, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.227970426666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9764, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.59139311, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18784.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18785", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18785" }, { "name": "ICSD", "value": "8269" }, { "name": "ICSD", "value": "36213" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18785" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium tungsten(V) oxide", "Chromium tungstate(V)" ], "chemicalFormula": "CrWO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.350027429866273, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 270.95709964527106, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2728453445833323, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6685999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666665833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4W4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -187.21474637, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18785.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18786", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18786" }, { "name": "ICSD", "value": "31236" }, { "name": "ICSD", "value": "103214" }, { "name": "ICSD", "value": "411224" }, { "name": "ICSD", "value": "94131" }, { "name": "ICSD", "value": "94132" }, { "name": "ICSD", "value": "94133" }, { "name": "ICSD", "value": "94134" }, { "name": "ICSD", "value": "94135" }, { "name": "ICSD", "value": "94136" }, { "name": "ICSD", "value": "94137" }, { "name": "ICSD", "value": "94138" }, { "name": "ICSD", "value": "94139" }, { "name": "ICSD", "value": "72543" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18786" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Akermanite (Co-exchanged)", "Dicalcium cobalt disilicate", "Dicalcium cobalt disilicate - HT", "Akermanite, cobaltian", "Akermanite-(Co)", "Akermanite (Co)", "Dicalcium cobalt disilicate - LT, subcell" ], "chemicalFormula": "Ca2CoSi2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2213894109991696, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 316.7642736180913, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0916859915624997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017887793333327906, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0599, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2499999791666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-42_1m", "name": "Space Group" }, { "scalars": 113, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca4Co2Si4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -173.63420219, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18786.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18787", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18787" }, { "name": "ICSD", "value": "32013" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18787" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium trimanganese diantimonide dioxide" ], "chemicalFormula": "Ba2Mn3(SbO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.577338958339486, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.87277722268388, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2962304799464361, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05607710499999996, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.653288111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Mn3Sb2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.67030511, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18787.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18788", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18788" }, { "name": "ICSD", "value": "23492" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18788" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt chromate" ], "chemicalFormula": "CrCoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8947800599271156, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.1601132838377, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.605738789999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4983, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49999998333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr2Co2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.85802048, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18788.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18789", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18789" }, { "name": "ICSD", "value": "31361" }, { "name": "ICSD", "value": "31362" }, { "name": "ICSD", "value": "6011" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18789" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium tetracarbonylcobaltate(-I)" ], "chemicalFormula": "TlCo(CO)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2876358761095315, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 758.3500812149484, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8036579414999991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3572149678333343, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0826, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tl4Co4C16O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -277.8968172, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18789.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1879", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1879" }, { "name": "ICSD", "value": "72724" }, { "name": "ICSD", "value": "69711" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1879" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium(II) sulfide" ], "chemicalFormula": "SmS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7043301519844487, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 163.5511956196159, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1250350795312505, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23186671249999957, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.04e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm2S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.86518475, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1879.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18791", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18791" }, { "name": "ICSD", "value": "51881" }, { "name": "ICSD", "value": "51882" }, { "name": "ICSD", "value": "51883" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18791" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrabarium trimanganate(IV)" ], "chemicalFormula": "Ba4Mn3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.7782601062103085, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 502.40170465208206, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.552263703206936, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1454000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5294118499999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Mn6O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -231.72710747, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18791.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18792", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18792" }, { "name": "ICSD", "value": "245504" }, { "name": "ICSD", "value": "153193" }, { "name": "ICSD", "value": "246282" }, { "name": "ICSD", "value": "157585" }, { "name": "ICSD", "value": "82174" }, { "name": "ICSD", "value": "246281" }, { "name": "ICSD", "value": "82173" }, { "name": "ICSD", "value": "245502" }, { "name": "ICSD", "value": "82175" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18792" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricalcium dicobaltate(III)", "Tricalcium hexaoxodicobaltate", "Tricalcium catena-dicobaltate", "Tricalcium dicobalt(III) oxide", "Tricalcium hexaoxodicobaltate(III)" ], "chemicalFormula": "Ca3(CoO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.397666471730947, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 252.3068662630064, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4366396211363646, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0036012981060595806, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36363632272727275, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca6Co4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.34140961, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18792.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18793", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18793" }, { "name": "ICSD", "value": "97758" }, { "name": "ICSD", "value": "167479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18793" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium chromium oxide", "Lithium chromate(III)" ], "chemicalFormula": "LiCrO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.0687202241043465, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 37.11304610515567, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3990861481250008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0000999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.749999975, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li1Cr1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.59723127, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18793.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18794", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18794" }, { "name": "ICSD", "value": "90453" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18794" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disamarium mangano(II)titanate" ], "chemicalFormula": "Sm2TiMnO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.6449032970877875, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 249.65744848692933, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4538986291505984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018069847749998758, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9061, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49999992000000004, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sm4Ti2Mn2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.50251933, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18794.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18795", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18795" }, { "name": "ICSD", "value": "182435" }, { "name": "ICSD", "value": "182436" }, { "name": "ICSD", "value": "245054" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18795" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese tellurate", "Trimanganese(II) hexaoxotellurate(VI)" ], "chemicalFormula": "Mn3TeO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.087062121684651, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 253.57300353955253, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9352278614517928, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7581999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.499999965, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn6Te2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -140.6592425, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18795.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18797", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18797" }, { "name": "ICSD", "value": "32689" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18797" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium heptaoxodivanadate(IV)" ], "chemicalFormula": "Yb2V2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.383380849402241, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 251.8719812839491, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9092274385227266, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4V4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -158.96591627, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18797.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18798", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18798" }, { "name": "ICSD", "value": "90183" }, { "name": "ICSD", "value": "90184" }, { "name": "ICSD", "value": "417806" }, { "name": "ICSD", "value": "417807" }, { "name": "ICSD", "value": "417808" }, { "name": "ICSD", "value": "417809" }, { "name": "ICSD", "value": "417810" }, { "name": "ICSD", "value": "417811" }, { "name": "ICSD", "value": "417812" }, { "name": "ICSD", "value": "417813" }, { "name": "ICSD", "value": "417814" }, { "name": "ICSD", "value": "417815" }, { "name": "ICSD", "value": "417816" }, { "name": "ICSD", "value": "417817" }, { "name": "ICSD", "value": "417818" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18798" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium dimanganate(III)", "Distrontium dimanganese(III) oxide" ], "chemicalFormula": "Sr2Mn2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.057082118773765, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 239.7764095073018, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5862605773254015, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4341000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8888983166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4Mn4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -125.53489665, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18798.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18799", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18799" }, { "name": "ICSD", "value": "15601" }, { "name": "ICSD", "value": "78082" }, { "name": "ICSD", "value": "9398" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18799" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium vanadate", "Wakefieldite-(Yb)" ], "chemicalFormula": "YbVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.619313900885637, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 170.19889346604535, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6645784624999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002213356145840173, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.166666675, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.68963578, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18799.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-188", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-188" }, { "name": "ICSD", "value": "58131" }, { "name": "ICSD", "value": "609128" }, { "name": "ICSD", "value": "109235" }, { "name": "ICSD", "value": "107869" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-188" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminum platinum (1/3)", "Aluminium platinum (1/3)", "Platinum aluminium (3/1)" ], "chemicalFormula": "AlPt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 16.8279420448937, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.41366299424273, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6856915499999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007060149375000435, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 319.0, 178.0, 178.0, 0.0, 0.0, 0.0 ], [ 178.0, 319.0, 178.0, 0.0, 0.0, 0.0 ], [ 178.0, 178.0, 319.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 108.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 108.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 108.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.2, -1.9, -1.9, 0.0, 0.0, 0.0 ], [ -1.9, 5.2, -1.9, 0.0, 0.0, 0.0 ], [ -1.9, -1.9, 5.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 225.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 225.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 225.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al1Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.65529264, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-188.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1880", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1880" }, { "name": "ICSD", "value": "30411" }, { "name": "ICSD", "value": "16142" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1880" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Antimony fluoride" ], "chemicalFormula": "SbF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.233886886741607, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 140.21630280290873, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7081943871425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4380999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ama2", "name": "Space Group" }, { "scalars": 40, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 41.0, 10.0, 18.0, 0.0, 0.0, 0.0 ], [ 10.0, 21.0, 3.0, 0.0, 0.0, 0.0 ], [ 18.0, 3.0, 24.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 39.6, -15.7, -26.8, 0.0, 0.0, 0.0 ], [ -15.7, 55.4, 3.8, 0.0, 0.0, 0.0 ], [ -26.8, 3.8, 60.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 143.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 133.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 158.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.72, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 1.52821, 0.0 ], [ 0.0, 0.0, 0.0, -0.00053, 0.0, 0.0 ], [ -1.21441, 0.45289, -0.53254, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.53254, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Sb2F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.43751506, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1880.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18800", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18800" }, { "name": "ICSD", "value": "89069" }, { "name": "ICSD", "value": "89070" }, { "name": "ICSD", "value": "89071" }, { "name": "ICSD", "value": "89072" }, { "name": "ICSD", "value": "89073" }, { "name": "ICSD", "value": "89074" }, { "name": "ICSD", "value": "75639" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18800" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dichromium silicate", "Dichromium(II) silicate" ], "chemicalFormula": "Cr2SiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.958959508607588, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 164.48294880958017, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4947289942857145, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03145421404762061, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9961000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1428571785714285, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4Si2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.14506329, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18800.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18801", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18801" }, { "name": "ICSD", "value": "260083" }, { "name": "ICSD", "value": "260084" }, { "name": "ICSD", "value": "260085" }, { "name": "ICSD", "value": "260086" }, { "name": "ICSD", "value": "260087" }, { "name": "ICSD", "value": "260088" }, { "name": "ICSD", "value": "260089" }, { "name": "ICSD", "value": "83484" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18801" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium tetravanadium octaoxide - alpha", "Ytterbium tetravanadate - alpha" ], "chemicalFormula": "YbV4O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.777772023477696, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 580.3219902490783, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.764027908846153, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0023127894230476898, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8266999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46153842884615387, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4V16O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -403.6396661, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18801.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18802", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18802" }, { "name": "ICSD", "value": "75035" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18802" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium nickel dipraseodymium oxide" ], "chemicalFormula": "BaPr2NiO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.665804998153139, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 138.963397521104, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9299135640277765, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0241, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22222272222222225, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Pr2Ni1O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.6321696, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18802.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18803", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18803" }, { "name": "ICSD", "value": "28474" }, { "name": "ICSD", "value": "44524" }, { "name": "ICSD", "value": "2133" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18803" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium tungstate" ], "chemicalFormula": "Na2WO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.8823440579803306, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.86088175750413, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.226385307857143, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7520999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.50290578, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18803.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18804", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18804" }, { "name": "ICSD", "value": "413465" }, { "name": "ICSD", "value": "59795" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18804" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium barium tricobalt cobalt(III) oxide" ], "chemicalFormula": "BaDyCo4O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.8278913266086265, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 369.01554398972087, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.108518526442308, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023006372307692757, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19060000000000032, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000000115384615, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Dy2Co8O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.02731423, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18804.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18805", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18805" }, { "name": "ICSD", "value": "153544" }, { "name": "ICSD", "value": "153545" }, { "name": "ICSD", "value": "153546" }, { "name": "ICSD", "value": "181514" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18805" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium cobalto(II)molybdate - LT", "Distrontium cobalto(II)molybdate", "Distrontium cobalt molybdenum hexaoxide - RT" ], "chemicalFormula": "Sr2CoMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.529609604962627, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.96049226947717, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5440465252500006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4208999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Co1Mo1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.77518494, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18805.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18806", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18806" }, { "name": "ICSD", "value": "2016" }, { "name": "ICSD", "value": "31387" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18806" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel borate", "Trinickel bis(borate)" ], "chemicalFormula": "Ni3(BO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.740678550898362, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.75027439934374, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8262038614393945, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0436, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5454546, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni6B4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.36826349, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18806.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18807", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18807" }, { "name": "ICSD", "value": "250002" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18807" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dizinc divanadate - beta'" ], "chemicalFormula": "V2Zn2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.964965312679403, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.36001508355042, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.149962424431817, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.032445805454526244, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3404000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V2Zn2O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.61809042, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18807.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18808", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18808" }, { "name": "ICSD", "value": "98059" }, { "name": "ICSD", "value": "15882" }, { "name": "ICSD", "value": "280779" }, { "name": "ICSD", "value": "158896" }, { "name": "ICSD", "value": "158897" }, { "name": "ICSD", "value": "158898" }, { "name": "ICSD", "value": "162204" }, { "name": "ICSD", "value": "98058" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18808" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium manganate(III)", "Lutetium manganese(III) oxide" ], "chemicalFormula": "LuMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.500392893998477, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 369.1559851196183, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1234747048845293, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 9.999999999976694e-05, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8000000333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3cm", "name": "Space Group" }, { "scalars": 185, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu6Mn6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -241.93012661, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18808.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18809", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18809" }, { "name": "ICSD", "value": "86777" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18809" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilithium oxovanadium(IV) germanate" ], "chemicalFormula": "Li2VGeO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5999265134161984, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 200.61610851464204, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.390338861249999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0027156438888775725, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1485, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11111106666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4V2Ge2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -117.0308967, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18809.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18812", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18812" }, { "name": "ICSD", "value": "157328" }, { "name": "ICSD", "value": "15610" }, { "name": "ICSD", "value": "16299" }, { "name": "ICSD", "value": "78077" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18812" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Wakefieldite-(Nd)", "Neodymium vanadate" ], "chemicalFormula": "NdVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.7834445836226624, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.9457677888062, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1910396999999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0195, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.48340478, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18812.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18814", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18814" }, { "name": "ICSD", "value": "80868" }, { "name": "ICSD", "value": "37242" }, { "name": "ICSD", "value": "80867" }, { "name": "ICSD", "value": "28556" }, { "name": "ICSD", "value": "100677" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18814" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese carbonate", "Rhodochrosite" ], "chemicalFormula": "MnCO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.547319097325181, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 107.61584779134915, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0291037359678628, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4614000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999999900000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 199.0, 83.0, 65.0, 14.0, 0.0, 0.0 ], [ 83.0, 199.0, 65.0, -14.0, 0.0, 0.0 ], [ 65.0, 65.0, 114.0, 0.0, 0.0, 0.0 ], [ 14.0, -14.0, 0.0, 38.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 38.0, 14.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.0, 58.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.1, -2.3, -2.7, -3.5, 0.0, 0.0 ], [ -2.3, 7.1, -2.7, 3.5, 0.0, 0.0 ], [ -2.7, -2.7, 11.9, -0.0, 0.0, 0.0 ], [ -3.5, 3.5, -0.0, 28.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.6, -7.0 ], [ 0.0, 0.0, 0.0, 0.0, -7.0, 18.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 104.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn2C2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.09841203, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18814.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18815", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18815" }, { "name": "ICSD", "value": "44528" }, { "name": "ICSD", "value": "33706" }, { "name": "ICSD", "value": "1486" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18815" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium vanadate", "Potassium catena-vanadate" ], "chemicalFormula": "KVO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7024636739253456, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 339.2718633572723, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.42602194075, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0372000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4V4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -133.29786672, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18815.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18816", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18816" }, { "name": "ICSD", "value": "200134" }, { "name": "ICSD", "value": "200133" }, { "name": "ICSD", "value": "87462" }, { "name": "ICSD", "value": "100552" }, { "name": "ICSD", "value": "41003" }, { "name": "ICSD", "value": "41004" }, { "name": "ICSD", "value": "41005" }, { "name": "ICSD", "value": "41006" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18816" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diiron silicate", "Ringwoodite (Fe-exchanged)", "Ringwoodite, ferroan", "Iron silicate" ], "chemicalFormula": "Fe2SiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.671958946206342, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.8527983652708, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.389898715, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03782242928571655, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7099, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1428570857142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe4Si2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.08733494, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18816.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18817", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18817" }, { "name": "ICSD", "value": "25700" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18817" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel selenate(VI)" ], "chemicalFormula": "NiSeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.562978413910322, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.7678799171071, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1073488772656248, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1045000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333332083333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni2Se2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.35936108, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18817.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18819", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18819" }, { "name": "ICSD", "value": "30433" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18819" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dinickel diphosphate(V) - beta" ], "chemicalFormula": "Ni2P2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.061524384038318, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.10922206030324, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1231853868127697, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010021172954545854, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7657, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3636362909090909, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni2P2O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.02433993, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18819.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1882", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1882" }, { "name": "ICSD", "value": "260679" }, { "name": "ICSD", "value": "58882" }, { "name": "ICSD", "value": "58883" }, { "name": "ICSD", "value": "619214" }, { "name": "ICSD", "value": "619215" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1882" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium copper (1/5)" ], "chemicalFormula": "CaCu5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.536938492777006, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.8918006344528, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.12220443999999968, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 127.0, 61.0, 71.0, 0.0, 0.0, 0.0 ], [ 61.0, 127.0, 71.0, 0.0, 0.0, 0.0 ], [ 71.0, 71.0, 169.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 41.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 33.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.5, -3.7, -3.3, 0.0, 0.0, -0.0 ], [ -3.7, 11.5, -3.3, 0.0, 0.0, -0.0 ], [ -3.3, -3.3, 8.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.1, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 24.1, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 30.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 90.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca1Cu5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.2259885, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1882.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18820", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18820" }, { "name": "ICSD", "value": "74437" }, { "name": "ICSD", "value": "163173" }, { "name": "ICSD", "value": "74422" }, { "name": "ICSD", "value": "74423" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18820" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium diferrate(IV)", "Tristrontium diiron(IV) oxide" ], "chemicalFormula": "Sr3Fe2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.19905901414166, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 155.39893575962168, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.489611142395834, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666717916666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr3Fe2O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.01592775, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18820.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18821", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18821" }, { "name": "ICSD", "value": "60957" }, { "name": "ICSD", "value": "62215" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18821" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentayttrium molybdenum(IV) molybdenum(V) oxide", "Pentayttrium dimolybdenum dodecaoxide" ], "chemicalFormula": "Y5(MoO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.309499395523637, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 259.08164664656175, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.367535056578949, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0013484377631396427, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8011000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05263157894736842, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y5Mo2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -161.78581234, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18821.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18822", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18822" }, { "name": "ICSD", "value": "16930" }, { "name": "ICSD", "value": "2814" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18822" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dimanganese fluoride phosphate(V)", "Triplite", "Dimanganese phosphate(V) fluoride" ], "chemicalFormula": "Mn2PO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.724694390185211, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 399.17879527898356, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.674431793932982, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7959, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.249999975, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn8P4O16F4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -240.44455035, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18822.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18823", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18823" }, { "name": "ICSD", "value": "23732" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18823" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium barium hexanitrocobaltate(II) - LT" ], "chemicalFormula": "K2BaCo(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8665359710536484, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 318.8900259551996, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.337027241558183, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08177465108545245, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0293, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.045454545454545456, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fmmm", "name": "Space Group" }, { "scalars": 69, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K2Ba1Co1N6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.28893909, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18823.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18825", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18825" }, { "name": "ICSD", "value": "95971" }, { "name": "ICSD", "value": "157933" }, { "name": "ICSD", "value": "26989" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18825" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium chromate(V) - zircon-type", "Yttrium chromate(V)", "Yttrium(II) chromate" ], "chemicalFormula": "YCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.130771184401216, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 164.73615336294944, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7755611858333324, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26760000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y2Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.36021814, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18825.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18827", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18827" }, { "name": "ICSD", "value": "153024" }, { "name": "ICSD", "value": "154912" }, { "name": "ICSD", "value": "165903" }, { "name": "ICSD", "value": "55870" }, { "name": "ICSD", "value": "171439" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18827" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium vanadate(V)", "Aluminium vanadate" ], "chemicalFormula": "AlVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1801697620409737, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 444.6267244624634, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.812691589722222, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0384, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7777777777777776e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Al6V6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -269.71709762, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18827.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18828", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18828" }, { "name": "ICSD", "value": "29011" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18828" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium iron(III) oxide" ], "chemicalFormula": "TlFeO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.065935993555285, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 159.99327188302502, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3014474368750006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.185982884375, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0500000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.250000125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl2Fe2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.53400611, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18828.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18829", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18829" }, { "name": "ICSD", "value": "28602" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18829" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium zinc molybdate" ], "chemicalFormula": "Sr2ZnMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.515214044629007, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 130.24424574344386, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.59565081975, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025230981500000027, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3688999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Zn1Mo1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.32732484, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18829.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1883", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1883" }, { "name": "ICSD", "value": "52489" }, { "name": "ICSD", "value": "604177" }, { "name": "ICSD", "value": "600865" }, { "name": "ICSD", "value": "600136" }, { "name": "ICSD", "value": "652741" }, { "name": "ICSD", "value": "652742" }, { "name": "ICSD", "value": "652744" }, { "name": "ICSD", "value": "652745" }, { "name": "ICSD", "value": "652746" }, { "name": "ICSD", "value": "652749" }, { "name": "ICSD", "value": "652750" }, { "name": "ICSD", "value": "652751" }, { "name": "ICSD", "value": "652752" }, { "name": "ICSD", "value": "652753" }, { "name": "ICSD", "value": "652754" }, { "name": "ICSD", "value": "652755" }, { "name": "ICSD", "value": "652756" }, { "name": "ICSD", "value": "652759" }, { "name": "ICSD", "value": "652760" }, { "name": "ICSD", "value": "652761" }, { "name": "ICSD", "value": "652763" }, { "name": "ICSD", "value": "601065" }, { "name": "ICSD", "value": "600813" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1883" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tin telluride (1/1)", "Tin telluride" ], "chemicalFormula": "SnTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.1908126178383425, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 66.06682626009183, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2854675900000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04279999999999973, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 113.0, 3.0, 3.0, 0.0, 0.0, 0.0 ], [ 3.0, 113.0, 3.0, 0.0, 0.0, 0.0 ], [ 3.0, 3.0, 113.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.9, -0.2, -0.2, 0.0, 0.0, 0.0 ], [ -0.2, 8.9, -0.2, 0.0, 0.0, 0.0 ], [ -0.2, -0.2, 8.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 60.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 60.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 60.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.93, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sn1Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.72291574, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1883.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18830", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18830" }, { "name": "ICSD", "value": "108812" }, { "name": "ICSD", "value": "80554" }, { "name": "ICSD", "value": "80555" }, { "name": "ICSD", "value": "80556" }, { "name": "ICSD", "value": "108813" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18830" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron iron(III) phosphate oxide - beta", "Iron iron(III) phosphate(V) oxide - beta" ], "chemicalFormula": "Fe2PO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.978957887039321, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 185.84607928868184, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2790207230431534, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02444990291666649, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1250000125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe4P2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.51919022, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18830.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18831", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18831" }, { "name": "ICSD", "value": "202516" }, { "name": "ICSD", "value": "56516" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18831" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diyttrium dimanganate(IV)", "Pyrochlore (Y-,Mn-exchanged)" ], "chemicalFormula": "Y2Mn2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.219044238321675, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 254.33398414474215, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8842263657662373, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8710999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5454545000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y4Mn4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.50525098, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18831.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18832", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18832" }, { "name": "ICSD", "value": "9122" }, { "name": "ICSD", "value": "60621" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18832" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium dioxotrifluorovanadate", "Dipotassium catena mu trifluorodioxovanadate" ], "chemicalFormula": "K2VO2F3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.883858365131646, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 502.40589106615556, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8218690651337495, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9836, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K8V4O8F12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -179.58645424, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18832.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18833", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18833" }, { "name": "ICSD", "value": "85055" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18833" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium bis(chromate(V))" ], "chemicalFormula": "Sr3Cr2O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.367393825714387, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 188.14730258983352, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6115381484615394, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03640752576921624, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15384615384615385, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr3Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.11888011, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18833.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18834", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18834" }, { "name": "ICSD", "value": "173120" }, { "name": "ICSD", "value": "173122" }, { "name": "ICSD", "value": "173125" }, { "name": "ICSD", "value": "245802" }, { "name": "ICSD", "value": "245803" }, { "name": "ICSD", "value": "245804" }, { "name": "ICSD", "value": "99089" }, { "name": "ICSD", "value": "23700" }, { "name": "ICSD", "value": "28025" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18834" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium molybdate(VI) - high pressure phase", "Strontium molybdate(VI)", "Strontium molybdate(VI) - low pressure phase", "Strontium molybdate" ], "chemicalFormula": "SrMoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.47401069125985, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 183.76309685285648, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7369900008333325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8051000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.74031304, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18834.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18835", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18835" }, { "name": "ICSD", "value": "36521" }, { "name": "ICSD", "value": "82284" }, { "name": "ICSD", "value": "82285" }, { "name": "ICSD", "value": "82286" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18835" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Vanadium(III) phosphate(V)", "Vanadium(III) phosphate" ], "chemicalFormula": "VPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.569503034391474, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 135.7578262806032, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7080969880158725, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7687, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.333333275, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 156.0, 44.0, 82.0, 0.0, 0.0, 0.0 ], [ 44.0, 160.0, 81.0, 0.0, 0.0, 0.0 ], [ 82.0, 81.0, 283.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 55.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 64.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 89.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.8, -1.2, -1.9, 0.0, 0.0, 0.0 ], [ -1.2, 7.5, -1.8, 0.0, 0.0, 0.0 ], [ -1.9, -1.8, 4.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V2P2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.96493335, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18835.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18837", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18837" }, { "name": "ICSD", "value": "28019" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18837" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium scandium bis(molybdate)" ], "chemicalFormula": "KSc(MoO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0200585175185775, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 222.09520314651272, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.586894291666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6132, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K1Sc1Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.00063461, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18837.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18838", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18838" }, { "name": "ICSD", "value": "415376" }, { "name": "ICSD", "value": "415377" }, { "name": "ICSD", "value": "415378" }, { "name": "ICSD", "value": "415380" }, { "name": "ICSD", "value": "415375" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18838" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium sulfato(VI)trifluoromanganate(III) - LT" ], "chemicalFormula": "K2MnSO4F3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.706155496056243, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 702.4484889392305, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5941815534065285, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5128, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3636363840909091, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K8Mn4S4O16F12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -251.48520343, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18838.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18839", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18839" }, { "name": "ICSD", "value": "81577" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18839" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipraseodymium niccolate" ], "chemicalFormula": "Pr2NiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.164586471590801, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 93.75257840813812, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.864401529285714, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0829494035714271, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5583, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28571398571428575, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr2Ni1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.15372241, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18839.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1884", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1884" }, { "name": "ICSD", "value": "93704" }, { "name": "ICSD", "value": "181074" }, { "name": "ICSD", "value": "42139" }, { "name": "ICSD", "value": "181076" }, { "name": "ICSD", "value": "181075" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1884" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium germanium (5/3) - alpha", "Calcium germanium (5/3) - beta, hypothetical", "Calcium germanide (5/3)", "Calcium germanium (5/3) - gamma, hypothetical" ], "chemicalFormula": "Ca5Ge3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1239027263162273, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 444.71297405769155, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6316776212499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.29375e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca10Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.83032027, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1884.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18840", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18840" }, { "name": "ICSD", "value": "66822" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18840" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium manganate(IV)" ], "chemicalFormula": "BaMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.807425911632251, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 206.0980935507746, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4733186432178607, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007278041666680224, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8952999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5999999933333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba3Mn3O9", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -103.41481461, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18840.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18841", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18841" }, { "name": "ICSD", "value": "29120" }, { "name": "ICSD", "value": "28930" }, { "name": "ICSD", "value": "41061" }, { "name": "ICSD", "value": "91271" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18841" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum chromate(III)", "Lanthanum chromate(III) - HT" ], "chemicalFormula": "LaCrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.560107617928381, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.47192964011511, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1082894502499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0851903974999999, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3172000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.59999988, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1Cr1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.79248853, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18841.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18842", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18842" }, { "name": "ICSD", "value": "74438" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18842" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium vanadium oxide (0.5/2/5)" ], "chemicalFormula": "TlV4O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.38314569795011, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 215.2390377524059, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2358351688333338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03005337433329558, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04640000000000022, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl1V4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -107.8196216, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18842.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18843", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18843" }, { "name": "ICSD", "value": "50810" }, { "name": "ICSD", "value": "96484" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18843" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricalcium iron rhodium(IV) oxide" ], "chemicalFormula": "Ca3FeRhO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.618079223206939, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 269.66639114917876, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.521038275681818, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0037058461363583817, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4702000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45454556818181824, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca6Fe2Rh2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.40845889, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18843.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18844", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18844" }, { "name": "ICSD", "value": "280514" }, { "name": "ICSD", "value": "34117" }, { "name": "ICSD", "value": "96243" }, { "name": "ICSD", "value": "96244" }, { "name": "ICSD", "value": "93749" }, { "name": "ICSD", "value": "93750" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18844" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium dimanganate(III)", "Marokite", "Calcium dimanganese(III) oxide" ], "chemicalFormula": "CaMn2O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.419649316696363, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 643.0828927835217, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4558538203112312, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4165, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1428571642857144, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca8Mn16O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -408.63702818, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18844.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18845", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18845" }, { "name": "ICSD", "value": "95520" }, { "name": "ICSD", "value": "95521" }, { "name": "ICSD", "value": "95522" }, { "name": "ICSD", "value": "95523" }, { "name": "ICSD", "value": "99061" }, { "name": "ICSD", "value": "95518" }, { "name": "ICSD", "value": "95519" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18845" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium ferro(II)tungstate(VI)" ], "chemicalFormula": "Ba2FeWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.2564029701943245, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 139.6677790259163, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6055682837500007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027789193999998574, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40000004, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Fe1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.64484289, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18845.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18846", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18846" }, { "name": "ICSD", "value": "162856" }, { "name": "ICSD", "value": "162857" }, { "name": "ICSD", "value": "162855" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18846" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium cobalt oxide (0.57/1/2)" ], "chemicalFormula": "Na4(CoO2)7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.457055555371217, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 542.8132675039055, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5097943549000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05180000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.120000004, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8Co14O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -277.82815326, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18846.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18847", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18847" }, { "name": "ICSD", "value": "28961" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18847" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium divanadium(III) oxide" ], "chemicalFormula": "V2CdO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.377311038746058, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 171.87550798442362, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1367838257142853, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06835212160714121, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5714284357142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V4Cd2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.19258769, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18847.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18848", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18848" }, { "name": "ICSD", "value": "152576" }, { "name": "ICSD", "value": "152575" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18848" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Distrontium magnesium tungstate - HT" ], "chemicalFormula": "Sr2MgWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.151226819170399, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 129.41019671435694, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.988995062250001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009133238999998738, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2641, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 230.0, 77.0, 77.0, 0.0, 0.0, 0.0 ], [ 77.0, 230.0, 77.0, 0.0, 0.0, 0.0 ], [ 77.0, 77.0, 230.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 85.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 85.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 85.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.2, -1.3, -1.3, 0.0, 0.0, 0.0 ], [ -1.3, 5.2, -1.3, 0.0, 0.0, 0.0 ], [ -1.3, -1.3, 5.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 128.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 128.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 128.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr2Mg1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.8589943, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18848.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18849", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18849" }, { "name": "ICSD", "value": "36208" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18849" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron diphosphate" ], "chemicalFormula": "Fe2P2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6939422179944246, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.40083131947878, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.462191274994589, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0017997263636360117, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7687, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7272726454545455, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 134.0, 85.0, 61.0, -27.0, 38.0, 19.0 ], [ 85.0, 212.0, 102.0, -23.0, -3.0, -4.0 ], [ 61.0, 102.0, 151.0, -16.0, 10.0, 18.0 ], [ -27.0, -23.0, -16.0, 63.0, 24.0, -5.0 ], [ 38.0, -3.0, 10.0, 24.0, 54.0, -10.0 ], [ 19.0, -4.0, 18.0, -5.0, -10.0, 53.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 33.2, -13.4, 3.3, 23.6, -39.2, -19.3 ], [ -13.4, 12.9, -6.8, -8.5, 17.4, 10.6 ], [ 3.3, -6.8, 11.8, 4.6, -8.4, -6.9 ], [ 23.6, -8.5, 4.6, 37.2, -37.4, -14.4 ], [ -39.2, 17.4, -8.4, -37.4, 71.0, 28.4 ], [ -19.3, 10.6, -6.9, -14.4, 28.4, 32.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 8.88, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe2P2O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.98319062, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18849.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1885", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1885" }, { "name": "ICSD", "value": "57928" }, { "name": "ICSD", "value": "608240" }, { "name": "ICSD", "value": "608241" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1885" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium iridium (1/1)" ], "chemicalFormula": "AlIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.244933768381657, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 27.48127783322959, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9453516949999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 366.0, 161.0, 161.0, 0.0, 0.0, 0.0 ], [ 161.0, 366.0, 161.0, 0.0, 0.0, 0.0 ], [ 161.0, 161.0, 366.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 125.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 125.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 125.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.7, -1.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, 3.7, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, -1.1, 3.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 229.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 229.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 229.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al1Ir1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.50525613, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1885.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18850", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18850" }, { "name": "ICSD", "value": "86840" }, { "name": "ICSD", "value": "83690" }, { "name": "ICSD", "value": "86837" }, { "name": "ICSD", "value": "86838" }, { "name": "ICSD", "value": "86839" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18850" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium barium manganese oxide (1/1/2/5)", "Yttrium barium manganese manganese(III) oxide" ], "chemicalFormula": "BaYMn2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.559373050413778, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.28741557069341, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7981695589920688, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1488000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000000111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Y1Mn2O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.70174854, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18850.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18851", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18851" }, { "name": "ICSD", "value": "161849" }, { "name": "ICSD", "value": "161850" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18851" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium chromium bis(tungstate)" ], "chemicalFormula": "NaCr(WO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.433698278916938, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 294.575491469407, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.244601164166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006861199895832115, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2640000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2Cr2W4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -173.91147199, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18851.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18852", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18852" }, { "name": "ICSD", "value": "151970" }, { "name": "ICSD", "value": "44523" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18852" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium molybdate(VI) - alpha", "Disodium molybdate" ], "chemicalFormula": "Na2MoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.462291280503003, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 197.51857679065853, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2182963657142847, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3938999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.83606155, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18852.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18853", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18853" }, { "name": "ICSD", "value": "201934" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18853" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver thallium dimetavanadate(V)" ], "chemicalFormula": "TlV2AgO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.0711395257419705, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 334.0835762671384, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9114211497500009, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1487, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tl2V4Ag2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -129.0071715, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18853.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18854", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18854" }, { "name": "ICSD", "value": "245595" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18854" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium tetraoxochromate(IV)" ], "chemicalFormula": "Sr2CrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.119567097671699, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 94.46206773552667, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.766439706428573, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03129408428569924, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.028999999999999915, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857140714285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2Cr1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.29149842, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18854.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18855", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18855" }, { "name": "ICSD", "value": "50702" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18855" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicobalt tritellurium oxide" ], "chemicalFormula": "Co2Te3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.28688975838184, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 394.9078138721229, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5073960815384617, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4752, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4615384730769231, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co4Te6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -146.72287786, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18855.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18856", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18856" }, { "name": "ICSD", "value": "644068" }, { "name": "ICSD", "value": "644067" }, { "name": "ICSD", "value": "202324" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18856" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Molybdenum oxide", "Molybdenum trioxide - beta prime" ], "chemicalFormula": "MoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.118449676909536, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 464.28146913386666, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0234727249999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3723, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 65.0, 29.0, 1.0, 0.0, -2.0, 0.0 ], [ 29.0, 73.0, -5.0, 0.0, -4.0, 0.0 ], [ 1.0, -5.0, 112.0, 0.0, -2.0, 0.0 ], [ 0.0, 0.0, 0.0, 55.0, 0.0, 2.0 ], [ -2.0, -4.0, -2.0, 0.0, 36.0, 0.0 ], [ 0.0, 0.0, 0.0, 2.0, 0.0, 33.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 18.7, -7.4, -0.5, 0.0, 0.1, 0.0 ], [ -7.4, 16.8, 0.9, 0.0, 1.6, 0.0 ], [ -0.5, 0.9, 9.0, 0.0, 0.6, 0.0 ], [ 0.0, 0.0, 0.0, 18.2, 0.0, -1.1 ], [ 0.1, 1.6, 0.6, 0.0, 28.2, 0.0 ], [ 0.0, 0.0, 0.0, -1.1, 0.0, 30.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mo8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -224.99930181, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18856.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18857", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18857" }, { "name": "ICSD", "value": "157600" }, { "name": "ICSD", "value": "157601" }, { "name": "ICSD", "value": "157602" }, { "name": "ICSD", "value": "166816" }, { "name": "ICSD", "value": "150701" }, { "name": "ICSD", "value": "153426" }, { "name": "ICSD", "value": "247539" }, { "name": "ICSD", "value": "172212" }, { "name": "ICSD", "value": "155482" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18857" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium ferro(II)molybdate", "Distrontium iron(III) molybdate(V)", "Distrontium ferro(III)molybdate - disordered", "Distrontium ferro(III)molybdate(V)", "Perovskite, double", "Distrontium ferro(III)molybdate(V) - ordered", "Distrontium ferro(III)molybdate(V) - disordered", "Strontium iron(III) molybdenum(V) oxide (2/1/1/6)", "Distrontium iron molybdenum oxide" ], "chemicalFormula": "Sr2FeMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.505727610363168, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.58413579955054, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.62097801675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40000008, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Fe1Mo1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.03645844, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18857.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18859", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18859" }, { "name": "ICSD", "value": "245594" }, { "name": "ICSD", "value": "69586" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18859" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Decastrontium hexakis(tetraoxochromate(V)) difluoride", "Decastrontium hexakis(chromate(V)) difluoride" ], "chemicalFormula": "Sr5Cr3O12F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.026083743481415, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 664.1023559072501, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.801692801961428, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0271, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1428571476190476, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr10Cr6O24F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -284.70280726, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18859.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1886", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1886" }, { "name": "ICSD", "value": "106130" }, { "name": "ICSD", "value": "106131" }, { "name": "ICSD", "value": "652975" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1886" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium thallium (1/3)" ], "chemicalFormula": "TbTl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.69726915221699, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.60344554633213, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2300383616666668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.025e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb1Tl3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.64691677, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1886.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18860", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18860" }, { "name": "ICSD", "value": "417280" }, { "name": "ICSD", "value": "417281" }, { "name": "ICSD", "value": "417282" }, { "name": "ICSD", "value": "417283" }, { "name": "ICSD", "value": "417284" }, { "name": "ICSD", "value": "417285" }, { "name": "ICSD", "value": "417286" }, { "name": "ICSD", "value": "86775" }, { "name": "ICSD", "value": "59359" }, { "name": "ICSD", "value": "417276" }, { "name": "ICSD", "value": "417277" }, { "name": "ICSD", "value": "417278" }, { "name": "ICSD", "value": "417279" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18860" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilithium oxovanadium(IV) silicate", "Dilithium oxovanadosilicate", "Dilithium oxovanadium silicate" ], "chemicalFormula": "Li2VSiO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0618577153381885, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 187.54440563069295, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7765014384722217, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3621, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11111108333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4V2Si2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -125.58706366, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18860.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18861", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18861" }, { "name": "ICSD", "value": "154537" }, { "name": "ICSD", "value": "154538" }, { "name": "ICSD", "value": "154539" }, { "name": "ICSD", "value": "154540" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18861" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dineodymium dimanganate(III) - HT", "Barium dineodymium dimanganate(III)" ], "chemicalFormula": "BaNd2Mn2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.631751749246903, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 162.17474476979558, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9715593169523857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0019347949107118012, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666665916666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Nd2Mn2O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.70869688, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18861.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18862", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18862" }, { "name": "ICSD", "value": "79496" }, { "name": "ICSD", "value": "79495" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18862" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilanthanum cobaltoiridate(IV)" ], "chemicalFormula": "La2CoIrO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.078562358887563, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 256.91856167899226, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6008703857499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0012808555769261432, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3999993, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La4Co2Ir2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -150.7246049, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18862.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18863", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18863" }, { "name": "ICSD", "value": "26978" }, { "name": "ICSD", "value": "93349" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18863" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium chromate(V)", "Praseodymium(II) chromate" ], "chemicalFormula": "PrCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.703363214225448, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.39984989557954, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.743556139166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24819999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.166666675, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr2Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.59651138, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18863.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18864", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18864" }, { "name": "ICSD", "value": "24905" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18864" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium tungstate" ], "chemicalFormula": "Rb2WO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.549659056094519, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 305.6884874659806, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.259546518571429, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.385400000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.57722087, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18864.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18865", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18865" }, { "name": "ICSD", "value": "94465" }, { "name": "ICSD", "value": "94466" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18865" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium iron iron(III) oxide" ], "chemicalFormula": "K3(FeO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.224784082750493, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 301.73111249478, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.689488720555555, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.048313545717588724, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000000277777776, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K6Fe4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.7821664, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18865.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18866", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18866" }, { "name": "ICSD", "value": "2556" }, { "name": "ICSD", "value": "90927" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18866" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium tetravanadate(IV)" ], "chemicalFormula": "CaV4O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.495002722877351, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 368.53824813958585, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6482514536607136, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022237936428572525, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4882000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857141285714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/n", "name": "Space Group" }, { "scalars": 85, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2V8O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -213.51273658, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18866.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18867", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18867" }, { "name": "ICSD", "value": "100689" }, { "name": "ICSD", "value": "9725" }, { "name": "ICSD", "value": "100798" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18867" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexabarium tetratungsten oxide", "Tribarium ditungstate", "Tribarium ditungsten oxide" ], "chemicalFormula": "Ba3W2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.965063961847623, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 440.4169385381339, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8079477268749997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005264171071415191, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6729000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba6W4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -200.81403665, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18867.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18868", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18868" }, { "name": "ICSD", "value": "250409" }, { "name": "ICSD", "value": "245665" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18868" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium iron bis(molybdate)", "Rubidium iron(III) bis(molybdate)" ], "chemicalFormula": "RbFe(MoO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3504456649209833, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 228.57276329422558, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1260346633333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00025564583333448354, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6065, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41666664166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb1Fe1Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.73432737, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18868.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18869", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18869" }, { "name": "ICSD", "value": "23345" }, { "name": "ICSD", "value": "1026" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18869" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium phyllo-pentaoxodimanganate(III)", "Tetrasodium dimanganese(III) oxide" ], "chemicalFormula": "Na4Mn2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.342315267552403, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 280.0413756511071, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8834997173571473, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6534, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7272726636363637, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8Mn4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -124.18615884, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18869.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1887", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1887" }, { "name": "ICSD", "value": "43331" }, { "name": "ICSD", "value": "37222" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1887" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Molybdenum phosphide" ], "chemicalFormula": "MoP2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.890474116312462, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 89.017750885713, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5167381587301598, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mo2P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.44577082, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1887.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18870", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18870" }, { "name": "ICSD", "value": "16957" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18870" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicadmium trimanganese(IV) oxide" ], "chemicalFormula": "Mn3Cd2O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.554053467684228, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 154.7602995718151, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7586478343859944, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1042999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6923076153846155, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn3Cd2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.99252941, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18870.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18873", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18873" }, { "name": "ICSD", "value": "170771" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18873" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium sodium manganate(V)" ], "chemicalFormula": "Rb2NaMnO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5316445502570097, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 294.20734939911756, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.829015019042414, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8116000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25000000625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Na2Mn2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.5742912, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18873.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18875", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18875" }, { "name": "ICSD", "value": "67904" }, { "name": "ICSD", "value": "67905" }, { "name": "ICSD", "value": "22357" }, { "name": "ICSD", "value": "20470" }, { "name": "ICSD", "value": "67901" }, { "name": "ICSD", "value": "67902" }, { "name": "ICSD", "value": "67903" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18875" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium tungstate" ], "chemicalFormula": "MgWO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.570295732101976, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 137.55952480317387, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5720169433333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6767000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 272.0, 86.0, 91.0, 0.0, -22.0, 0.0 ], [ 86.0, 218.0, 94.0, 0.0, -1.0, 0.0 ], [ 91.0, 94.0, 205.0, 0.0, -11.0, 0.0 ], [ 0.0, 0.0, 0.0, 56.0, 0.0, 7.0 ], [ -22.0, -1.0, -11.0, 0.0, 81.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.0, 0.0, 80.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.6, -1.2, -1.4, 0.0, 1.0, 0.0 ], [ -1.2, 6.0, -2.3, 0.0, -0.5, 0.0 ], [ -1.4, -2.3, 6.6, 0.0, 0.5, 0.0 ], [ 0.0, 0.0, 0.0, 18.2, 0.0, -1.5 ], [ 1.0, -0.5, 0.5, 0.0, 12.7, 0.0 ], [ 0.0, 0.0, 0.0, -1.5, 0.0, 12.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 136.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 135.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 137.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg2W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.13351192, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18875.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18876", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18876" }, { "name": "ICSD", "value": "23536" }, { "name": "ICSD", "value": "9356" }, { "name": "ICSD", "value": "30404" }, { "name": "ICSD", "value": "280253" }, { "name": "ICSD", "value": "9676" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18876" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Tripotassium tetra(peroxo)chromate(V)", "Tripotassium diperoxotetraoxochromate(V)", "Tripotassium tetraperoxochromate(V)", "Potassium tetraperoxochromate(V)" ], "chemicalFormula": "K3CrO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7130387800353772, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.95659767522864, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5016074441666671, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7840999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.083333325, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.089215, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.089215, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.91445 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.210325, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "K3Cr1O8", "name": "Full Formula" }, { "scalars": "superoxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.80742268, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18876.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18878", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18878" }, { "name": "ICSD", "value": "75180" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18878" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Lithium iron(III) diarsenate(V)" ], "chemicalFormula": "LiFeAs2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.020855482063758, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 134.0641188508842, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8855172689772717, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5882, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4545453818181819, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2", "name": "Space Group" }, { "scalars": 5, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.83333, 1.0, -1.16667 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 2.38752, 0.0, -1.40918 ], [ -0.11395, 0.48429, 0.1757, 0.0, 0.28855, 0.0 ], [ 0.0, 0.0, 0.0, -3.21272, 0.0, 2.09454 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.749669, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Li1Fe1As2O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.32638123, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18878.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18879", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18879" }, { "name": "ICSD", "value": "55442" }, { "name": "ICSD", "value": "28963" }, { "name": "ICSD", "value": "55443" }, { "name": "ICSD", "value": "99181" }, { "name": "ICSD", "value": "76982" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18879" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc divanadate(III)", "Zinc divanadium(III) tetraoxide", "Zinc divanadium(III) oxide", "Zinc divanadium(III) tetraoxide - LT", "Zinc vanadium(III) oxide" ], "chemicalFormula": "V2ZnO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.880459062052039, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 157.3890398175115, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.365277282857142, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6539999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5714286785714285, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V4Zn2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -99.10712691, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18879.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1888", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1888" }, { "name": "ICSD", "value": "409849" }, { "name": "ICSD", "value": "43516" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1888" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium germanide (1/1)", "Tetrarubidium tetrahedro-tetragermanide" ], "chemicalFormula": "RbGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4807164911135198, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2413.7021791597213, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1994371043749994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0150000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.125e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43n", "name": "Space Group" }, { "scalars": 218, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rb32Ge32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -191.58346188, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1888.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18880", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18880" }, { "name": "ICSD", "value": "69118" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18880" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium vanadate - II" ], "chemicalFormula": "ErVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.539641606146665, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 143.31088971047225, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1919513941666664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0358132916666527, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7173, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.10013516, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18880.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18881", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18881" }, { "name": "ICSD", "value": "491" }, { "name": "ICSD", "value": "82276" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18881" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium chromium oxide (2/8/16)" ], "chemicalFormula": "KCr4O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.187325779729954, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 148.74205737035183, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.155551907692308, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0269038651281992, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0940000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6923077153846153, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K1Cr4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.48919077, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18881.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18882", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18882" }, { "name": "ICSD", "value": "307" }, { "name": "ICSD", "value": "628" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18882" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Oxovanadium(IV) tecto-diphospho(V)silicate", "Oxovanadium(IV) tecto-bis(phosphato(V))silicate" ], "chemicalFormula": "VSiP2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.831839967980533, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 668.4026315551008, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7635801811492677, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027651801730741, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7465, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07692302692307693, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/ncc", "name": "Space Group" }, { "scalars": 130, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "V4Si4P8O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -390.62865847, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18882.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18883", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18883" }, { "name": "ICSD", "value": "246953" }, { "name": "ICSD", "value": "246954" }, { "name": "ICSD", "value": "155476" }, { "name": "ICSD", "value": "155477" }, { "name": "ICSD", "value": "155478" }, { "name": "ICSD", "value": "155479" }, { "name": "ICSD", "value": "155480" }, { "name": "ICSD", "value": "95577" }, { "name": "ICSD", "value": "95578" }, { "name": "ICSD", "value": "95579" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18883" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium vanadate(III)" ], "chemicalFormula": "YVO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.304702575109099, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 235.20628536293486, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2818128202500008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5639000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y4V4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -171.89105807, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18883.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18884", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18884" }, { "name": "ICSD", "value": "62676" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18884" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasodium chromate(IV)" ], "chemicalFormula": "Na4CrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.69980108052598, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 255.8067574893508, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9168498844444448, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8877, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22222221666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.12309767, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18884.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18885", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18885" }, { "name": "ICSD", "value": "14192" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18885" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum chromium oxide disulfide" ], "chemicalFormula": "LaCrS2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.971829116325209, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 362.0860363069205, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3183259073749993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03371515600000041, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0976, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.599999955, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La4Cr4S8O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.2201282, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18885.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18888", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18888" }, { "name": "ICSD", "value": "71840" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18888" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium cadmium tungstate - alpha" ], "chemicalFormula": "Sr2CdWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.397199784858534, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 294.60856204850694, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.55411006775, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07823208249999958, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5122, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Cd2W2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.66180286, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18888.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18889", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18889" }, { "name": "ICSD", "value": "249417" }, { "name": "ICSD", "value": "417469" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18889" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisilver(I) vanadate(V) - alpha", "Trisilver tetraoxovanadate(V) - alpha" ], "chemicalFormula": "VAg3O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.886635428342407, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 247.41429676558172, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2571893843749997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9197000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V2Ag6O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.76284762, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18889.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18890", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18890" }, { "name": "ICSD", "value": "160809" }, { "name": "ICSD", "value": "160810" }, { "name": "ICSD", "value": "83442" }, { "name": "ICSD", "value": "166320" }, { "name": "ICSD", "value": "10227" }, { "name": "ICSD", "value": "10229" }, { "name": "ICSD", "value": "10228" }, { "name": "ICSD", "value": "158138" }, { "name": "ICSD", "value": "159547" }, { "name": "ICSD", "value": "246207" }, { "name": "ICSD", "value": "10230" }, { "name": "ICSD", "value": "10231" }, { "name": "ICSD", "value": "83437" }, { "name": "ICSD", "value": "83438" }, { "name": "ICSD", "value": "83439" }, { "name": "ICSD", "value": "83440" }, { "name": "ICSD", "value": "83441" }, { "name": "ICSD", "value": "10226" }, { "name": "ICSD", "value": "83443" }, { "name": "ICSD", "value": "83444" }, { "name": "ICSD", "value": "83445" }, { "name": "ICSD", "value": "83446" }, { "name": "ICSD", "value": "83447" }, { "name": "ICSD", "value": "83448" }, { "name": "ICSD", "value": "156538" }, { "name": "ICSD", "value": "156539" }, { "name": "ICSD", "value": "156540" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18890" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium iron catena-disilicate", "Hedenbergite", "Calcium iron(II) catena-disilicate", "Calcium iron catena-silicate" ], "chemicalFormula": "CaFe(SiO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.509617305990997, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.76278420625908, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.06752480725, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007615393749997423, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0854999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40000002500000004, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2Fe2Si4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -149.30427565, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18890.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18891", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18891" }, { "name": "ICSD", "value": "260348" }, { "name": "ICSD", "value": "416459" }, { "name": "ICSD", "value": "416460" }, { "name": "ICSD", "value": "260342" }, { "name": "ICSD", "value": "260343" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18891" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium vanadium oxide (1/6/11)", "Barium hexavanadate", "Barium undecaoxohexavanadate" ], "chemicalFormula": "BaV6O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.9681634225485976, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 413.7636757048378, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.620981942986112, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.035764261423613775, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5556421666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2V12O22", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -280.08919964, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18891.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18892", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18892" }, { "name": "ICSD", "value": "404249" }, { "name": "ICSD", "value": "418461" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18892" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium barium vanadate(V)" ], "chemicalFormula": "KBaVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.850848659959824, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 502.56135113745046, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7922151074999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.979, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Ba4V4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -187.59959419, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18892.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18893", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18893" }, { "name": "ICSD", "value": "24847" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18893" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dicalcium trimanganese(IV) oxide" ], "chemicalFormula": "Ca2Mn3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9463292850429266, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 156.93658846427633, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.424082302847533, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4426999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6923076615384616, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 197.0, 69.0, 75.0, 0.0, 3.0, 0.0 ], [ 69.0, 219.0, 88.0, 0.0, 9.0, 0.0 ], [ 75.0, 88.0, 228.0, 0.0, -6.0, 0.0 ], [ 0.0, 0.0, 0.0, 71.0, 0.0, 13.0 ], [ 3.0, 9.0, -6.0, 0.0, 53.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.0, 0.0, 36.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.1, -1.3, -1.5, 0.0, -0.3, 0.0 ], [ -1.3, 5.8, -1.8, 0.0, -1.1, 0.0 ], [ -1.5, -1.8, 5.6, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.0, 0.0, -5.4 ], [ -0.3, -1.1, 1.0, 0.0, 19.1, 0.0 ], [ 0.0, 0.0, 0.0, -5.4, 0.0, 29.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 123.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 122.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 123.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.56, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca2Mn3O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.8118735, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18893.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18894", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18894" }, { "name": "ICSD", "value": "246209" }, { "name": "ICSD", "value": "159546" }, { "name": "ICSD", "value": "82212" }, { "name": "ICSD", "value": "202245" }, { "name": "ICSD", "value": "82217" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18894" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium cobalt catena-disilicate", "Calcium cobalt(II) catena-disilicate", "Clinopyroxene", "Calcium cobalt silicate *" ], "chemicalFormula": "CaCo(SiO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6316557941299905, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 229.69788810589398, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.976990881249999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00896442925000418, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6563, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.300000035, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2Co2Si4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -146.50967996, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18894.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18895", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18895" }, { "name": "ICSD", "value": "4199" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18895" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium cobalt(III) oxide - beta" ], "chemicalFormula": "KCoO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4539986798039277, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 125.02631632092506, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4939472556249997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05053468875, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.99992515, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42d", "name": "Space Group" }, { "scalars": 122, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Co2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.55445401, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18895.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18896", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18896" }, { "name": "ICSD", "value": "50409" }, { "name": "ICSD", "value": "30578" }, { "name": "ICSD", "value": "16779" }, { "name": "ICSD", "value": "15028" }, { "name": "ICSD", "value": "40489" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18896" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hydrogen vanadium oxide (3.78/6/13)", "Vanadium oxide (12/26)", "Vanadium oxide (6/13)" ], "chemicalFormula": "V6O13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6958258977824237, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.77959504015507, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.402316606644737, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025790001315812106, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5151000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2105263, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "V6O13", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -145.05061831, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18896.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18897", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18897" }, { "name": "ICSD", "value": "14165" }, { "name": "ICSD", "value": "280886" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18897" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium vanadotellurate(IV)", "Sodium vanado(V)tellurate(IV)" ], "chemicalFormula": "NaVTeO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9795229900887015, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 469.89415532014664, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0651117104687495, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0152, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4V4Te4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -198.15239313, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18897.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18898", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18898" }, { "name": "ICSD", "value": "40469" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18898" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium nickel oxide (1/4/8)" ], "chemicalFormula": "Sr(NiO2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.412156636572182, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 169.5062513835686, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1187738753846157, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37180000000000035, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15384616153846153, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr1Ni4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.54646526, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18898.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18899", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18899" }, { "name": "ICSD", "value": "160727" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18899" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium manganese nickel oxide (1/0.5/0.5/3)" ], "chemicalFormula": "Nd2MnNiO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.003595601679594, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 236.2027029188427, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.734008466483931, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5317000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5000001000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd4Mn2Ni2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -146.72934023, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18899.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-189", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-189" }, { "name": "ICSD", "value": "85209" }, { "name": "ICSD", "value": "79231" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-189" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Ruthenium silicide (1/1)" ], "chemicalFormula": "SiRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.029694035189445, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 106.83731343751283, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.65174517125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22589999999999932, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 290.0, 162.0, 162.0, 0.0, 0.0, 0.0 ], [ 162.0, 290.0, 162.0, 0.0, 0.0, 0.0 ], [ 162.0, 162.0, 290.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 133.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 133.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 133.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.7, -2.0, -2.0, 0.0, 0.0, 0.0 ], [ -2.0, 5.7, -2.0, 0.0, 0.0, 0.0 ], [ -2.0, -2.0, 5.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 204.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 204.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 204.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.66, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 1.30269, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.30269, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1.30269 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.752108, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Si4Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.98285695, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-189.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1890", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1890" }, { "name": "ICSD", "value": "24280" }, { "name": "ICSD", "value": "614793" }, { "name": "ICSD", "value": "614808" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1890" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Molybdenum boride (1/1) - delta", "Molybdenum boride (1/1)", "Molydenum boride (1/1)" ], "chemicalFormula": "BMo", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.476289910974575, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.65178266314857, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.49233567708333403, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 548.0, 202.0, 189.0, 0.0, 0.0, 0.0 ], [ 202.0, 548.0, 189.0, 0.0, 0.0, 0.0 ], [ 189.0, 189.0, 548.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 208.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 208.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 235.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.3, -0.6, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, 2.3, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, -0.6, 2.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 4.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 311.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 200.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 311.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 199.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 311.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 201.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "B4Mo4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.10202407, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1890.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18900", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18900" }, { "name": "ICSD", "value": "76979" }, { "name": "ICSD", "value": "60412" }, { "name": "ICSD", "value": "56283" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18900" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium divanadium(III) oxide", "Magnesiocoulsonite" ], "chemicalFormula": "MgV2O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.0653502851490755, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 155.3669764533744, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.631408882857142, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09004893857142804, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5714286857142856, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg2V4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -103.47582434, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18900.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18901", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18901" }, { "name": "ICSD", "value": "414429" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18901" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver mercury vanadate" ], "chemicalFormula": "VAgHgO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.636389846242829, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 211.88257832512747, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.420288007142857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02719705726190469, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2167, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2", "name": "Space Group" }, { "scalars": 5, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "V2Ag2Hg2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.81228991, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18901.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18902", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18902" }, { "name": "ICSD", "value": "160721" }, { "name": "ICSD", "value": "15395" }, { "name": "ICSD", "value": "67236" }, { "name": "ICSD", "value": "157427" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18902" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilithium tungstate" ], "chemicalFormula": "Li2WO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.296790723869906, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 606.8653701576599, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3397862792857143, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015281587142852437, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.877, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li12W6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -274.42364628, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18902.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18903", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18903" }, { "name": "ICSD", "value": "71839" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18903" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium cadmium tungstate - beta" ], "chemicalFormula": "Sr2CdWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.462998202317819, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 145.8046073011666, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.55081536175, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08152678849999972, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5352, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Cd1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.79795437, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18903.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18904", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18904" }, { "name": "ICSD", "value": "26229" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18904" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium neodymium molybdenum(V) oxide" ], "chemicalFormula": "Ba2NdMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.24429759610987, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 162.43796180370154, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.98726739725, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017294791999997727, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Nd1Mo1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.22376623, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18904.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18905", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18905" }, { "name": "ICSD", "value": "633029" }, { "name": "ICSD", "value": "633031" }, { "name": "ICSD", "value": "31081" }, { "name": "ICSD", "value": "180972" }, { "name": "ICSD", "value": "60683" }, { "name": "ICSD", "value": "633036" }, { "name": "ICSD", "value": "180973" }, { "name": "ICSD", "value": "633038" }, { "name": "ICSD", "value": "53519" }, { "name": "ICSD", "value": "27856" }, { "name": "ICSD", "value": "180974" }, { "name": "ICSD", "value": "82233" }, { "name": "ICSD", "value": "82236" }, { "name": "ICSD", "value": "76639" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18905" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Wuestite", "Iron oxide - HT", "Ferrous oxide - HT", "Iron oxide - alpha", "Iron oxide" ], "chemicalFormula": "FeO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.931767413418053, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 20.112120746006813, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2552755556250004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4135059175000011, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.00259765, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 310.0, 115.0, 115.0, 0.0, 0.0, -0.0 ], [ 115.0, 310.0, 115.0, -0.0, 0.0, 0.0 ], [ 115.0, 115.0, 310.0, 0.0, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, 43.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 43.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, 43.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 4.0, -1.1, -1.1, -0.0, -0.0, 0.0 ], [ -1.1, 4.0, -1.1, 0.0, -0.0, -0.0 ], [ -1.1, -1.1, 4.0, -0.0, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 23.5, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 23.5, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, -0.0, 23.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.87, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.47181818, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18905.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18906", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18906" }, { "name": "ICSD", "value": "62159" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18906" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium orthophosphate - beta" ], "chemicalFormula": "CrPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7400378072008555, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 130.50413036024278, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5831665496825402, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018396106666664025, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8393000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5000000083333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr2P2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.92537533, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18906.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18907", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18907" }, { "name": "ICSD", "value": "95986" }, { "name": "ICSD", "value": "246124" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18907" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium pentaoxomangano(III)aluminate", "Dicalcium mangano(III)aluminate" ], "chemicalFormula": "Ca2MnAlO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.604812289271367, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 223.01907257205664, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0419527398432566, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007678476249999733, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.44444455000000005, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ima2", "name": "Space Group" }, { "scalars": 46, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca4Mn2Al2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.53532244, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18907.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18908", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18908" }, { "name": "ICSD", "value": "91792" }, { "name": "ICSD", "value": "155949" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18908" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium nickel tellurate", "Distrontium nickel tellurate(VI)" ], "chemicalFormula": "Sr2NiTeO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.911444818777719, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.5212099086184, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.26969501775, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1132000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20000005, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Ni1Te1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.21984255, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18908.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18909", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18909" }, { "name": "ICSD", "value": "411629" }, { "name": "ICSD", "value": "280167" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18909" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dinickel bis(phosphate(V))" ], "chemicalFormula": "BaNi2(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.568922550878325, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 161.60691199211232, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.460384077399268, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7407, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3076923076923077, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Ni2P2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.8143295, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18909.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1891", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1891" }, { "name": "ICSD", "value": "609392" }, { "name": "ICSD", "value": "609379" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1891" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminum samarium (4/1)" ], "chemicalFormula": "SmAl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.192168068437575, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 102.30844878708899, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26863397599999955, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0840229300000006, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm1Al4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.05326056, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1891.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18910", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18910" }, { "name": "ICSD", "value": "173000" }, { "name": "ICSD", "value": "173001" }, { "name": "ICSD", "value": "173002" }, { "name": "ICSD", "value": "172998" }, { "name": "ICSD", "value": "172999" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18910" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium nonaoxotetravanadate(IV)" ], "chemicalFormula": "BaV4O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.497721697342378, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 358.1843849389076, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6585624486607142, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015423881696433384, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0483000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857142535714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2V8O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -213.65764002, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18910.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18911", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18911" }, { "name": "ICSD", "value": "93021" }, { "name": "ICSD", "value": "80551" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18911" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium vanadium(III) diphosphate", "Lithium vanadium(III) diphosphate(V)" ], "chemicalFormula": "LiVP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.823206733169729, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 272.70819322019, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.745673472267315, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1256, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1818182, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2V2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.90008742, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18911.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18912", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18912" }, { "name": "ICSD", "value": "412972" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18912" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentasodium niccolate(I) sulfide" ], "chemicalFormula": "Na5NiSO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3005754450857854, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 171.5745261244903, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1949640390625003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13786478604166597, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4204999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11111130000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na5Ni1S1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.86294809, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18912.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18913", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18913" }, { "name": "ICSD", "value": "9457" }, { "name": "ICSD", "value": "159409" }, { "name": "ICSD", "value": "240951" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18913" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium bis(chromate(V))", "Tribarium dichromate(V)" ], "chemicalFormula": "Ba3Cr2O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.004712938712508, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 213.66551991874863, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6051945676923083, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013621987500005872, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15384615384615385, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba3Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.76493695, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18913.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18914", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18914" }, { "name": "ICSD", "value": "150842" }, { "name": "ICSD", "value": "16154" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18914" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium molybdate", "Dipotassium molybdate - hydrated" ], "chemicalFormula": "K2MoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9294614838246202, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 269.9684632855694, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2737247678571424, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3131, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.75623256, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18914.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18915", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18915" }, { "name": "ICSD", "value": "247495" }, { "name": "ICSD", "value": "247496" }, { "name": "ICSD", "value": "247497" }, { "name": "ICSD", "value": "247498" }, { "name": "ICSD", "value": "173773" }, { "name": "ICSD", "value": "246222" }, { "name": "ICSD", "value": "400625" }, { "name": "ICSD", "value": "99862" }, { "name": "ICSD", "value": "87422" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18915" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium cobalt phosphate(V)", "Unnamed_Olivine", "Lithium cobalt(II) phosphate(V)" ], "chemicalFormula": "LiCoPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6427390892194196, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 293.28513640614005, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4050066940136055, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02920808946428899, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4571, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4285714392857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Co4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -185.27242444, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18915.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18917", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18917" }, { "name": "ICSD", "value": "2478" }, { "name": "ICSD", "value": "1118" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18917" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "14-Sodium hexairon(III) oxide", "Tetradecasodium hexaferrate(III)" ], "chemicalFormula": "Na7Fe3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.97170441621962, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 510.1229059079129, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8038916674999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009671988333331605, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1599, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8333333527777778, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na14Fe6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -185.41995692, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18917.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18918", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18918" }, { "name": "ICSD", "value": "166210" }, { "name": "ICSD", "value": "166211" }, { "name": "ICSD", "value": "162234" }, { "name": "ICSD", "value": "162235" }, { "name": "ICSD", "value": "84540" }, { "name": "ICSD", "value": "166208" }, { "name": "ICSD", "value": "166209" }, { "name": "ICSD", "value": "156482" }, { "name": "ICSD", "value": "156483" }, { "name": "ICSD", "value": "166212" }, { "name": "ICSD", "value": "166213" }, { "name": "ICSD", "value": "166214" }, { "name": "ICSD", "value": "166215" }, { "name": "ICSD", "value": "166216" }, { "name": "ICSD", "value": "22348" }, { "name": "ICSD", "value": "162236" }, { "name": "ICSD", "value": "162678" }, { "name": "ICSD", "value": "162679" }, { "name": "ICSD", "value": "162680" }, { "name": "ICSD", "value": "162681" }, { "name": "ICSD", "value": "162682" }, { "name": "ICSD", "value": "162683" }, { "name": "ICSD", "value": "87933" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18918" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sanmartinite", "Zinc tungstate" ], "chemicalFormula": "ZnWO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.493223084613008, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 138.834294748021, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.057465394166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2609000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 267.0, 108.0, 107.0, 0.0, -9.0, 0.0 ], [ 108.0, 198.0, 100.0, 0.0, -16.0, 0.0 ], [ 107.0, 100.0, 209.0, 0.0, -13.0, 0.0 ], [ 0.0, 0.0, 0.0, 32.0, 0.0, -6.0 ], [ -9.0, -16.0, -13.0, 0.0, 62.0, 0.0 ], [ 0.0, 0.0, 0.0, -6.0, 0.0, 70.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.2, -2.0, -1.7, 0.0, -0.1, 0.0 ], [ -2.0, 7.5, -2.5, 0.0, 1.1, 0.0 ], [ -1.7, -2.5, 6.9, 0.0, 0.6, 0.0 ], [ 0.0, 0.0, 0.0, 31.9, 0.0, 2.7 ], [ -0.1, 1.1, 0.6, 0.0, 16.6, 0.0 ], [ 0.0, 0.0, 0.0, 2.7, 0.0, 14.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 139.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 145.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.56, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zn2W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.3160383, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18918.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18919", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18919" }, { "name": "ICSD", "value": "31917" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18919" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Palladium cobalt oxide" ], "chemicalFormula": "CoPdO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.752247176654295, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 42.27299018810832, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1067468468749997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 180.0, 103.0, 110.0, 16.0, 0.0, 0.0 ], [ 103.0, 180.0, 110.0, -16.0, -0.0, 0.0 ], [ 110.0, 110.0, 492.0, 0.0, -0.0, 0.0 ], [ 16.0, -16.0, 0.0, 20.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, 20.0, 16.0 ], [ 0.0, 0.0, 0.0, -0.0, 16.0, 39.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.5, -7.2, -1.0, -14.7, -0.0, -0.0 ], [ -7.2, 11.5, -1.0, 14.7, 0.0, -0.0 ], [ -1.0, -1.0, 2.5, 0.0, 0.0, 0.0 ], [ -14.7, 14.7, 0.0, 73.2, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, -0.0, 73.2, -29.4 ], [ -0.0, -0.0, 0.0, 0.0, -29.4, 37.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 139.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 167.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 6.95, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co1Pd1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.30227114, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18919.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1892", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1892" }, { "name": "ICSD", "value": "414328" }, { "name": "ICSD", "value": "409851" }, { "name": "ICSD", "value": "411436" }, { "name": "ICSD", "value": "67510" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1892" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium hydride nitride", "Dibarium mononitride", "Dibarium nitride" ], "chemicalFormula": "Ba2N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.403707120664607, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 108.84745832978192, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.523370240793333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05479999999999974, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9333333333333335e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba2N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.37617871, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1892.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18921", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18921" }, { "name": "ICSD", "value": "6152" }, { "name": "ICSD", "value": "96428" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18921" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium dioxocobaltate", "Sodium cobalt(III) oxide" ], "chemicalFormula": "NaCoO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.880357453293518, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 38.761817212438984, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.601393018125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1096000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 30.0, 270.0, 55.0, -62.0, 0.0, 0.0 ], [ 270.0, 30.0, 55.0, 62.0, 0.0, 0.0 ], [ 55.0, 55.0, 189.0, -0.0, 0.0, -0.0 ], [ -62.0, 62.0, -0.0, 35.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, -0.0, 35.0, -62.0 ], [ 0.0, 0.0, -0.0, -0.0, -62.0, -120.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 0.8, 2.9, -1.1, -3.9, -0.0, 0.0 ], [ 2.9, 0.8, -1.1, 3.9, 0.0, -0.0 ], [ -1.1, -1.1, 5.9, 0.0, -0.0, -0.0 ], [ -3.9, 3.9, 0.0, 14.9, -0.0, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, 14.9, -7.7 ], [ 0.0, -0.0, -0.0, -0.0, -7.7, -4.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 145.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": -19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -5.64, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na1Co1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.42096671, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18921.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18922", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18922" }, { "name": "ICSD", "value": "16956" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18922" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese oxide (5/8)" ], "chemicalFormula": "Mn5O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.631923119877194, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.36224518978094, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9698364432074271, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006850128846137338, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5297999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.461538523076923, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 225.0, 74.0, 84.0, 0.0, -15.0, 0.0 ], [ 74.0, 257.0, 96.0, 0.0, 1.0, 0.0 ], [ 84.0, 96.0, 256.0, 0.0, -13.0, 0.0 ], [ 0.0, 0.0, 0.0, 79.0, 0.0, 8.0 ], [ -15.0, 1.0, -13.0, 0.0, 29.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.0, 0.0, 29.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 5.4, -1.1, -1.3, 0.0, 2.4, 0.0 ], [ -1.1, 4.8, -1.5, 0.0, -1.4, 0.0 ], [ -1.3, -1.5, 5.0, 0.0, 1.6, 0.0 ], [ 0.0, 0.0, 0.0, 12.9, 0.0, -3.4 ], [ 2.4, -1.4, 1.6, 0.0, 36.7, 0.0 ], [ 0.0, 0.0, 0.0, -3.4, 0.0, 35.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 136.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 134.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 139.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.61, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn5O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.8662771, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18922.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18924", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18924" }, { "name": "ICSD", "value": "74434" }, { "name": "ICSD", "value": "249014" }, { "name": "ICSD", "value": "249015" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18924" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium diiron(III) oxide" ], "chemicalFormula": "Sr3(FeO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.929984568650226, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 158.49149230711734, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6191917470454538, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5069999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9090908909090909, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr3Fe2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.71846534, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18924.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18925", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18925" }, { "name": "ICSD", "value": "62688" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18925" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexalithium cobaltate" ], "chemicalFormula": "Li6CoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.684651489407443, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 203.59154599337435, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9582997281818182, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27272722727272725, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/nmc", "name": "Space Group" }, { "scalars": 137, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li12Co2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.32690546, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18925.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18926", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18926" }, { "name": "ICSD", "value": "91141" }, { "name": "ICSD", "value": "91142" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18926" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum nickel oxide (3/2/7)" ], "chemicalFormula": "La3Ni2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.905567016945398, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 310.7268527817841, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7463198034374994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022911300000000523, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2499999791666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La6Ni4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.18418448, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18926.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18927", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18927" }, { "name": "ICSD", "value": "71964" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18927" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium nickel oxide (3/1/1)" ], "chemicalFormula": "Zr3NiO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.1519693130376, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 161.7661608396053, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9073493702500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.47946392519999925, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr6Ni2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.0598197, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18927.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18928", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18928" }, { "name": "ICSD", "value": "26376" }, { "name": "ICSD", "value": "88026" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18928" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese silicate - alpha", "Dimanganese silicate", "Tephroite" ], "chemicalFormula": "Mn2SiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9592444913413916, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 338.81322174677194, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.60812162388266, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3412999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4285715714285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn8Si4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -222.28867811, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18928.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18929", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18929" }, { "name": "ICSD", "value": "23481" }, { "name": "ICSD", "value": "80938" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18929" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium catena-divanadate", "Barium divanadate" ], "chemicalFormula": "BaV2O6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7057155590786848, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 450.6200744992005, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7072140486111116, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8550999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C222", "name": "Space Group" }, { "scalars": 21, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba3V6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -199.44796539, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18929.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18932", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18932" }, { "name": "ICSD", "value": "200520" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18932" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium praseodymium bis(tungstate)" ], "chemicalFormula": "LiPr(WO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.492309270954867, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 329.1883842617992, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6437843012499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6337, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Pr2W4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.98959529, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18932.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18933", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18933" }, { "name": "ICSD", "value": "1045" }, { "name": "ICSD", "value": "10479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18933" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilithium tungstate", "Dilithium tungstate - II" ], "chemicalFormula": "Li2WO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.47363475148952, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 635.1838979687664, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3500955426785706, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00497232374999701, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3259, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li16W8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -366.47551379, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18933.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18934", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18934" }, { "name": "ICSD", "value": "88643" }, { "name": "ICSD", "value": "88639" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18934" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium vanadium(IV) vanadium oxide - epsilon" ], "chemicalFormula": "LiV2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1983323325466317, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 196.06756709518368, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.38332832390625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08159327437494568, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0019000000000000128, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12499998125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li2V4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.86635009, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18934.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18935", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18935" }, { "name": "ICSD", "value": "200773" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18935" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium oxovanadium(IV) diphosphate" ], "chemicalFormula": "K2V(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.699048058862629, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 392.61703803823826, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6890325304761906, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007436102307587511, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6958, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07692310384615385, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4bm", "name": "Space Group" }, { "scalars": 100, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4V2P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.45444782, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18935.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18936", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18936" }, { "name": "ICSD", "value": "83507" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18936" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium triiron(III) tetrakis(borate)" ], "chemicalFormula": "NdFe3(BO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.339151507035689, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 209.3353282897109, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.660690593333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3192999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.750000005, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R32", "name": "Space Group" }, { "scalars": 155, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd1Fe3B4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -152.67762159, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18936.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18937", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18937" }, { "name": "ICSD", "value": "1872" }, { "name": "ICSD", "value": "95760" }, { "name": "ICSD", "value": "97442" }, { "name": "ICSD", "value": "655262" }, { "name": "ICSD", "value": "1473" }, { "name": "ICSD", "value": "64796" }, { "name": "ICSD", "value": "64786" }, { "name": "ICSD", "value": "1869" }, { "name": "ICSD", "value": "1870" }, { "name": "ICSD", "value": "1871" }, { "name": "ICSD", "value": "94768" }, { "name": "ICSD", "value": "95761" }, { "name": "ICSD", "value": "201106" }, { "name": "ICSD", "value": "201107" }, { "name": "ICSD", "value": "201108" }, { "name": "ICSD", "value": "201109" }, { "name": "ICSD", "value": "25780" }, { "name": "ICSD", "value": "1874" }, { "name": "ICSD", "value": "1873" }, { "name": "ICSD", "value": "647605" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18937" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Vanadium(III) oxide", "Divanadium(III) oxide", "Vanadium(III) oxide - HT", "Karelianite", "Divanadium(III) oxide - LT" ], "chemicalFormula": "V2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.643588735727567, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 107.19449128269518, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5225095997500007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011643768249998132, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.47609999999999975, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 308.0, 162.0, 143.0, 8.0, 0.0, 0.0 ], [ 162.0, 308.0, 143.0, -8.0, -0.0, 0.0 ], [ 143.0, 143.0, 308.0, -0.0, -0.0, 0.0 ], [ 8.0, -8.0, -0.0, 86.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, 86.0, 8.0 ], [ 0.0, 0.0, 0.0, -0.0, 8.0, 73.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 4.9, -2.0, -1.4, -0.6, 0.0, -0.0 ], [ -2.0, 4.9, -1.4, 0.6, 0.0, -0.0 ], [ -1.4, -1.4, 4.5, 0.0, 0.0, 0.0 ], [ -0.6, 0.6, 0.0, 11.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 11.8, -1.2 ], [ -0.0, -0.0, 0.0, 0.0, -1.2, 13.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 202.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 202.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 202.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V4O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.20753007, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18937.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18938", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18938" }, { "name": "ICSD", "value": "280608" }, { "name": "ICSD", "value": "421983" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18938" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium molybdate(VI)", "Dithallium molybdate" ], "chemicalFormula": "Tl2MoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.329112775727485, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 298.41637907222196, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.720656416428572, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4611, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2", "name": "Space Group" }, { "scalars": 5, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl4Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.0845426, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18938.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18939", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18939" }, { "name": "ICSD", "value": "30854" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18939" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium tetracarbonylcobaltate(-I)" ], "chemicalFormula": "LiCo(CO)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6536117254543579, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 178.65990248120457, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9907966674999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39604957183333056, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0429, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43m", "name": "Space Group" }, { "scalars": 215, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li1Co1C4O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.88773882, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18939.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1894", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1894" }, { "name": "ICSD", "value": "619088" }, { "name": "ICSD", "value": "165099" }, { "name": "ICSD", "value": "246149" }, { "name": "ICSD", "value": "260166" }, { "name": "ICSD", "value": "246151" }, { "name": "ICSD", "value": "260168" }, { "name": "ICSD", "value": "260171" }, { "name": "ICSD", "value": "619090" }, { "name": "ICSD", "value": "15406" }, { "name": "ICSD", "value": "246150" }, { "name": "ICSD", "value": "162416" }, { "name": "ICSD", "value": "22258" }, { "name": "ICSD", "value": "619091" }, { "name": "ICSD", "value": "43380" }, { "name": "ICSD", "value": "167895" }, { "name": "ICSD", "value": "619096" }, { "name": "ICSD", "value": "169401" }, { "name": "ICSD", "value": "77566" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1894" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tungsten carbide", "Unnamed", "Tungsten carbide (1/1)", "Tungsten carbide (1/1) - h", "Tungsten carbide - h" ], "chemicalFormula": "WC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.350361253983342, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 21.186322893261053, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.12257562437499914, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6m2", "name": "Space Group" }, { "scalars": 187, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 699.0, 227.0, 174.0, 0.0, 0.0, 0.0 ], [ 227.0, 699.0, 174.0, 0.0, 0.0, 0.0 ], [ 174.0, 174.0, 938.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 294.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 294.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 236.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1.6, -0.5, -0.2, 0.0, 0.0, -0.0 ], [ -0.5, 1.6, -0.2, 0.0, 0.0, -0.0 ], [ -0.2, -0.2, 1.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 3.4, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 3.4, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 4.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 385.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 279.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 383.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 276.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 387.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 282.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "W1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.42973242, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1894.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18940", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18940" }, { "name": "ICSD", "value": "157024" }, { "name": "ICSD", "value": "157025" }, { "name": "ICSD", "value": "157026" }, { "name": "ICSD", "value": "155273" }, { "name": "ICSD", "value": "155274" }, { "name": "ICSD", "value": "98191" }, { "name": "ICSD", "value": "155732" }, { "name": "ICSD", "value": "157020" }, { "name": "ICSD", "value": "157021" }, { "name": "ICSD", "value": "157022" }, { "name": "ICSD", "value": "157023" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18940" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium nickel molybdenum(VI) oxide", "Distrontium nickel molybdate", "Distrontium niccolomolybdate", "Distrontium nickel molybdenum oxide - LT", "Distrontium nickel molybdate - LT" ], "chemicalFormula": "Sr2NiMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.578945205569156, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 126.75754145650208, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.46847613475, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3104, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20000005999999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Ni1Mo1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.39654666, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18940.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18941", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18941" }, { "name": "ICSD", "value": "10156" }, { "name": "ICSD", "value": "8132" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18941" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicobalt oxosilicate - beta", "Cobalt silicate - beta" ], "chemicalFormula": "Co2SiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.921032726163111, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 283.37897265798, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.136403492499999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03650367892857265, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3970000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8571428678571429, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co8Si4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -191.14113497, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18941.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18942", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18942" }, { "name": "ICSD", "value": "160944" }, { "name": "ICSD", "value": "39762" }, { "name": "ICSD", "value": "160942" }, { "name": "ICSD", "value": "160943" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18942" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Oxovanadium(IV) bis(phosphate(V)) - alpha", "Oxovanadium(IV) bis(catena-phosphate(V))" ], "chemicalFormula": "VP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.826362096346173, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 264.24781416152786, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6015763949940465, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04163117550002582, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7488, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10000000499999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -147.70908777, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18942.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18943", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18943" }, { "name": "ICSD", "value": "15760" }, { "name": "ICSD", "value": "30660" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18943" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel barium oxide", "Barium nickel dioxide" ], "chemicalFormula": "BaNiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.8354140244662815, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 129.77134261520163, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8022232368750002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08167262874999981, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3034, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Ni2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.43060575, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18943.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18944", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18944" }, { "name": "ICSD", "value": "74417" }, { "name": "ICSD", "value": "417143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18944" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentasodium yttrium tetrakis(tungstate(VI))", "Pentasodium yttrium tetrakis(tungstate)" ], "chemicalFormula": "Na5Y(WO4)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.103497267761864, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 777.7743288653272, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4086973449999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0060156988461539385, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7451, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na10Y2W8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -355.64568845, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18944.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18946", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18946" }, { "name": "ICSD", "value": "419132" }, { "name": "ICSD", "value": "45060" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18946" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Vanadium(III) borate" ], "chemicalFormula": "VBO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.875868822187245, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 94.04100980597653, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7325349150833347, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8227000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40000001999999996, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 360.0, 149.0, 111.0, 19.0, 0.0, 0.0 ], [ 149.0, 360.0, 111.0, -19.0, 0.0, 0.0 ], [ 111.0, 111.0, 229.0, 0.0, 0.0, 0.0 ], [ 19.0, -19.0, 0.0, 80.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 80.0, 19.0 ], [ 0.0, 0.0, 0.0, 0.0, 19.0, 106.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.7, -1.2, -1.2, -1.2, 0.0, 0.0 ], [ -1.2, 3.7, -1.2, 1.2, 0.0, 0.0 ], [ -1.2, -1.2, 5.5, -0.0, 0.0, 0.0 ], [ -1.2, 1.2, -0.0, 13.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.1, -2.4 ], [ 0.0, 0.0, 0.0, 0.0, -2.4, 9.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 182.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 176.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 188.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V2B2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.87333313, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18946.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18949", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18949" }, { "name": "ICSD", "value": "82161" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18949" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron(III) vanadate - II" ], "chemicalFormula": "VFeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7697465835052375, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 150.45767075104618, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1584274991666654, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014605323333332976, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8222999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8333333583333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 139.0, 41.0, 61.0, 0.0, 0.0, 0.0 ], [ 41.0, 127.0, 77.0, 0.0, 0.0, 0.0 ], [ 61.0, 77.0, 224.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 46.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 48.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 61.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.4, -1.6, -1.7, 0.0, 0.0, 0.0 ], [ -1.6, 10.3, -3.1, 0.0, 0.0, 0.0 ], [ -1.7, -3.1, 6.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 21.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 90.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 94.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V2Fe2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.01459492, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18949.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1895", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1895" }, { "name": "ICSD", "value": "647491" }, { "name": "ICSD", "value": "647483" }, { "name": "ICSD", "value": "647482" }, { "name": "ICSD", "value": "61635" }, { "name": "ICSD", "value": "76023" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1895" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tantalum oxide (1/1) - gamma", "Tantalum oxide", "Tantalum(II) oxide" ], "chemicalFormula": "TaO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.286167333379302, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 22.89197768676324, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.244478340625001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.104405643999991, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.85e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ta1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.57562954, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1895.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18950", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18950" }, { "name": "ICSD", "value": "15174" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18950" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium calcium tetrairon(III) oxide" ], "chemicalFormula": "BaCa(FeO2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.245486734576946, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 206.82201067851443, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2581359314285714, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025237888035686495, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7786000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4285712857142858, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31m", "name": "Space Group" }, { "scalars": 162, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Ca1Fe4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.317421, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18950.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18951", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18951" }, { "name": "ICSD", "value": "97766" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18951" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium iron phosphate(V) - beta'" ], "chemicalFormula": "LiFePO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5681594514619035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 880.9995514117229, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5363068210374164, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015052108333331482, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5132999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5714285821428572, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li12Fe12P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -572.74998701, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18951.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18952", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18952" }, { "name": "ICSD", "value": "62168" }, { "name": "ICSD", "value": "103352" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18952" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium manganese oxide (2/1/3.5)" ], "chemicalFormula": "Ca4Mn2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.728345260768675, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 340.4358662820516, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8170177398791245, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03918319365384537, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2850000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6153846153846154, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca8Mn4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.41139297, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18952.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18953", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18953" }, { "name": "ICSD", "value": "75418" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18953" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Sodium vanadium dioxide difluoride" ], "chemicalFormula": "NaV(OF)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9596754293202077, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 161.5016136411026, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7181861566466665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3785, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 1.0, 0.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.00616, 0.0, -0.04933 ], [ 0.01303, 3.02301, 0.62821, 0.0, 0.10339, 0.0 ], [ 0.0, 0.0, 0.0, 0.07011, 0.0, -0.00585 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 3.02301, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Na2V2O4F4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.65058584, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18953.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18954", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18954" }, { "name": "ICSD", "value": "79483" }, { "name": "ICSD", "value": "79253" }, { "name": "ICSD", "value": "50694" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18954" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium manganese(III) oxide", "Scandium manganate(III)", "Scandium manganate (III)" ], "chemicalFormula": "ScMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.269189180133705, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 345.1437813324328, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9978352452178627, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008403905499999809, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7999998966666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3cm", "name": "Space Group" }, { "scalars": 185, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc6Mn6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -248.98729212, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18954.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18956", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18956" }, { "name": "ICSD", "value": "93787" }, { "name": "ICSD", "value": "26980" }, { "name": "ICSD", "value": "90462" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18956" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium chromate(V)", "Samarium(II) chromate" ], "chemicalFormula": "SmCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.116507664414956, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.88772522651195, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7698120950000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2479, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.166666675, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm2Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.79096637, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18956.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18957", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18957" }, { "name": "ICSD", "value": "155330" }, { "name": "ICSD", "value": "21028" }, { "name": "ICSD", "value": "16270" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18957" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium manganate(III) - alpha", "Sodium manganese(III) oxide" ], "chemicalFormula": "NaMnO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.0144308044158015, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 45.47031207136676, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0334207424598274, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2563999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.999999975, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na1Mn1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.39150704, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18957.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18958", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18958" }, { "name": "ICSD", "value": "36400" }, { "name": "ICSD", "value": "16212" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18958" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dioxouranium(VI) molybdate", "Uranyl molybdate" ], "chemicalFormula": "UMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.990609931973824, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 572.254006357454, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8286727528124995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1682, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Mo4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -266.6178236, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18958.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18959", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18959" }, { "name": "ICSD", "value": "109310" }, { "name": "ICSD", "value": "109343" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18959" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron diyttrium diberyllium disilicon oxide", "Iron diyttrium diberyllodisilicate", "Gadolinite-(Y)", "Gadolinite-(Ni,Yb)" ], "chemicalFormula": "Y2Be2Fe(SiO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.264470644113015, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 364.348432967226, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3422689548529405, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9209, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2352941470588235, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Y4Be4Fe2Si4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -272.25076602, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18959.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18960", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18960" }, { "name": "ICSD", "value": "78080" }, { "name": "ICSD", "value": "84235" }, { "name": "ICSD", "value": "16300" }, { "name": "ICSD", "value": "167091" }, { "name": "ICSD", "value": "167092" }, { "name": "ICSD", "value": "15671" }, { "name": "ICSD", "value": "40122" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18960" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Wakefieldite-(Er)", "Erbium vanadate" ], "chemicalFormula": "ErVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.791543906588688, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 161.82245564922727, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2277646858333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9661, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.52989466, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18960.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18961", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18961" }, { "name": "ICSD", "value": "85141" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18961" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium chromate(III)" ], "chemicalFormula": "ScCrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.617753733272987, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 208.49571678011537, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.132850575249999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03452396537500846, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4812000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.599999885, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc4Cr4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.28005573, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18961.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18962", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18962" }, { "name": "ICSD", "value": "72815" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18962" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium calcium molybdate - beta" ], "chemicalFormula": "Sr2CaMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.640427074040138, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 145.73266019666642, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8966893547500008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07283942949999833, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2555, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Ca1Mo1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.06424278, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18962.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18963", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18963" }, { "name": "ICSD", "value": "32011" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18963" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium manganese arsenide oxide (2/3/2/2)" ], "chemicalFormula": "Ba2Mn3(AsO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.354905914541949, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 192.66625364556296, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4052096977242141, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002331258888888854, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6564338555555556, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Mn3As2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.71860002, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18963.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18964", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18964" }, { "name": "ICSD", "value": "74558" }, { "name": "ICSD", "value": "74559" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18964" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium sodium bis(chromate) - LT" ], "chemicalFormula": "K3NaCr2O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.633769862570081, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 469.42010311973473, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.075624162142858, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0493, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.75e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K6Na2Cr4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.57055023, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18964.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18965", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18965" }, { "name": "ICSD", "value": "173504" }, { "name": "ICSD", "value": "922" }, { "name": "ICSD", "value": "26586" }, { "name": "ICSD", "value": "88670" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18965" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Perovskite", "Barium cobaltate(IV)", "Barium cobalt(IV) oxide" ], "chemicalFormula": "BaCoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.982898999071216, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 135.58663508825978, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.07012614875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19999998000000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 154.0, 58.0, 30.0, 0.0, 0.0, 0.0 ], [ 58.0, 154.0, 30.0, 0.0, -0.0, 0.0 ], [ 30.0, 30.0, 236.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 8.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 48.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.7, -2.8, -0.6, -0.0, -0.0, 0.0 ], [ -2.8, 7.7, -0.6, 0.0, 0.0, -0.0 ], [ -0.6, -0.6, 4.4, 0.0, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, 125.4, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 0.0, 125.4, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, -0.0, 20.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 7.51, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba2Co2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.42642593, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18965.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18966", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18966" }, { "name": "ICSD", "value": "2786" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18966" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Silver ferrate(III)" ], "chemicalFormula": "FeAgO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.288904332781453, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.35262745617783, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3484617118750002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00015455124999963488, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1656999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2500001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 202.0, 69.0, 79.0, 0.0, 0.0, 0.0 ], [ 69.0, 202.0, 79.0, 0.0, 0.0, 0.0 ], [ 79.0, 79.0, 366.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 66.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.9, -1.7, -0.9, 0.0, 0.0, -0.0 ], [ -1.7, 5.9, -0.9, 0.0, 0.0, -0.0 ], [ -0.9, -0.9, 3.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 70.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 70.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 15.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 126.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 136.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 4.99, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe2Ag2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.84017395, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18966.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18967", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18967" }, { "name": "ICSD", "value": "97028" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18967" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium cobaltomolybdate(VI)" ], "chemicalFormula": "Ba2CoMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.377659923758499, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 136.8295572096085, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.44715934425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.035908265166665565, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Co1Mo1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.29199539, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18967.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18968", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18968" }, { "name": "ICSD", "value": "161649" }, { "name": "ICSD", "value": "161306" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18968" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dilithium iron silicate" ], "chemicalFormula": "Li2FeSiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.122612011698074, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.0943670582934, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.625643571875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0005566096875000426, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1235999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5000000375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmn2_1", "name": "Space Group" }, { "scalars": 31, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 130.0, 66.0, 42.0, 0.0, 0.0, 0.0 ], [ 66.0, 215.0, 64.0, 0.0, 0.0, 0.0 ], [ 42.0, 64.0, 138.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 45.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 35.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 43.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.5, -2.4, -1.8, 0.0, 0.0, 0.0 ], [ -2.4, 6.0, -2.1, 0.0, 0.0, 0.0 ], [ -1.8, -2.1, 8.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 23.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li4Fe2Si2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -105.8184141, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18968.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18969", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18969" }, { "name": "ICSD", "value": "169792" }, { "name": "ICSD", "value": "169793" }, { "name": "ICSD", "value": "169794" }, { "name": "ICSD", "value": "169795" }, { "name": "ICSD", "value": "169796" }, { "name": "ICSD", "value": "169797" }, { "name": "ICSD", "value": "100678" }, { "name": "ICSD", "value": "169798" }, { "name": "ICSD", "value": "169789" }, { "name": "ICSD", "value": "169790" }, { "name": "ICSD", "value": "169791" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18969" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Siderite", "Iron carbonate" ], "chemicalFormula": "FeCO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8145258438279233, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 100.86701098692062, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6763258984999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07463055512500105, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.79999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 157.0, 162.0, 72.0, 17.0, 0.0, 0.0 ], [ 162.0, 157.0, 72.0, -17.0, 0.0, 0.0 ], [ 72.0, 72.0, 126.0, 0.0, 0.0, 0.0 ], [ 17.0, -17.0, 0.0, 37.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 37.0, 17.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.0, -2.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -22.1, 26.4, -2.4, 22.7, -0.0, -0.0 ], [ 26.4, -22.1, -2.4, -22.7, 0.0, 0.0 ], [ -2.4, -2.4, 10.7, 0.0, 0.0, 0.0 ], [ 22.7, -22.7, 0.0, 5.7, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 5.7, 45.5 ], [ -0.0, 0.0, 0.0, 0.0, 45.5, -97.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.52, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -8.62, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe2C2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.06969196, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18969.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1897", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1897" }, { "name": "ICSD", "value": "649904" }, { "name": "ICSD", "value": "105860" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1897" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium rhodium (1/2)" ], "chemicalFormula": "PuRh2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.700554938124283, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 101.61911244001453, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0839598793750002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2434627256666655, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0018594166666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu2Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.55678871, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1897.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18971", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18971" }, { "name": "ICSD", "value": "35337" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18971" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese platinum diplatinum(IV) oxide" ], "chemicalFormula": "Mn(PtO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.286434133062533, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 118.84256771798981, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2043920439839304, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2408999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.50000004, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 317.0, 147.0, 117.0, 0.0, 0.0, 0.0 ], [ 147.0, 318.0, 133.0, 0.0, 0.0, 0.0 ], [ 117.0, 133.0, 291.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 37.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 58.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 103.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.2, -1.5, -1.0, 0.0, 0.0, 0.0 ], [ -1.5, 4.4, -1.4, 0.0, 0.0, 0.0 ], [ -1.0, -1.4, 4.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 26.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 190.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 190.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 191.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.75, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn1Pt3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.08637764, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18971.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18972", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18972" }, { "name": "ICSD", "value": "69000" }, { "name": "ICSD", "value": "71450" }, { "name": "ICSD", "value": "72219" }, { "name": "ICSD", "value": "69012" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18972" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Distrontium vanadate(IV)", "Distrontium vanadium(IV) oxide" ], "chemicalFormula": "Sr2VO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.0606293187640965, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 95.21615974205143, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9761620692857136, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025654814821429284, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14285715714285716, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 290.0, 49.0, 74.0, -0.0, 0.0, 0.0 ], [ 49.0, 290.0, 74.0, 0.0, 0.0, 0.0 ], [ 74.0, 74.0, 206.0, -0.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 60.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 60.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 60.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.8, -0.3, -1.3, 0.0, 0.0, 0.0 ], [ -0.3, 3.8, -1.3, -0.0, 0.0, 0.0 ], [ -1.3, -1.3, 5.8, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 16.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.8, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 16.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr2V1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.52975134, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18972.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18973", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18973" }, { "name": "ICSD", "value": "71537" }, { "name": "ICSD", "value": "169715" }, { "name": "ICSD", "value": "49916" }, { "name": "ICSD", "value": "169716" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18973" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt diselenate(IV)" ], "chemicalFormula": "CoSe2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.371279295349722, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 451.06365363415006, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2988288813671875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3763, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.375000040625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co4Se8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -175.08756013, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18973.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18974", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18974" }, { "name": "ICSD", "value": "24876" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18974" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium nickel(III) oxide" ], "chemicalFormula": "HoNiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.303066810150444, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.2877951098051, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.417381071250001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19999996, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho4Ni4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -131.91993825, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18974.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18975", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18975" }, { "name": "ICSD", "value": "161370" }, { "name": "ICSD", "value": "155419" }, { "name": "ICSD", "value": "250102" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18975" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium strontium tetrakis(vanadate)" ], "chemicalFormula": "Na2SrV4O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9811156212078194, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 589.7256168673083, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.552891181052632, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0362, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nbm", "name": "Space Group" }, { "scalars": 125, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Sr2V8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -266.39289453, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18975.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18977", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18977" }, { "name": "ICSD", "value": "24985" }, { "name": "ICSD", "value": "245599" }, { "name": "ICSD", "value": "60499" }, { "name": "ICSD", "value": "76436" }, { "name": "ICSD", "value": "246111" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18977" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium calcium hexaoxotungstate", "Dibarium calcium tungstate", "Perovskite, double" ], "chemicalFormula": "Ba2CaWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.376281165318363, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 154.84009311992142, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.036412162749999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0029936290000005528, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1774999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Ca1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.22395264, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18977.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18978", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18978" }, { "name": "ICSD", "value": "26560" }, { "name": "ICSD", "value": "26561" }, { "name": "ICSD", "value": "50794" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18978" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium tetraoxomanganate(IV) - beta", "Distrontium manganate(IV) - beta", "Distrontium manganate(IV)" ], "chemicalFormula": "Sr2MnO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.197339615140625, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 93.98849109450816, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7073474796199, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006333909107143931, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023700000000000276, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4285715857142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2Mn1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.73079757, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18978.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18979", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18979" }, { "name": "ICSD", "value": "160563" }, { "name": "ICSD", "value": "160564" }, { "name": "ICSD", "value": "160565" }, { "name": "ICSD", "value": "160566" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18979" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium triiron(III) tetrakis(borate) - LT" ], "chemicalFormula": "TbFe3(BO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.556076626809055, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 614.1599817931675, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6684234134166664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0009657299687511056, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3316, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7499999966666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3_121", "name": "Space Group" }, { "scalars": 152, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tb3Fe9B12O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -458.07646644, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18979.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1898", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1898" }, { "name": "ICSD", "value": "25664" }, { "name": "ICSD", "value": "31642" }, { "name": "ICSD", "value": "622204" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1898" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cerium silicide (1/2)", "Cerium silicon (1/2)" ], "chemicalFormula": "CeSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.477246816168439, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.01680319541894, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6535769950000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11551953333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 134.0, 58.0, 72.0, 0.0, 0.0, 0.0 ], [ 58.0, 134.0, 72.0, 0.0, 0.0, 0.0 ], [ 72.0, 72.0, 161.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 47.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 47.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 75.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.5, -2.7, -3.5, 0.0, 0.0, 0.0 ], [ -2.7, 10.5, -3.5, 0.0, 0.0, 0.0 ], [ -3.5, -3.5, 9.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 21.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 21.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ce2Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.50353305, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1898.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18981", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18981" }, { "name": "ICSD", "value": "36459" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18981" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium calcium tungstate - beta" ], "chemicalFormula": "Sr2CaWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.59838390368048, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.86794747388757, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.98597998475, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04705122449999255, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2261999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Ca1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.2339486, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18981.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18982", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18982" }, { "name": "ICSD", "value": "80285" }, { "name": "ICSD", "value": "80286" }, { "name": "ICSD", "value": "80287" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18982" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium nickel iridate(IV)" ], "chemicalFormula": "Sr3NiIrO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.627584563624891, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 305.55370343847363, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.24514618159091, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007593115454538335, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2727272727272727, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr6Ni2Ir2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -135.255196, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18982.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18983", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18983" }, { "name": "ICSD", "value": "92048" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18983" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium niccolate(III)" ], "chemicalFormula": "ErNiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.442814076165902, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 215.52322703185092, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4238950072500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20000002499999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Ni4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.00792353, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18983.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18984", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18984" }, { "name": "ICSD", "value": "65703" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18984" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dinatrium nickel zirconium bis(diphosphate(V))" ], "chemicalFormula": "Na2ZrNi(P2O7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2687909535143724, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 276.2409168787741, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7173220499945896, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.031906620073383074, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7889999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09090908636363636, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na2Zr1Ni1P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.45490398, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18984.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18986", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18986" }, { "name": "ICSD", "value": "181040" }, { "name": "ICSD", "value": "423033" }, { "name": "ICSD", "value": "152572" }, { "name": "ICSD", "value": "152573" }, { "name": "ICSD", "value": "24982" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18986" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium magnesium tungstate - HT", "Dibarium magnesium tungstate", "Dibarium magnesium hexaoxotungstate" ], "chemicalFormula": "Ba2MgWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.887366428510734, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 139.54714025627737, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.96298070925, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2230999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Mg1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.08453303, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18986.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18987", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18987" }, { "name": "ICSD", "value": "68522" }, { "name": "ICSD", "value": "83647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18987" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium molybdenum(III) diphosphate" ], "chemicalFormula": "LiMoP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.156847094769161, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 291.22573915169465, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6285431586309516, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.043200000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2727272772727273, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Mo2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -157.19433338, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18987.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18988", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18988" }, { "name": "ICSD", "value": "202639" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18988" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dilithium manganate(IV)" ], "chemicalFormula": "Li2MnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7232557520421574, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 104.19979470871293, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.185510657681551, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7742000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 209.0, 36.0, 37.0, 0.0, -2.0, 0.0 ], [ 36.0, 270.0, 63.0, 0.0, 10.0, 0.0 ], [ 37.0, 63.0, 267.0, 0.0, -14.0, 0.0 ], [ 0.0, 0.0, 0.0, 102.0, 0.0, 11.0 ], [ -2.0, 10.0, -14.0, 0.0, 57.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.0, 0.0, 53.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.0, -0.5, -0.6, 0.0, 0.1, 0.0 ], [ -0.5, 4.0, -0.9, 0.0, -0.9, 0.0 ], [ -0.6, -0.9, 4.1, 0.0, 1.1, 0.0 ], [ 0.0, 0.0, 0.0, 10.1, 0.0, -2.1 ], [ 0.1, -0.9, 1.1, 0.0, 17.9, 0.0 ], [ 0.0, 0.0, 0.0, -2.1, 0.0, 19.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li4Mn2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.21797772, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18988.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18989", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18989" }, { "name": "ICSD", "value": "400" }, { "name": "ICSD", "value": "155240" }, { "name": "ICSD", "value": "8294" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18989" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum vanadate" ], "chemicalFormula": "LaVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.893891635404731, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 344.52645851006787, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.205943444166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03570079374999935, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5130999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4V4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -193.96054497, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18989.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18990", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18990" }, { "name": "ICSD", "value": "391013" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18990" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium manganese bis(cyclo-triborate)" ], "chemicalFormula": "Ba2Mn(BO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7449226083699387, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 260.0386056575191, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9685911136828245, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9788000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2380952142857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Mn1B6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -164.54252377, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18990.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18991", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18991" }, { "name": "ICSD", "value": "20898" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18991" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium tetranickel octaoxide" ], "chemicalFormula": "Ba(NiO2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.57154328305807, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.65168493671757, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0998449430769226, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013365711826922144, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28459999999999974, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15384616923076924, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba1Ni4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.54323027, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18991.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18992", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18992" }, { "name": "ICSD", "value": "407802" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18992" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium mangano(II)tellurate" ], "chemicalFormula": "Ba2MnTeO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.335365852806159, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.99414318165876, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.493075705983931, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9367000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.50000004, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Mn1Te1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.8046955, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18992.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18993", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18993" }, { "name": "ICSD", "value": "78083" }, { "name": "ICSD", "value": "162325" }, { "name": "ICSD", "value": "162326" }, { "name": "ICSD", "value": "162327" }, { "name": "ICSD", "value": "162328" }, { "name": "ICSD", "value": "162329" }, { "name": "ICSD", "value": "162330" }, { "name": "ICSD", "value": "162331" }, { "name": "ICSD", "value": "162332" }, { "name": "ICSD", "value": "162333" }, { "name": "ICSD", "value": "162334" }, { "name": "ICSD", "value": "162335" }, { "name": "ICSD", "value": "246685" }, { "name": "ICSD", "value": "160958" }, { "name": "ICSD", "value": "160961" }, { "name": "ICSD", "value": "419279" }, { "name": "ICSD", "value": "419280" }, { "name": "ICSD", "value": "419281" }, { "name": "ICSD", "value": "419282" }, { "name": "ICSD", "value": "419283" }, { "name": "ICSD", "value": "419284" }, { "name": "ICSD", "value": "419285" }, { "name": "ICSD", "value": "419286" }, { "name": "ICSD", "value": "419287" }, { "name": "ICSD", "value": "419288" }, { "name": "ICSD", "value": "419289" }, { "name": "ICSD", "value": "164836" }, { "name": "ICSD", "value": "15600" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18993" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium vanadate", "Lutetium vanadate(V) (1/1)", "Lutetium vanadate - NP zircon-type", "Lutetium vanadate - zircon-type", "Wakefieldite-(Lu)" ], "chemicalFormula": "LuVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.1356724757762215, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 156.91853317982603, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.226221836666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9436, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.42426965, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18993.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18994", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18994" }, { "name": "ICSD", "value": "16819" }, { "name": "ICSD", "value": "89508" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18994" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium manganate(VII)" ], "chemicalFormula": "CsMnO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3375704860031314, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 501.19324228634747, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5175059695565511, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2208, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs4Mn4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.48840964, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18994.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18995", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18995" }, { "name": "ICSD", "value": "96688" }, { "name": "ICSD", "value": "246541" }, { "name": "ICSD", "value": "246542" }, { "name": "ICSD", "value": "246543" }, { "name": "ICSD", "value": "246544" }, { "name": "ICSD", "value": "246545" }, { "name": "ICSD", "value": "246546" }, { "name": "ICSD", "value": "99063" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18995" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium iron(III) molybdenum oxide", "Barium iron(III) molybdenum(V) oxide (2/1/1/6)", "Barium ferro(II)molybdate(VI)" ], "chemicalFormula": "Ba2FeMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.340302385538007, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 136.82696228921102, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5772717967499994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40000004999999994, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Fe1Mo1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.0850785, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18995.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18996", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18996" }, { "name": "ICSD", "value": "20688" }, { "name": "ICSD", "value": "65773" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18996" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium closo-octaoxotrivanadate", "Thallium octaoxotrivanadate" ], "chemicalFormula": "TlV3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.466071780727038, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 360.8085609205333, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2104545154166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0029999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl2V6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.89064155, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18996.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18997", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18997" }, { "name": "ICSD", "value": "38208" }, { "name": "ICSD", "value": "25834" }, { "name": "ICSD", "value": "97763" }, { "name": "ICSD", "value": "99858" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18997" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium manganese phosphate(V) - olivine-like structure", "Lithiophilite", "Lithium manganese phosphate(V)" ], "chemicalFormula": "LiMnPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.319384069818106, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 313.86088517616247, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.65001768149065, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4114999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7142766607142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Mn4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -201.10244982, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18997.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18998", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18998" }, { "name": "ICSD", "value": "92283" }, { "name": "ICSD", "value": "40301" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18998" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrastrontium trimanganate(IV)" ], "chemicalFormula": "Sr4Mn3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.9978654589252836, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 448.72845828792293, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5943089111481137, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0015032489215709433, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.303, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5294117352941177, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr8Mn6O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -231.2139155, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18998.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-18999", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-18999" }, { "name": "ICSD", "value": "151587" }, { "name": "ICSD", "value": "151588" }, { "name": "ICSD", "value": "19022" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-18999" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium trimanganese(III) dimangano(III)dimanganate(IV)", "Sodium manganese oxide (1/7/12)", "Sodium trimanganese(III) dimangano(III)dimanganate(IV) - LT" ], "chemicalFormula": "NaMn7O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.819438109623356, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 206.57475721103728, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9634845503187577, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025237790244318603, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3000000950000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na1Mn7O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -143.73089425, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-18999.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19" }, { "name": "ICSD", "value": "96502" }, { "name": "ICSD", "value": "40008" }, { "name": "ICSD", "value": "40041" }, { "name": "ICSD", "value": "40042" }, { "name": "ICSD", "value": "23062" }, { "name": "ICSD", "value": "23058" }, { "name": "ICSD", "value": "23059" }, { "name": "ICSD", "value": "23060" }, { "name": "ICSD", "value": "23061" }, { "name": "ICSD", "value": "76150" }, { "name": "ICSD", "value": "23063" }, { "name": "ICSD", "value": "23064" }, { "name": "ICSD", "value": "23065" }, { "name": "ICSD", "value": "161690" }, { "name": "ICSD", "value": "23067" }, { "name": "ICSD", "value": "65692" }, { "name": "ICSD", "value": "23066" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Tellurium" ], "chemicalFormula": "Te", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.048410495264757, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 105.09443753138906, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16670000000000051, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3_121", "name": "Space Group" }, { "scalars": 152, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 30.0, 7.0, 21.0, -11.0, -0.0, 0.0 ], [ 7.0, 30.0, 21.0, 11.0, 0.0, 0.0 ], [ 21.0, 21.0, 66.0, 0.0, 0.0, 0.0 ], [ -11.0, 11.0, 0.0, 29.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 29.0, -11.0 ], [ 0.0, 0.0, 0.0, 0.0, -11.0, 11.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 55.2, -12.2, -13.9, 24.7, 0.0, -0.0 ], [ -12.2, 55.2, -13.9, -24.7, -0.0, -0.0 ], [ -13.9, -13.9, 24.3, -0.0, 0.0, 0.0 ], [ 24.7, -24.7, -0.0, 52.7, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, 52.7, 49.5 ], [ -0.0, -0.0, 0.0, -0.0, 49.5, 134.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 0.0, 0.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 1.185505, -1.185505, 0.0, -0.25821, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.25821, -1.185505 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.185505, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Te3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.42724539, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-190", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-190" }, { "name": "ICSD", "value": "647365" }, { "name": "ICSD", "value": "105546" }, { "name": "ICSD", "value": "77679" }, { "name": "ICSD", "value": "647350" }, { "name": "ICSD", "value": "647352" }, { "name": "ICSD", "value": "16810" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-190" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Rhenium(VI) oxide", "Rhenium(VI) oxide - LP" ], "chemicalFormula": "ReO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.1301896406739065, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 327.26216067452356, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1532277534374997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0015580724999999518, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0416666666666668e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 619.0, 56.0, 56.0, 0.0, 0.0, 0.0 ], [ 56.0, 619.0, 56.0, 0.0, 0.0, 0.0 ], [ 56.0, 56.0, 619.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 68.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 68.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 68.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 1.6, -0.1, -0.1, 0.0, 0.0, 0.0 ], [ -0.1, 1.6, -0.1, 0.0, 0.0, 0.0 ], [ -0.1, -0.1, 1.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 243.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 126.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 243.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 243.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.86, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Re6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -202.53650151, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-190.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1900", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1900" }, { "name": "ICSD", "value": "86400" }, { "name": "ICSD", "value": "193" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1900" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium arsenide (1/3)" ], "chemicalFormula": "CaAs3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.633746968098013, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 189.81691506868515, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5602697137500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca2As6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.42798126, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1900.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19000", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19000" }, { "name": "ICSD", "value": "108983" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19000" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Oxovanadium(IV) phosphate(V) - alphaI" ], "chemicalFormula": "VPO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9526025254266375, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 182.1183925183428, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5025556327636056, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014736383928589447, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8518000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V2P2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.97002419, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19000.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19001", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19001" }, { "name": "ICSD", "value": "157935" }, { "name": "ICSD", "value": "202615" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19001" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium manganese(IV) oxide", "Strontium manganate(IV) - HT" ], "chemicalFormula": "SrMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.140041387194056, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 246.2439794749189, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4953025462178617, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008327574999999143, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8108, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.59999991, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4Mn4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.35473302, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19001.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19002", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19002" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19002" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "TmNiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.584502742349766, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 213.26215338216412, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4368290862500013, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0013195119166660163, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07419999999999982, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm4Ni4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -131.90782673, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19002.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19003", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19003" }, { "name": "ICSD", "value": "50979" }, { "name": "ICSD", "value": "50981" }, { "name": "ICSD", "value": "86102" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19003" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium divanadate(IV)", "Magnesium divanadate" ], "chemicalFormula": "MgV2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2201886882980313, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.64481716277467, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6473534832812504, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.026823766875001098, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3023, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2500000125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 147.0, 51.0, 71.0, 0.0, 0.0, 0.0 ], [ 51.0, 157.0, 98.0, 0.0, 0.0, 0.0 ], [ 71.0, 98.0, 179.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 81.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 32.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.6, -1.0, -2.9, 0.0, 0.0, 0.0 ], [ -1.0, 9.8, -4.9, 0.0, -0.0, 0.0 ], [ -2.9, -4.9, 9.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.3, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 59.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 31.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.63, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg2V4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -117.46023155, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19003.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19004", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19004" }, { "name": "ICSD", "value": "249000" }, { "name": "ICSD", "value": "91063" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19004" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium iron oxide (8/8/23)" ], "chemicalFormula": "Sr8Fe8O23", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.222138963335548, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 481.9651785546114, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3786476889423076, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8980364205128205, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr8Fe8O23", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -249.42761936, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19004.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19005", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19005" }, { "name": "ICSD", "value": "100196" }, { "name": "ICSD", "value": "92037" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19005" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexayttrium tungsten oxide", "Hexayttrium hexaoxide tungstate" ], "chemicalFormula": "Y6WO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.691972984980086, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 265.26386220563177, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6814817176315797, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4318, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y6W1O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -168.16452537, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19005.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19006", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19006" }, { "name": "ICSD", "value": "28898" }, { "name": "ICSD", "value": "43459" }, { "name": "ICSD", "value": "18006" }, { "name": "ICSD", "value": "61319" }, { "name": "ICSD", "value": "9864" }, { "name": "ICSD", "value": "29326" }, { "name": "ICSD", "value": "29327" }, { "name": "ICSD", "value": "53928" }, { "name": "ICSD", "value": "657304" }, { "name": "ICSD", "value": "60691" }, { "name": "ICSD", "value": "76086" }, { "name": "ICSD", "value": "162039" }, { "name": "ICSD", "value": "643192" }, { "name": "ICSD", "value": "643195" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19006" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganosite", "Manganese oxide - in contact with iron", "Manganese oxide" ], "chemicalFormula": "MnO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.11908351357874, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 23.010835448638158, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9672488717946557, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03315065999999689, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5502000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.64623566, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19006.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19007", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19007" }, { "name": "ICSD", "value": "79681" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19007" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vanadium(II) vanadium(III) phosphate(V) oxide" ], "chemicalFormula": "V2PO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7482437897830394, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 188.5960338256065, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6118670236681547, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62499989375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V4P2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -124.51562099, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19007.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19009", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19009" }, { "name": "ICSD", "value": "61318" }, { "name": "ICSD", "value": "9866" }, { "name": "ICSD", "value": "61324" }, { "name": "ICSD", "value": "76959" }, { "name": "ICSD", "value": "28834" }, { "name": "ICSD", "value": "53930" }, { "name": "ICSD", "value": "53931" }, { "name": "ICSD", "value": "92128" }, { "name": "ICSD", "value": "24014" }, { "name": "ICSD", "value": "646096" }, { "name": "ICSD", "value": "24018" }, { "name": "ICSD", "value": "646099" }, { "name": "ICSD", "value": "43740" }, { "name": "ICSD", "value": "92127" }, { "name": "ICSD", "value": "76640" }, { "name": "ICSD", "value": "92129" }, { "name": "ICSD", "value": "92130" }, { "name": "ICSD", "value": "92131" }, { "name": "ICSD", "value": "92132" }, { "name": "ICSD", "value": "92133" }, { "name": "ICSD", "value": "61544" }, { "name": "ICSD", "value": "646098" }, { "name": "ICSD", "value": "28910" }, { "name": "ICSD", "value": "246910" }, { "name": "ICSD", "value": "76669" }, { "name": "ICSD", "value": "76670" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19009" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Bunsenite", "Nickel oxide", "Nickel(II) oxide" ], "chemicalFormula": "NiO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.603178246754065, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 18.783424721184616, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.893291900625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04094522499999975, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4978, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.00000015, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 326.0, 109.0, 109.0, 0.0, 0.0, 0.0 ], [ 109.0, 326.0, 109.0, 0.0, 0.0, 0.0 ], [ 109.0, 109.0, 326.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 91.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 91.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 91.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 3.7, -0.9, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, 3.7, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, -0.9, 3.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 181.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 181.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 181.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.63295791, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19009.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1901", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1901" }, { "name": "ICSD", "value": "180562" }, { "name": "ICSD", "value": "87179" }, { "name": "ICSD", "value": "87180" }, { "name": "ICSD", "value": "87181" }, { "name": "ICSD", "value": "26583" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1901" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium peroxide - III", "Sodium peroxide - IV", "Sodium peroxide - II" ], "chemicalFormula": "NaO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1901535576941313, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.38288352318085, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9067655574999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333324999999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Na2O4", "name": "Full Formula" }, { "scalars": "superoxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.22448149, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1901.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19011", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19011" }, { "name": "ICSD", "value": "25005" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19011" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium nickel tellurium(VI) oxide" ], "chemicalFormula": "Ba2NiTeO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.378347054798414, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 289.9895062981545, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2307627722500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3261, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.199999985, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Ni2Te2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -116.63240471, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19011.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19012", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19012" }, { "name": "ICSD", "value": "246082" }, { "name": "ICSD", "value": "172790" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19012" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium molybdate(IV)", "Perovskite" ], "chemicalFormula": "CaMoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.855962872546358, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 251.70378787042765, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.69208406825, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006912026000000182, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1542000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4Mo4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.96056911, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19012.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19013", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19013" }, { "name": "ICSD", "value": "88642" }, { "name": "ICSD", "value": "50980" }, { "name": "ICSD", "value": "50982" }, { "name": "ICSD", "value": "201974" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19013" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium vanadium(IV) vanadium oxide - delta", "Lithium vanadium oxide (1/2/5) - delta", "Lithium divanadate" ], "chemicalFormula": "LiV2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.983791883287518, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 210.16520713681953, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4080094764062494, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05691212187494621, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27370000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12500001875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li2V4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.26124853, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19013.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19014", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19014" }, { "name": "ICSD", "value": "245682" }, { "name": "ICSD", "value": "245683" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19014" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium cadmium tungstate" ], "chemicalFormula": "Sr2CdWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.596206041228029, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 285.7202788958542, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6323421502499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4047, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Cd2W2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -129.22644451, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19014.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19015", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19015" }, { "name": "ICSD", "value": "85712" }, { "name": "ICSD", "value": "408563" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19015" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium vanadium molybdenum oxide" ], "chemicalFormula": "VCrMoO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4665475855080765, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 297.8279498378452, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2328762233750012, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008983371468749723, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4206, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.299999955, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "V2Cr2Mo2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.62808527, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19015.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19017", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19017" }, { "name": "ICSD", "value": "159107" }, { "name": "ICSD", "value": "154117" }, { "name": "ICSD", "value": "160776" }, { "name": "ICSD", "value": "99860" }, { "name": "ICSD", "value": "181272" }, { "name": "ICSD", "value": "166815" }, { "name": "ICSD", "value": "260571" }, { "name": "ICSD", "value": "92198" }, { "name": "ICSD", "value": "165000" }, { "name": "ICSD", "value": "155580" }, { "name": "ICSD", "value": "38209" }, { "name": "ICSD", "value": "161479" }, { "name": "ICSD", "value": "153699" }, { "name": "ICSD", "value": "260569" }, { "name": "ICSD", "value": "260570" }, { "name": "ICSD", "value": "200155" }, { "name": "ICSD", "value": "260572" }, { "name": "ICSD", "value": "181341" }, { "name": "ICSD", "value": "181342" }, { "name": "ICSD", "value": "72545" }, { "name": "ICSD", "value": "56291" }, { "name": "ICSD", "value": "97764" }, { "name": "ICSD", "value": "162282" }, { "name": "ICSD", "value": "155635" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19017" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium iron phosphate(V)", "Lithium iron phosphate(V) - olivine-like structure", "Triphylite", "Ferrisicklerite", "Lithium iron(III) phosphate", "Lithium iron phosphate - nanocrystalline, plate-type", "Lithium iron phosphate(V) - C-coated", "Lithium iron(II) phosphate(V) (1/1/1)", "Lithium iron phosphate" ], "chemicalFormula": "LiFePO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4662026991351165, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 302.3045821765138, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.551358929370749, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9223999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5714382714285715, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 185.0, 64.0, 45.0, 0.0, 0.0, 0.0 ], [ 64.0, 140.0, 53.0, 0.0, 0.0, 0.0 ], [ 45.0, 53.0, 172.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 48.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 40.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 45.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.5, -2.7, -0.9, 0.0, 0.0, 0.0 ], [ -2.7, 9.2, -2.1, 0.0, 0.0, 0.0 ], [ -0.9, -2.1, 6.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 21.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 22.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 90.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li4Fe4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -191.33812137, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19017.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19019", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19019" }, { "name": "ICSD", "value": "81060" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19019" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel molybdate - II" ], "chemicalFormula": "NiMoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.458431671075179, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.02182997397122, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7069711966666656, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011262062083333468, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1744000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333331666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 279.0, 104.0, 104.0, 0.0, 25.0, 0.0 ], [ 104.0, 222.0, 106.0, 0.0, -4.0, 0.0 ], [ 104.0, 106.0, 209.0, 0.0, 8.0, 0.0 ], [ 0.0, 0.0, 0.0, 36.0, 0.0, -25.0 ], [ 25.0, -4.0, 8.0, 0.0, 81.0, 0.0 ], [ 0.0, 0.0, 0.0, -25.0, 0.0, 71.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.9, -1.5, -1.6, 0.0, -1.4, 0.0 ], [ -1.5, 6.5, -2.5, 0.0, 1.0, 0.0 ], [ -1.6, -2.5, 6.9, 0.0, -0.3, 0.0 ], [ 0.0, 0.0, 0.0, 37.6, 0.0, 13.6 ], [ -1.4, 1.0, -0.3, 0.0, 12.8, 0.0 ], [ 0.0, 0.0, 0.0, 13.6, 0.0, 19.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 147.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 148.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni2Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.23844623, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19019.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1902", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1902" }, { "name": "ICSD", "value": "104939" }, { "name": "ICSD", "value": "104940" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1902" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese palladium (1/1) - HT" ], "chemicalFormula": "MnPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.763528707028732, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 30.574591913422832, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1888083056896548, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012226012499999328, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.22177825, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn1Pd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.70970411, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1902.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19021", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19021" }, { "name": "ICSD", "value": "59343" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19021" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dicobalt bis(phosphate(V))" ], "chemicalFormula": "BaCo2(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.497755546556112, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 164.34104405822256, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5824730004761913, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2291999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46153843076923073, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Co2P2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.64735425, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19021.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19022", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19022" }, { "name": "ICSD", "value": "59585" }, { "name": "ICSD", "value": "89702" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19022" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasodium ferrate(IV)" ], "chemicalFormula": "Na4FeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7932979316271487, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 251.82056264650618, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7017885027777777, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3336999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.44444445555555556, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8Fe2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.45694058, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19022.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19023", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19023" }, { "name": "ICSD", "value": "51906" }, { "name": "ICSD", "value": "26987" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19023" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium chromate(V)", "Ytterbium(II) chromate" ], "chemicalFormula": "YbCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.886916376141008, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 163.05708376488116, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5860708516666673, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3211, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb2Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.20715169, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19023.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19024", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19024" }, { "name": "ICSD", "value": "10018" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19024" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium vanadium(III) oxide" ], "chemicalFormula": "HoVO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.550760169474131, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.11778865203416, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3131095442500014, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5710000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho4V4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -164.96496951, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19024.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19025", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19025" }, { "name": "ICSD", "value": "29119" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19025" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum manganate(III)" ], "chemicalFormula": "LaMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.5421605998075805, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 61.38454939346814, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9478609147178623, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07715179749999024, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38429999999999964, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.79999994, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 288.0, 105.0, 105.0, 0.0, 0.0, -0.0 ], [ 105.0, 288.0, 105.0, -0.0, 0.0, 0.0 ], [ 105.0, 105.0, 288.0, -0.0, -0.0, 0.0 ], [ 0.0, -0.0, -0.0, 80.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 80.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, 80.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.3, -1.2, -1.2, -0.0, 0.0, 0.0 ], [ -1.2, 4.3, -1.2, 0.0, -0.0, -0.0 ], [ -1.2, -1.2, 4.3, 0.0, 0.0, -0.0 ], [ -0.0, 0.0, 0.0, 12.5, -0.0, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, 12.5, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, -0.0, 12.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 166.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 166.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 166.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La1Mn1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.84329059, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19025.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19026", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19026" }, { "name": "ICSD", "value": "1410" }, { "name": "ICSD", "value": "23635" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19026" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasodium ferrate(II)" ], "chemicalFormula": "Na4FeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6306075042499684, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 247.195601360447, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6058018560937497, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0702, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.50000010625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8Fe2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.05110139, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19026.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19027", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19027" }, { "name": "ICSD", "value": "412978" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19027" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentasodium cobaltate(I) sulfide" ], "chemicalFormula": "Na5CoSO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.288898025295395, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.62382437671113, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3335782673958332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012249356666668376, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1386999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2222222222222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na5Co1S1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.73341052, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19027.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19028", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19028" }, { "name": "ICSD", "value": "93790" }, { "name": "ICSD", "value": "85558" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19028" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium iron bis(phosphate(V))", "Trisodium iron(III) bis(phosphate(V))" ], "chemicalFormula": "Na3Fe(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.174670174084679, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 329.27282102900745, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5389465147278907, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4126000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35714284999999996, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na6Fe2P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -179.77618255, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19028.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19029", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19029" }, { "name": "ICSD", "value": "100521" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19029" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium chromium oxide (2/8/16)" ], "chemicalFormula": "RbCr4O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.6267289584644224, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 151.2580090895413, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1462277469230773, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03716152471154999, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3376000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6923077692307692, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb1Cr4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.23444787, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19029.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1903", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1903" }, { "name": "ICSD", "value": "57513" }, { "name": "ICSD", "value": "606140" }, { "name": "ICSD", "value": "606141" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1903" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminum barium (4/1)" ], "chemicalFormula": "BaAl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4254310854454877, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 118.89084854447101, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23526566400000065, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.14e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 87.0, 27.0, 31.0, 0.0, 0.0, 0.0 ], [ 27.0, 87.0, 31.0, 0.0, 0.0, 0.0 ], [ 31.0, 31.0, 108.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 36.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 36.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 37.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.6, -3.2, -3.0, 0.0, 0.0, 0.0 ], [ -3.2, 13.6, -3.0, 0.0, 0.0, 0.0 ], [ -3.0, -3.0, 11.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 27.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 27.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba1Al4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.09511322, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1903.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19030", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19030" }, { "name": "ICSD", "value": "79812" }, { "name": "ICSD", "value": "80263" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19030" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetralanthanum pentavanadium(V) octaoxide bis(disilicate)", "Lanthanum vanadium silicon oxide (4/5/4/22)" ], "chemicalFormula": "La4V5(Si2O11)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.907937689956249, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 431.26454583817093, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2582359013571436, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0058599906696414905, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8078000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25714289142857144, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La4V5Si4O22", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -285.55280397, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19030.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19031", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19031" }, { "name": "ICSD", "value": "1488" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19031" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium catena-vanadate" ], "chemicalFormula": "RbVO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2892304647042576, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 372.385984333074, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.42551201375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0513, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4V4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.75355294, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19031.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19033", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19033" }, { "name": "ICSD", "value": "84848" }, { "name": "ICSD", "value": "84139" }, { "name": "ICSD", "value": "84164" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19033" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tungsten oxide - epsilon, LT", "Tungsten oxide - epsilon", "Tungsten oxide - HP" ], "chemicalFormula": "WO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.728278145657577, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 228.8706537633528, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1839868309374992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00023540749999995114, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4239, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "W4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.17507468, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19033.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19034", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19034" }, { "name": "ICSD", "value": "156155" }, { "name": "ICSD", "value": "21085" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19034" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimagnesium bis(vanadate)", "Magnesium vanadate" ], "chemicalFormula": "Mg3V2O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.354741658685179, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 299.754761927748, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7758005973076925, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3068, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg6V4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -179.047199, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19034.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19035", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19035" }, { "name": "ICSD", "value": "29096" }, { "name": "ICSD", "value": "262131" }, { "name": "ICSD", "value": "262132" }, { "name": "ICSD", "value": "28917" }, { "name": "ICSD", "value": "28918" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19035" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Barium iron(IV) trioxide", "Barium iron(IV) oxide", "Barium ferrate(IV)" ], "chemicalFormula": "BaFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.096205926099362, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 65.692089233868, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2538445127499998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14849999999999985, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8820492200000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 195.0, 77.0, 77.0, 0.0, 0.0, 0.0 ], [ 77.0, 195.0, 77.0, 0.0, 0.0, 0.0 ], [ 77.0, 77.0, 195.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 87.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 87.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 87.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.6, -1.9, -1.9, 0.0, 0.0, 0.0 ], [ -1.9, 6.6, -1.9, 0.0, 0.0, 0.0 ], [ -1.9, -1.9, 6.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba1Fe1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.62376337, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19035.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19036", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19036" }, { "name": "ICSD", "value": "32690" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19036" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium heptaoxodivanadate(IV)" ], "chemicalFormula": "Tm2V2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.2652679545703975, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 252.21306057602263, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2715117730681813, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004346743409090692, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1145000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1818182, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm4V4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.74144165, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19036.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19037", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19037" }, { "name": "ICSD", "value": "67284" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19037" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium ditungstate" ], "chemicalFormula": "K2W2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.453484287886911, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 339.73466659078804, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.291074256704546, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4572000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4W4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.49696119, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19037.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19038", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19038" }, { "name": "ICSD", "value": "65928" }, { "name": "ICSD", "value": "80615" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19038" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium divanadate - beta", "Strontium divanadate - alpha" ], "chemicalFormula": "SrV2O6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9978150694906933, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 474.3419666808588, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6864159258333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0021520513194488444, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8228, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4V8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -264.21052358, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19038.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19039", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19039" }, { "name": "ICSD", "value": "30371" }, { "name": "ICSD", "value": "84455" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19039" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium molybdate" ], "chemicalFormula": "CdMoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.739635507863779, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 157.5868188006875, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8926400483333339, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4682, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cd2Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.06890429, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19039.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19042", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19042" }, { "name": "ICSD", "value": "55666" }, { "name": "ICSD", "value": "280795" }, { "name": "ICSD", "value": "96698" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19042" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricalcium dimanganate(IV)" ], "chemicalFormula": "Ca3Mn2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.054941787286707, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 280.19151704195764, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6575923261190515, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016265049722221647, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4839000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5000000208333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca6Mn4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -164.95374734, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19042.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19043", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19043" }, { "name": "ICSD", "value": "59244" }, { "name": "ICSD", "value": "152074" }, { "name": "ICSD", "value": "55164" }, { "name": "ICSD", "value": "159535" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19043" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium vanadium(III) catena-disilicate - RT", "Lithium vanadium(III) catena-disilicate", "Clinopyroxene", "Lithium vanadium catena-disilicate" ], "chemicalFormula": "LiV(SiO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.207488323103872, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.48857621070277, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9854752307500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0002778250000652349, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0674, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2V2Si4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -150.81904004, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19043.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19044", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19044" }, { "name": "ICSD", "value": "50478" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19044" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium ferrate(VI)" ], "chemicalFormula": "Na2FeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7693447103391144, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 198.85867874398127, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4287936807142867, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0663802192857128, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4Fe2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.57646612, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19044.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19045", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19045" }, { "name": "ICSD", "value": "85659" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19045" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium dioxomanganate diarsenodizincate" ], "chemicalFormula": "Ba2MnZn2(AsO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.866713727173624, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.7856754923234, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.481879084982146, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5485891444444444, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ba2Mn1Zn2As2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.99595955, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19045.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19046", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19046" }, { "name": "ICSD", "value": "44416" }, { "name": "ICSD", "value": "89506" }, { "name": "ICSD", "value": "413443" }, { "name": "ICSD", "value": "22244" }, { "name": "ICSD", "value": "170088" }, { "name": "ICSD", "value": "44625" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19046" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium permanganate", "Potassium manganate(VII)" ], "chemicalFormula": "KMnO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5307488521239065, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 414.77291006800397, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4782207920565515, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00262310531250165, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0689, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Mn4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.51867202, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19046.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19047", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19047" }, { "name": "ICSD", "value": "20418" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19047" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium molybdate" ], "chemicalFormula": "MgMoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.637193870746426, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 336.4593904844001, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4835905687499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7826999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg4Mo4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -163.03759277, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19047.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19048", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19048" }, { "name": "ICSD", "value": "52384" }, { "name": "ICSD", "value": "169094" }, { "name": "ICSD", "value": "56108" }, { "name": "ICSD", "value": "23702" }, { "name": "ICSD", "value": "155511" }, { "name": "ICSD", "value": "155512" }, { "name": "ICSD", "value": "155513" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19048" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium tungstate - LP, scheelite-type", "Barium tungstate", "Barium tungstate - HP, fergusonite-type" ], "chemicalFormula": "BaWO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.023399912301794, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.36538121440654, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.731492456666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8822, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.71362381, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19048.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19049", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19049" }, { "name": "ICSD", "value": "159460" }, { "name": "ICSD", "value": "281503" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19049" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium telluro(IV)dimolybdate", "Barium tellurium dimolybdate" ], "chemicalFormula": "BaTeMo2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.118940162672027, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 389.7894520721687, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.216045866634615, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012315493028848046, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8743, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Te2Mo4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -173.27913341, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19049.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19050", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19050" }, { "name": "ICSD", "value": "99523" }, { "name": "ICSD", "value": "74341" }, { "name": "ICSD", "value": "74342" }, { "name": "ICSD", "value": "74343" }, { "name": "ICSD", "value": "74344" }, { "name": "ICSD", "value": "74345" }, { "name": "ICSD", "value": "74346" }, { "name": "ICSD", "value": "74347" }, { "name": "ICSD", "value": "86646" }, { "name": "ICSD", "value": "62167" }, { "name": "ICSD", "value": "51582" }, { "name": "ICSD", "value": "50789" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19050" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dicalcium manganate(IV)", "Dicalcium manganese tetraoxide" ], "chemicalFormula": "Ca2MnO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9198528173075613, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 337.3590191026557, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.756951612477043, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009679361904763262, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.371, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4285713607142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/acd", "name": "Space Group" }, { "scalars": 142, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 211.0, 83.0, 90.0, 0.0, 0.0, 0.0 ], [ 83.0, 211.0, 90.0, 0.0, 0.0, 0.0 ], [ 90.0, 90.0, 249.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 57.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 57.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 103.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.1, -1.7, -1.6, 0.0, 0.0, 0.0 ], [ -1.7, 6.1, -1.6, 0.0, 0.0, 0.0 ], [ -1.6, -1.6, 5.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca8Mn4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -190.83005272, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19050.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19051", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19051" }, { "name": "ICSD", "value": "201761" }, { "name": "ICSD", "value": "201762" }, { "name": "ICSD", "value": "201763" }, { "name": "ICSD", "value": "156452" }, { "name": "ICSD", "value": "201765" }, { "name": "ICSD", "value": "201766" }, { "name": "ICSD", "value": "201767" }, { "name": "ICSD", "value": "99369" }, { "name": "ICSD", "value": "180176" }, { "name": "ICSD", "value": "167257" }, { "name": "ICSD", "value": "201764" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19051" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum cobaltate(III)", "Lanthanum cobaltate", "Lanthanum cobalt oxide" ], "chemicalFormula": "LaCoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.948369468680287, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 117.50143235450511, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.63975278725, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03669999999999973, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Co2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.12064104, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19051.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19052", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19052" }, { "name": "ICSD", "value": "4138" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19052" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Tripotassium vanadate - beta" ], "chemicalFormula": "K3VO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.335300263814613, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 165.1323394061533, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2659996156249997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.036060236562501125, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6662999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.21601, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.21601, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.75523 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.228486, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "K3V1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.75337498, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19052.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19053", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19053" }, { "name": "ICSD", "value": "28925" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19053" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum vanadate(III) - HT" ], "chemicalFormula": "LaVO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.40247875159578, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 61.68722728809094, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1151046302500007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17120238600000093, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02059999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39999984, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1V1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.59676081, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19053.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19054", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19054" }, { "name": "ICSD", "value": "95740" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19054" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium manganese carbonate difluoride" ], "chemicalFormula": "BaMnCO3F2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.424802249887275, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.86550137461836, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.812338995277413, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02359569625000102, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0865, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62500004375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ba2Mn2C2O6F4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.34059493, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19054.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19055", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19055" }, { "name": "ICSD", "value": "173264" }, { "name": "ICSD", "value": "169873" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19055" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium chromate(V)", "Holmium chromate(V) - scheelite type" ], "chemicalFormula": "HoCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.488053677713064, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 143.79821506600453, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.774860809166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02244483083334181, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6760999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666664166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho2Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.5758021, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19055.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19056", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19056" }, { "name": "ICSD", "value": "92838" }, { "name": "ICSD", "value": "162199" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19056" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium manganate(III)", "Holmium phyllo-manganate(III)" ], "chemicalFormula": "HoMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.951242945999904, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 383.93380315361156, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0861004642178624, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.80000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3cm", "name": "Space Group" }, { "scalars": 185, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho6Mn6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -241.13367201, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19056.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19057", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19057" }, { "name": "ICSD", "value": "413970" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19057" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium nickel diphosphate(V)" ], "chemicalFormula": "CaNiP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5014231891899272, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 258.6681980800743, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6842935622673156, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005653675227267563, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8717, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18181817272727271, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2Ni2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.16418756, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19057.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19058", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19058" }, { "name": "ICSD", "value": "69092" }, { "name": "ICSD", "value": "50829" }, { "name": "ICSD", "value": "50830" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19058" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium cobalt diruthenium(V) oxide", "Tribarium cobalt diruthenium(V) nonaoxide" ], "chemicalFormula": "Ba3CoRu2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.475694112290328, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 419.02576030534493, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.193483287416666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5794073766666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba6Co2Ru4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -201.10313931, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19058.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19059", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19059" }, { "name": "ICSD", "value": "81203" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19059" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium iron tungstate - beta - HT" ], "chemicalFormula": "Ca2FeWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.557845094247172, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.24135178257929, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5431606157499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17823106950000067, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.058900000000000396, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40000004999999994, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2Fe1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.16457063, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19059.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19060", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19060" }, { "name": "ICSD", "value": "81793" }, { "name": "ICSD", "value": "81794" }, { "name": "ICSD", "value": "81795" }, { "name": "ICSD", "value": "81796" }, { "name": "ICSD", "value": "81797" }, { "name": "ICSD", "value": "81798" }, { "name": "ICSD", "value": "81799" }, { "name": "ICSD", "value": "81800" }, { "name": "ICSD", "value": "81801" }, { "name": "ICSD", "value": "32010" }, { "name": "ICSD", "value": "81803" }, { "name": "ICSD", "value": "169516" }, { "name": "ICSD", "value": "169517" }, { "name": "ICSD", "value": "169515" }, { "name": "ICSD", "value": "169514" }, { "name": "ICSD", "value": "81802" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19060" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium trimanganese diarsenide dioxide", "Strontium manganese arsenide oxide (2/3/2/2)" ], "chemicalFormula": "Sr2Mn3(AsO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.974791556065642, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 174.2040515909277, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4323124466131034, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06232965897118703, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6330015111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Mn3As2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.4768425, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19060.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19061", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19061" }, { "name": "ICSD", "value": "50536" }, { "name": "ICSD", "value": "158579" }, { "name": "ICSD", "value": "158580" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19061" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium iron catena-disilicate - LT", "Lithium iron(III) catena-disilicate - LT", "Acmite (Li-exchanged)", "Aegirine-Li" ], "chemicalFormula": "LiFe(SiO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.308693537069651, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 431.5159236142547, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.820017257000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0005806367499969767, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7546999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49999998999999995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Fe4Si8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -288.34887117, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19061.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19062", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19062" }, { "name": "ICSD", "value": "28933" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19062" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium chromium oxide" ], "chemicalFormula": "NdCrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.826961142461442, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 59.40620923540329, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.99998791375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14433578049999873, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2715000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd1Cr1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.09196946, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19062.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19063", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19063" }, { "name": "ICSD", "value": "28487" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19063" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium chromium oxide" ], "chemicalFormula": "ErCrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.907821333229258, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 224.47877245322854, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.23844360325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.51, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.599999565, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Cr4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -164.34857173, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19063.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19064", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19064" }, { "name": "ICSD", "value": "8293" }, { "name": "ICSD", "value": "30" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19064" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diytterbium iron diiron(III) oxide" ], "chemicalFormula": "Yb2Fe3O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.8785340896343685, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 302.0559524051635, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.390930126145833, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05820351937500057, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4144000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1702445541666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Fe6O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -157.13040399, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19064.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19065", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19065" }, { "name": "ICSD", "value": "92038" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19065" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaholmium hexaoxide tungstate" ], "chemicalFormula": "Ho6WO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.745223680402502, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 259.2642988591874, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.733127955526316, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4086, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho6W1O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -157.81776933, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19065.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19066", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19066" }, { "name": "ICSD", "value": "73719" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19066" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tungsten oxide (3/8) - I" ], "chemicalFormula": "W3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.422892616086578, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.96364983403473, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1218621263636352, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022266592342674585, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18181823636363637, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "W3O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.03070951, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19066.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19067", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19067" }, { "name": "ICSD", "value": "157616" }, { "name": "ICSD", "value": "157615" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19067" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimagnesium tetraferro(III)hexavanadate(V)" ], "chemicalFormula": "Mg3V6(FeO6)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3767334782765617, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 484.83970816718204, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.389480093918919, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2285999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.540540572972973, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg3V6Fe4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -262.07588507, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19067.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19068", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19068" }, { "name": "ICSD", "value": "78081" }, { "name": "ICSD", "value": "15602" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19068" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium vanadate", "Wakefieldite-(Tm)" ], "chemicalFormula": "TmVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.900441776174616, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 159.77877513900532, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.23227185, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9583, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.40459144, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19068.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19069", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19069" }, { "name": "ICSD", "value": "73974" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19069" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Silver nickel(III) oxide" ], "chemicalFormula": "NiAgO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.8933269309403755, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 47.83137020375573, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6742500431250003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020113554999999117, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 174.0, 78.0, 80.0, 4.0, 0.0, 0.0 ], [ 78.0, 174.0, 80.0, -4.0, 0.0, 0.0 ], [ 80.0, 80.0, 375.0, -0.0, 0.0, 0.0 ], [ 4.0, -4.0, -0.0, 15.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.0, 4.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.0, 48.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.6, -3.0, -1.0, -3.1, 0.0, 0.0 ], [ -3.0, 7.6, -1.0, 3.1, 0.0, 0.0 ], [ -1.0, -1.0, 3.1, 0.0, 0.0, 0.0 ], [ -3.1, 3.1, 0.0, 68.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 68.8, -6.2 ], [ 0.0, 0.0, 0.0, 0.0, -6.2, 21.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 4.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni1Ag1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.60834734, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19069.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1907", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1907" }, { "name": "ICSD", "value": "653071" }, { "name": "ICSD", "value": "30051" }, { "name": "ICSD", "value": "657477" }, { "name": "ICSD", "value": "56011" }, { "name": "ICSD", "value": "603791" }, { "name": "ICSD", "value": "653079" }, { "name": "ICSD", "value": "653074" }, { "name": "ICSD", "value": "43413" }, { "name": "ICSD", "value": "653078" }, { "name": "ICSD", "value": "15543" }, { "name": "ICSD", "value": "26863" }, { "name": "ICSD", "value": "80092" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1907" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium(IV) telluride", "Titanium telluride (1/2)", "Titanium telluride" ], "chemicalFormula": "TiTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.967716540775388, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.32949952165774, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6955055688888893, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 70.0, 19.0, 9.0, -3.0, 0.0, 0.0 ], [ 19.0, 70.0, 9.0, 3.0, 0.0, 0.0 ], [ 9.0, 9.0, 10.0, 0.0, 0.0, 0.0 ], [ -3.0, 3.0, 0.0, 8.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.0, -3.0 ], [ 0.0, 0.0, 0.0, 0.0, -3.0, 25.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.2, -3.4, -12.5, 7.6, 0.0, 0.0 ], [ -3.4, 17.2, -12.5, -7.6, 0.0, 0.0 ], [ -12.5, -12.5, 119.8, 0.0, 0.0, 0.0 ], [ 7.6, -7.6, 0.0, 131.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 131.4, 15.2 ], [ 0.0, 0.0, 0.0, 0.0, 15.2, 41.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 5.07, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti1Te2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.26948547, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1907.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19070", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19070" }, { "name": "ICSD", "value": "51216" }, { "name": "ICSD", "value": "51217" }, { "name": "ICSD", "value": "51215" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19070" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristontium dimanganate(IV)" ], "chemicalFormula": "Sr3Mn2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.273138100553814, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 152.6446215224961, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6100136277857175, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024207715138889085, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.506980175, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr3Mn2O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.96169927, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19070.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19071", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19071" }, { "name": "ICSD", "value": "859" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19071" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicobalt silicate - HP" ], "chemicalFormula": "Co2SiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.038632213389761, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 138.38251526382336, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1368338164285725, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.036073354999999196, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8571428857142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co4Si2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.57659202, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19071.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19072", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19072" }, { "name": "ICSD", "value": "100642" }, { "name": "ICSD", "value": "100643" }, { "name": "ICSD", "value": "100644" }, { "name": "ICSD", "value": "100645" }, { "name": "ICSD", "value": "202376" }, { "name": "ICSD", "value": "68752" }, { "name": "ICSD", "value": "64952" }, { "name": "ICSD", "value": "35675" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19072" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dinickel silicate", "Nickel silicate - alpha", "Liebenbergite", "Nickel silicate" ], "chemicalFormula": "Si(NiO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.763375694395838, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 292.0894290468896, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9561973849999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6153000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5714285642857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Si4Ni8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -173.11188896, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19072.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19073", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19073" }, { "name": "ICSD", "value": "82954" }, { "name": "ICSD", "value": "85212" }, { "name": "ICSD", "value": "74581" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19073" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum nickel oxide (1/1/2.5)" ], "chemicalFormula": "La2Ni2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.69280437045665, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 235.79932032904668, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4414167895833327, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13747053944444598, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0234999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22222215555555558, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4Ni4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.43351521, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19073.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19074", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19074" }, { "name": "ICSD", "value": "246516" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19074" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron(II) titanate" ], "chemicalFormula": "TiFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.95843318688005, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 101.61302262951655, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7028441960833325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11064389200000058, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6510999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8000000500000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti2Fe2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.68020478, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19074.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19075", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19075" }, { "name": "ICSD", "value": "155420" }, { "name": "ICSD", "value": "250103" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19075" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium strontium tetrakis(vanadate)" ], "chemicalFormula": "K2SrV4O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.78114780859096, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 670.5992438773645, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5817601323684216, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0368, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nbm", "name": "Space Group" }, { "scalars": 125, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Sr2V8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -266.63408806, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19075.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19076", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19076" }, { "name": "ICSD", "value": "169872" }, { "name": "ICSD", "value": "26985" }, { "name": "ICSD", "value": "173263" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19076" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium chromate(V)", "Holmium(II) chromate", "Holmium chromate(V) - zircon type" ], "chemicalFormula": "HoCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.762536789760771, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 161.90274737426824, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.79730564, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24740000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho2Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.84514007, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19076.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19077", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19077" }, { "name": "ICSD", "value": "62132" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19077" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium orthoarsenate - beta" ], "chemicalFormula": "CrAsO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.435069372035623, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 285.92318150720007, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9562828604166664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9798, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.500000025, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4As4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -163.81709861, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19077.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19078", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19078" }, { "name": "ICSD", "value": "246114" }, { "name": "ICSD", "value": "246115" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19078" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Perovskite, double", "Dibarium strontium hexaoxotungstate" ], "chemicalFormula": "Ba2SrWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.457350895088511, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 165.12178571399494, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9742163177500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000723859000000715, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3505000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Sr1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.28725085, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19078.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19079", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19079" }, { "name": "ICSD", "value": "9865" }, { "name": "ICSD", "value": "61326" }, { "name": "ICSD", "value": "29081" }, { "name": "ICSD", "value": "53929" }, { "name": "ICSD", "value": "29226" }, { "name": "ICSD", "value": "624575" }, { "name": "ICSD", "value": "53057" }, { "name": "ICSD", "value": "53058" }, { "name": "ICSD", "value": "53059" }, { "name": "ICSD", "value": "624580" }, { "name": "ICSD", "value": "245319" }, { "name": "ICSD", "value": "245320" }, { "name": "ICSD", "value": "245321" }, { "name": "ICSD", "value": "245322" }, { "name": "ICSD", "value": "245323" }, { "name": "ICSD", "value": "245324" }, { "name": "ICSD", "value": "28505" }, { "name": "ICSD", "value": "28506" }, { "name": "ICSD", "value": "76638" }, { "name": "ICSD", "value": "174027" }, { "name": "ICSD", "value": "17013" }, { "name": "ICSD", "value": "29049" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19079" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt oxide - LT", "Cobalt oxide - I", "Cobalt(II) oxide", "Cobalt oxide - II", "Cobalt oxide", "Cobalt oxide - Li-doped" ], "chemicalFormula": "CoO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.353464016559986, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 39.168708636647125, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3099730081249996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020061732500000318, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ -42.0, 375.0, 375.0, 0.0, 0.0, 0.0 ], [ 375.0, -42.0, 375.0, 0.0, 0.0, 0.0 ], [ 375.0, 375.0, -42.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 60.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 60.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 60.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ -1.1, 1.3, 1.3, 0.0, 0.0, 0.0 ], [ 1.3, -1.1, 1.3, 0.0, 0.0, 0.0 ], [ 1.3, 1.3, -1.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 236.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 236.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 236.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": -48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -6.92, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.178509, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19079.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1908", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1908" }, { "name": "ICSD", "value": "98354" }, { "name": "ICSD", "value": "95101" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1908" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium germanide (5/4)" ], "chemicalFormula": "Pr5Ge4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.618431147905148, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 998.6652953952705, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7926584144444438, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013285036666666805, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7777777777777776e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr20Ge16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -198.0678806, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1908.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19080", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19080" }, { "name": "ICSD", "value": "61050" }, { "name": "ICSD", "value": "92858" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19080" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium trimanganate(IV)", "Disodium trimanganese heptaoxide" ], "chemicalFormula": "Na2Mn3O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.687311050324597, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 290.72919361565414, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9468436013139936, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4056999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7500000125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4Mn6O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.11197022, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19080.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19081", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19081" }, { "name": "ICSD", "value": "78328" }, { "name": "ICSD", "value": "15615" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19081" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese molybdate - alpha" ], "chemicalFormula": "MnMoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9403602821150265, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 362.20989569609424, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1397739103898856, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7361000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8333332208333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4Mo4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.32561282, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19081.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19082", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19082" }, { "name": "ICSD", "value": "247553" }, { "name": "ICSD", "value": "171579" }, { "name": "ICSD", "value": "60006" }, { "name": "ICSD", "value": "44407" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19082" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Pyrophanite", "Manganese titanate", "Ilmenite", "Manganese(II) titanate(IV)" ], "chemicalFormula": "TiMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.448541621283154, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 112.5828098528021, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.966468188551196, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.334, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 291.0, 141.0, 93.0, 13.0, -9.0, -0.0 ], [ 141.0, 291.0, 93.0, -13.0, 9.0, -0.0 ], [ 93.0, 93.0, 223.0, 0.0, 0.0, -0.0 ], [ 13.0, -13.0, 0.0, 53.0, -0.0, 9.0 ], [ -9.0, 9.0, 0.0, -0.0, 53.0, 13.0 ], [ 0.0, 0.0, -0.0, 9.0, 13.0, 75.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.0, -2.2, -1.2, -1.8, 1.2, -0.0 ], [ -2.2, 5.0, -1.2, 1.8, -1.2, 0.0 ], [ -1.2, -1.2, 5.5, 0.0, 0.0, -0.0 ], [ -1.8, 1.8, -0.0, 20.3, 0.0, -2.4 ], [ 1.2, -1.2, 0.0, 0.0, 20.3, -3.6 ], [ -0.0, 0.0, 0.0, -2.4, -3.6, 14.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 159.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 156.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 162.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.57, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2Mn2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.8173864, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19082.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19083", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19083" }, { "name": "ICSD", "value": "63480" }, { "name": "ICSD", "value": "4137" }, { "name": "ICSD", "value": "2103" }, { "name": "ICSD", "value": "20556" }, { "name": "ICSD", "value": "63479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19083" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium catena-vanadate - HT", "Sodium catena-vanadate", "Sodium catena-vanadate - alpha", "Disodium bis(catena-vanadate) - HT" ], "chemicalFormula": "NaVO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6930512671425753, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 300.72747864342057, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.394436833750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2338000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4V4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -133.5219912, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19083.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19084", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19084" }, { "name": "ICSD", "value": "60581" }, { "name": "ICSD", "value": "20429" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19084" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dimagnesium vanadate", "Barium dimagnesium divanadium(V)oxide" ], "chemicalFormula": "BaMg2V2O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.033083596010609, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 684.8133018878123, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.881202316538462, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5516, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/acd", "name": "Space Group" }, { "scalars": 142, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Mg8V8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -364.90809886, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19084.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19085", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19085" }, { "name": "ICSD", "value": "51613" }, { "name": "ICSD", "value": "51607" }, { "name": "ICSD", "value": "51608" }, { "name": "ICSD", "value": "51609" }, { "name": "ICSD", "value": "51610" }, { "name": "ICSD", "value": "51611" }, { "name": "ICSD", "value": "51612" }, { "name": "ICSD", "value": "189" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19085" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium manganese tungsten oxide" ], "chemicalFormula": "Ba2MnWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.964970394526127, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 145.29561436217125, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7540339869839308, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.218, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.50000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Mn1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.87997077, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19085.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19086", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19086" }, { "name": "ICSD", "value": "25813" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19086" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Barium cobalt oxide" ], "chemicalFormula": "BaCoO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.426518416215882, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 209.54482203535497, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1222058835416675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39670000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7499915583333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3_121", "name": "Space Group" }, { "scalars": 152, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 117.0, 61.0, 59.0, 3.0, 0.0, 0.0 ], [ 61.0, 117.0, 59.0, -3.0, -0.0, 0.0 ], [ 59.0, 59.0, 117.0, 0.0, 0.0, 0.0 ], [ 3.0, -3.0, 0.0, 34.0, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, 0.0, 34.0, 3.0 ], [ 0.0, 0.0, 0.0, -0.0, 3.0, 28.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.2, -4.8, -4.2, -1.5, 0.0, -0.0 ], [ -4.8, 13.2, -4.2, 1.5, 0.0, -0.0 ], [ -4.2, -4.2, 12.7, -0.0, 0.0, 0.0 ], [ -1.5, 1.5, -0.0, 29.5, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, -0.0, 29.5, -3.0 ], [ -0.0, -0.0, 0.0, 0.0, -3.0, 36.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 0.0, 0.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.6025, -0.6025, 0.0, 0.11791, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.11791, -0.6025 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6025, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Ba3Co3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.35450351, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19086.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19087", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19087" }, { "name": "ICSD", "value": "245538" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19087" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium dicobalt hexaoxoantimonate(V)" ], "chemicalFormula": "Na3Co2SbO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.8759176799095085, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 137.78758578320145, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8243180327083344, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9080000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5000000166666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na3Co2Sb1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.82625932, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19087.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19088", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19088" }, { "name": "ICSD", "value": "78163" }, { "name": "ICSD", "value": "78164" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19088" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium vanadium oxide (1/1/2.8)" ], "chemicalFormula": "Ba5V5O14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.253437630733978, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 368.3459793446046, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8311371090624995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025328131224993555, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07299999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29165801666666663, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba5V5O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -173.82536918, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19088.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19089", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19089" }, { "name": "ICSD", "value": "26939" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19089" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt uranate" ], "chemicalFormula": "UCoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.885687018115974, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 152.01912976971846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8731228891666674, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4455999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.499999975, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Co2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.40419574, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19089.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1909", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1909" }, { "name": "ICSD", "value": "657962" }, { "name": "ICSD", "value": "150961" }, { "name": "ICSD", "value": "104660" }, { "name": "ICSD", "value": "170775" }, { "name": "ICSD", "value": "641406" }, { "name": "ICSD", "value": "641407" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1909" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum magnesium (1/2)" ], "chemicalFormula": "LaMg2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.677356367491686, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 169.34814312652384, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13149419916666658, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0038307183333325945, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1833333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 58.0, 26.0, 26.0, 0.0, 0.0, 0.0 ], [ 26.0, 58.0, 26.0, 0.0, 0.0, 0.0 ], [ 26.0, 26.0, 58.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 22.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 23.9, -7.4, -7.4, 0.0, 0.0, 0.0 ], [ -7.4, 23.9, -7.4, 0.0, 0.0, 0.0 ], [ -7.4, -7.4, 23.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 45.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 45.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 45.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La2Mg4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.01488986, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1909.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19090", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19090" }, { "name": "ICSD", "value": "163978" }, { "name": "ICSD", "value": "163979" }, { "name": "ICSD", "value": "163980" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19090" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese telluro(IV)molybdate" ], "chemicalFormula": "MnTeMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.7472330992520435, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 261.97550355820823, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9203498422043674, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009274871250001482, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.375, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5555555555555556, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12", "name": "Space Group" }, { "scalars": 18, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn2Te2Mo2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -121.26959858, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19090.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19091", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19091" }, { "name": "ICSD", "value": "109296" }, { "name": "ICSD", "value": "61633" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19091" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium(II) oxide", "Chromium oxide (1/1.01)" ], "chemicalFormula": "CrO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.156662493487967, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 21.89578517993791, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.622321430625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3350141658333339, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.99999975, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.10343604, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19091.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19092", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19092" }, { "name": "ICSD", "value": "15851" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19092" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt tungstate", "Krasnoselskite" ], "chemicalFormula": "CoWO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.420853646191583, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 137.29009335335462, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9399482633333338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3735, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5000000083333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co2W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.83363882, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19092.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19093", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19093" }, { "name": "ICSD", "value": "245142" }, { "name": "ICSD", "value": "169535" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19093" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium nickel(III) uranium(IV) oxide", "Dibarium nickel uranate" ], "chemicalFormula": "Ba2UNiO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.379535339453568, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 150.17183451150797, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0383663222500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6326999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2U1Ni1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.54416102, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19093.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19094", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19094" }, { "name": "ICSD", "value": "1504" }, { "name": "ICSD", "value": "56003" }, { "name": "ICSD", "value": "74705" }, { "name": "ICSD", "value": "66665" }, { "name": "ICSD", "value": "4110" }, { "name": "ICSD", "value": "34416" }, { "name": "ICSD", "value": "34417" }, { "name": "ICSD", "value": "34418" }, { "name": "ICSD", "value": "34419" }, { "name": "ICSD", "value": "34420" }, { "name": "ICSD", "value": "34421" }, { "name": "ICSD", "value": "27482" }, { "name": "ICSD", "value": "10141" }, { "name": "ICSD", "value": "24926" }, { "name": "ICSD", "value": "89471" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19094" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Vanadium(IV) oxide", "Vanadium(IV) oxide - doped with chromium", "Vanadium(IV) oxide - Cr-doped", "Vanadium(IV) oxide - HT", "Vanadium(IV) oxide - Al-doped", "Vanadium(IV) oxide - chromium doped", "Vanadium(IV) oxide - Cr-doped, HT", "Vanadium(IV) oxide - M3" ], "chemicalFormula": "VO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.450357711376464, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.78833810805627, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4876246541666673, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8765000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33306145000000004, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 407.0, 170.0, 170.0, 0.0, 0.0, 0.0 ], [ 170.0, 314.0, 194.0, 0.0, 0.0, 0.0 ], [ 170.0, 194.0, 314.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 225.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 127.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 127.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 3.4, -1.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, 5.5, -2.8, 0.0, 0.0, 0.0 ], [ -1.1, -2.8, 5.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 233.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 232.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 108.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 234.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 129.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.98, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.30040576, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19094.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19096", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19096" }, { "name": "ICSD", "value": "72625" }, { "name": "ICSD", "value": "40708" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19096" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium vanadate(IV)" ], "chemicalFormula": "Ba2VO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.07061828829627, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 510.3397409316057, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.939157011428572, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5244999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1428571714285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8V4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -195.02559278, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19096.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19097", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19097" }, { "name": "ICSD", "value": "34474" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19097" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron(III) borate" ], "chemicalFormula": "FeBO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.084914299109266, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 93.21505794999574, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.363246906083332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6988999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.00000009, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 367.0, 135.0, 99.0, 22.0, 0.0, 0.0 ], [ 135.0, 367.0, 99.0, -22.0, 0.0, 0.0 ], [ 99.0, 99.0, 224.0, 0.0, 0.0, 0.0 ], [ 22.0, -22.0, 0.0, 79.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 79.0, 22.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.0, 116.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.5, -1.1, -1.1, -1.3, 0.0, 0.0 ], [ -1.1, 3.5, -1.1, 1.3, 0.0, 0.0 ], [ -1.1, -1.1, 5.4, 0.0, 0.0, 0.0 ], [ -1.3, 1.3, 0.0, 13.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.3, -2.6 ], [ 0.0, 0.0, 0.0, 0.0, -2.6, 9.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 167.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.54, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe2B2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.84500806, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19097.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19098", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19098" }, { "name": "ICSD", "value": "171985" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19098" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium calcium tungstate", "Perovskite, double" ], "chemicalFormula": "Ba2CaWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.377787276946283, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 154.8035277008208, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0394015707499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 4.221000000192987e-06, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3243, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Ca1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.25384672, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19098.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-191", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-191" }, { "name": "ICSD", "value": "650530" }, { "name": "ICSD", "value": "650535" }, { "name": "ICSD", "value": "650536" }, { "name": "ICSD", "value": "650541" }, { "name": "ICSD", "value": "105972" }, { "name": "ICSD", "value": "105973" }, { "name": "ICSD", "value": "650527" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-191" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Rhodium yttrium (1/1)" ], "chemicalFormula": "YRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.797624499525952, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 40.84708261906134, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8582779250000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 176.0, 75.0, 75.0, 0.0, 0.0, 0.0 ], [ 75.0, 176.0, 75.0, 0.0, 0.0, 0.0 ], [ 75.0, 75.0, 176.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 38.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 38.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 38.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.6, -2.3, -2.3, 0.0, 0.0, 0.0 ], [ -2.3, 7.6, -2.3, 0.0, 0.0, 0.0 ], [ -2.3, -2.3, 7.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 26.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 26.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y1Rh1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.53404229, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-191.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1910", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1910" }, { "name": "ICSD", "value": "621600" }, { "name": "ICSD", "value": "621605" }, { "name": "ICSD", "value": "603846" }, { "name": "ICSD", "value": "621610" }, { "name": "ICSD", "value": "621612" }, { "name": "ICSD", "value": "621581" }, { "name": "ICSD", "value": "601326" }, { "name": "ICSD", "value": "621615" }, { "name": "ICSD", "value": "603832" }, { "name": "ICSD", "value": "621619" }, { "name": "ICSD", "value": "658126" }, { "name": "ICSD", "value": "621622" }, { "name": "ICSD", "value": "102231" }, { "name": "ICSD", "value": "102232" }, { "name": "ICSD", "value": "600410" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1910" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cerium nickel (1/5)" ], "chemicalFormula": "CeNi5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.791109253090767, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 81.89881689057758, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34174987999999945, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0018924, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 230.0, 120.0, 93.0, 0.0, -0.0, 0.0 ], [ 120.0, 230.0, 93.0, -0.0, 0.0, 0.0 ], [ 93.0, 93.0, 285.0, -0.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 65.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 65.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 55.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.3, -2.8, -1.1, -0.0, 0.0, 0.0 ], [ -2.8, 6.3, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, -1.1, 4.3, 0.0, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, 15.3, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 15.3, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, -0.0, 18.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 151.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 150.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 151.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ce1Ni5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.87648279, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1910.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19100", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19100" }, { "name": "ICSD", "value": "72816" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19100" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium calcium molybdate - alpha" ], "chemicalFormula": "Sr2CaMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.552763528840321, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 297.07749048005564, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.904564110749999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06496467349999957, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2527, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Ca2Mo2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.28598068, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19100.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19101", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19101" }, { "name": "ICSD", "value": "69315" }, { "name": "ICSD", "value": "62760" }, { "name": "ICSD", "value": "69323" }, { "name": "ICSD", "value": "69324" }, { "name": "ICSD", "value": "72630" }, { "name": "ICSD", "value": "62425" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19101" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dierbium niccolate", "Dierbium barium niccolate", "Barium nickel dierbium oxide", "Dierbium barium nickel oxide" ], "chemicalFormula": "BaEr2NiO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.199587669202874, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.64253365521515, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.09478650736111, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008772192361111486, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.264, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22222228888888887, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Er2Ni1O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.69851405, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19101.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19102", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19102" }, { "name": "ICSD", "value": "69849" }, { "name": "ICSD", "value": "74419" }, { "name": "ICSD", "value": "74420" }, { "name": "ICSD", "value": "74421" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19102" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Distrontium ferrate(IV)", "Distrontium iron(IV) oxide" ], "chemicalFormula": "Sr2FeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.106824439722977, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 95.94928276728754, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5967980592857147, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5714287428571428, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 195.0, 60.0, 74.0, -0.0, 0.0, 0.0 ], [ 60.0, 195.0, 74.0, 0.0, 0.0, 0.0 ], [ 74.0, 74.0, 199.0, -0.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 59.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 59.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 70.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.2, -1.2, -1.8, 0.0, 0.0, 0.0 ], [ -1.2, 6.2, -1.8, -0.0, 0.0, 0.0 ], [ -1.8, -1.8, 6.4, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 16.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.8, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 14.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr2Fe1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.20648078, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19102.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19103", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19103" }, { "name": "ICSD", "value": "240965" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19103" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium chromium(III) diphosphate(V)" ], "chemicalFormula": "LiCrP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.92253104842194, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 264.638425791774, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.684281187721861, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7339, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27272731363636366, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Cr2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.0090644, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19103.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19104", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19104" }, { "name": "ICSD", "value": "16163" }, { "name": "ICSD", "value": "261838" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19104" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium ytterbium ditungstate", "Lithium ytterbium bis(tungstate)" ], "chemicalFormula": "YbLi(WO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.1608055424968, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 313.3595544960888, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.424460430416667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8205, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.083333325, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Yb2W4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -167.22628615, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19104.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19105", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19105" }, { "name": "ICSD", "value": "98673" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19105" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium molybdenum trioxide nitride" ], "chemicalFormula": "Na3MoNO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8519789463479994, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 264.237486275066, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6737907326412511, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015782773749988266, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5654, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmn2_1", "name": "Space Group" }, { "scalars": 31, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na6Mo2N2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.62472916, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19105.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19107", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19107" }, { "name": "ICSD", "value": "74602" }, { "name": "ICSD", "value": "281581" }, { "name": "ICSD", "value": "84654" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19107" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium manganese vanadate(V)", "Lithium manganese vanadate", "Lithium manganese vanadium oxide" ], "chemicalFormula": "LiMnVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.527421687624691, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 166.4748009809035, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3863142103341866, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2182, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7142857571428571, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Mn2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.84051673, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19107.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19108", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19108" }, { "name": "ICSD", "value": "51616" }, { "name": "ICSD", "value": "97746" }, { "name": "ICSD", "value": "51615" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19108" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium manganese tungstate", "Dicalcium mangano(II)tungstate" ], "chemicalFormula": "Ca2MnWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.4839093380296795, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 251.28356833043648, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.787791761983931, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3282000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49999767500000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca4Mn2W2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -146.72270588, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19108.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19109", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19109" }, { "name": "ICSD", "value": "40864" }, { "name": "ICSD", "value": "412736" }, { "name": "ICSD", "value": "201794" }, { "name": "ICSD", "value": "201795" }, { "name": "ICSD", "value": "412740" }, { "name": "ICSD", "value": "412741" }, { "name": "ICSD", "value": "412737" }, { "name": "ICSD", "value": "4266" }, { "name": "ICSD", "value": "412738" }, { "name": "ICSD", "value": "38062" }, { "name": "ICSD", "value": "98063" }, { "name": "ICSD", "value": "98064" }, { "name": "ICSD", "value": "412739" }, { "name": "ICSD", "value": "168184" }, { "name": "ICSD", "value": "168996" }, { "name": "ICSD", "value": "412734" }, { "name": "ICSD", "value": "40863" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19109" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron(III) phosphate(V) - alpha", "Iron(III) phosphate(V)", "Iron phosphate", "Iron phosphate - alpha", "Rodolicoite" ], "chemicalFormula": "FePO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7779029130877158, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 270.4591703094386, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4254967144047623, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003841773194457332, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7024, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8333332611111112, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3_121", "name": "Space Group" }, { "scalars": 152, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe3P3O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.85742763, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19109.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1911", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1911" }, { "name": "ICSD", "value": "622240" }, { "name": "ICSD", "value": "622246" }, { "name": "ICSD", "value": "622247" }, { "name": "ICSD", "value": "622248" }, { "name": "ICSD", "value": "622217" }, { "name": "ICSD", "value": "102284" }, { "name": "ICSD", "value": "102285" }, { "name": "ICSD", "value": "622223" }, { "name": "ICSD", "value": "622229" }, { "name": "ICSD", "value": "622239" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1911" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium tin (1/3)" ], "chemicalFormula": "CeSn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.835170288648269, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 105.1713960300829, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5326392649999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002777425, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce1Sn3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.09955591, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1911.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19110", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19110" }, { "name": "ICSD", "value": "411744" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19110" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium chromium(II) diphosphate(V)" ], "chemicalFormula": "BaCrP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9334870930163732, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 306.7090454245848, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.905095835449134, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0648000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3636363772727273, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Cr2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -163.90287129, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19110.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19111", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19111" }, { "name": "ICSD", "value": "88864" }, { "name": "ICSD", "value": "88354" }, { "name": "ICSD", "value": "89411" }, { "name": "ICSD", "value": "89412" }, { "name": "ICSD", "value": "89413" }, { "name": "ICSD", "value": "92954" }, { "name": "ICSD", "value": "59345" }, { "name": "ICSD", "value": "409210" }, { "name": "ICSD", "value": "88861" }, { "name": "ICSD", "value": "88862" }, { "name": "ICSD", "value": "88863" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19111" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium vanadium(IV) vanadium oxide", "Sodium vanadium(IV) vanadium oxide - alpha", "Sodium vanadium oxide (1/2/5) - alpha'", "Sodium vanado(IV)vanadate - alpha'", "Sodium vanadium(IV) vanadium oxide - alpha'" ], "chemicalFormula": "NaV2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.239247257859163, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 210.0452349232312, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4042531107812497, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025129155624979305, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5146999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12500000625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2V4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.00913199, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19111.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19112", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19112" }, { "name": "ICSD", "value": "23507" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19112" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron sulfate(VI) - alpha" ], "chemicalFormula": "FeSO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.471793655281567, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 145.31306134047412, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0502897181770834, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001334003749922985, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1086, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666666083333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe2S2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.85427534, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19112.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19113", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19113" }, { "name": "ICSD", "value": "500" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19113" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt trioxotellurate(IV)" ], "chemicalFormula": "CoTeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.302049733816027, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 247.18847108057037, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.438008597750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04573930500000056, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1368, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.59999996, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co4Te4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.07296976, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19113.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19114", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19114" }, { "name": "ICSD", "value": "160109" }, { "name": "ICSD", "value": "160110" }, { "name": "ICSD", "value": "98733" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19114" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium niccolotungstate(VI)", "Dicalcium nickel tungstate" ], "chemicalFormula": "Ca2NiWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.815600820513519, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 239.09621310928685, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5568755942499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2941, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20000034000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca4Ni2W2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.37365491, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19114.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19115", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19115" }, { "name": "ICSD", "value": "92352" }, { "name": "ICSD", "value": "92353" }, { "name": "ICSD", "value": "92330" }, { "name": "ICSD", "value": "92336" }, { "name": "ICSD", "value": "92337" }, { "name": "ICSD", "value": "92338" }, { "name": "ICSD", "value": "92339" }, { "name": "ICSD", "value": "92340" }, { "name": "ICSD", "value": "92341" }, { "name": "ICSD", "value": "92342" }, { "name": "ICSD", "value": "92343" }, { "name": "ICSD", "value": "92344" }, { "name": "ICSD", "value": "92346" }, { "name": "ICSD", "value": "92347" }, { "name": "ICSD", "value": "92348" }, { "name": "ICSD", "value": "92349" }, { "name": "ICSD", "value": "92350" }, { "name": "ICSD", "value": "92351" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19115" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium iron(IV) trioxide - orthorhombic", "Calcium ferrate(IV)" ], "chemicalFormula": "CaFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.265095841610242, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 224.13259915566007, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.341538668749999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.799083955, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4Fe4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -128.53654544, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19115.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19116", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19116" }, { "name": "ICSD", "value": "380254" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19116" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium distrontium molybdate" ], "chemicalFormula": "Sr2CaMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.723391458861098, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 286.3458545998059, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9695287842499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5544999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Ca2Mo2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -135.58527415, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19116.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19117", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19117" }, { "name": "ICSD", "value": "40270" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19117" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium molybdenum oxide (4/1/5)" ], "chemicalFormula": "Li4MoO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6539621390417443, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 185.14337361761957, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.306681487125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li8Mo2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.39946971, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19117.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19118", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19118" }, { "name": "ICSD", "value": "202973" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19118" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium cobalt dineodymium oxide" ], "chemicalFormula": "BaNd2CoO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.839010185701907, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 137.12141218185718, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0184828856944446, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03508076990740783, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000600000000000378, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3332952, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Nd2Co1O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.02892578, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19118.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19119", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19119" }, { "name": "ICSD", "value": "152440" }, { "name": "ICSD", "value": "152441" }, { "name": "ICSD", "value": "152442" }, { "name": "ICSD", "value": "152443" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19119" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium niccoloosmate" ], "chemicalFormula": "Sr2NiOsO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.87826953694821, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 125.57600256863552, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.19259366225, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Ni1Os1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.52383807, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19119.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1912", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1912" }, { "name": "ICSD", "value": "58384" }, { "name": "ICSD", "value": "150570" }, { "name": "ICSD", "value": "605988" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1912" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver zinc (1/1)", "Silver zinc (1/1) - beta", "Silver zinc (1/1) - HP" ], "chemicalFormula": "ZnAg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.842334316446001, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 32.54044966234097, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.034365569999999845, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006977487631579127, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Zn1Ag1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -4.1726338, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1912.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19120", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19120" }, { "name": "ICSD", "value": "18117" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19120" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium chromate - alpha, HT" ], "chemicalFormula": "MgCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0523389291155842, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 152.65110285980347, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2134398408333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4743999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg2Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.86548203, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19120.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19121", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19121" }, { "name": "ICSD", "value": "88368" }, { "name": "ICSD", "value": "88369" }, { "name": "ICSD", "value": "9395" }, { "name": "ICSD", "value": "78078" }, { "name": "ICSD", "value": "15606" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19121" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium vanadate", "Terbium vanadate - LT", "Wakefieldite-(Tb)" ], "chemicalFormula": "TbVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.440911441558188, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 167.16411696383796, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.226762591944444, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9828, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.63183446, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19121.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19122", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19122" }, { "name": "ICSD", "value": "39593" }, { "name": "ICSD", "value": "74006" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19122" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Taikanite", "Distrontium barium dimanganese(III) dioxide tetrakis(catena-silicate)", "Barium distrontium dimangano(III)tetrasilicate" ], "chemicalFormula": "BaSr2Mn2(Si2O7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.125232648368828, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 305.4320406852117, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1185039792251565, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000590581376812338, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6195999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34782605217391305, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2", "name": "Space Group" }, { "scalars": 5, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ba1Sr2Mn2Si4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -172.94409978, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19122.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19123", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19123" }, { "name": "ICSD", "value": "40218" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19123" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium lithium vanadate" ], "chemicalFormula": "Rb2LiVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.388812879237648, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 286.9629477088408, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3827692312499993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.965, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Li2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.46087657, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19123.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19124", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19124" }, { "name": "ICSD", "value": "98090" }, { "name": "ICSD", "value": "55667" }, { "name": "ICSD", "value": "86647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19124" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricalcium dimanganate(IV)" ], "chemicalFormula": "Ca3Mn2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.074794451097031, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 139.41320286607444, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.615645805285718, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.058211570555554815, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5041829083333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca3Mn2O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.97351542, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19124.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19125", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19125" }, { "name": "ICSD", "value": "73101" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19125" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasodium dioxodinitridotungstate" ], "chemicalFormula": "Na4W(NO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.925078559525792, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 284.1358140030943, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1272689185844444, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15591257296296224, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9524000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na8W2N4O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.75268202, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19125.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19126", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19126" }, { "name": "ICSD", "value": "93786" }, { "name": "ICSD", "value": "26979" }, { "name": "ICSD", "value": "90461" }, { "name": "ICSD", "value": "96405" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19126" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium chromate(V)", "Neodymium chromium(V) oxide", "Neodymium(II) chromate" ], "chemicalFormula": "NdCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.8487422138389356, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 178.24478573033667, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7536121599999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2471000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666668333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.69388154, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19126.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19127", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19127" }, { "name": "ICSD", "value": "181752" }, { "name": "ICSD", "value": "151617" }, { "name": "ICSD", "value": "157603" }, { "name": "ICSD", "value": "169377" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19127" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium iron(III) molybdenum(V) oxide", "Distrontium ferro(III)molybdate(V) - ordered", "Distrontium ferromolybdate(V)", "Distrontium iron molybdenum hexaoxide" ], "chemicalFormula": "Sr2FeMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.458155965177899, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.69612074066382, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5911425467499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029835470000001862, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.59999972, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Fe1Mo1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.73810374, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19127.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19128", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19128" }, { "name": "ICSD", "value": "43458" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19128" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Cobalt oxide" ], "chemicalFormula": "CoO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.105816210712879, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.739901835070995, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3233908481250003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006643892499999637, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7120000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 183.0, 116.0, 98.0, 0.0, 0.0, 0.0 ], [ 116.0, 183.0, 98.0, 0.0, 0.0, 0.0 ], [ 98.0, 98.0, 178.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 29.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 29.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 33.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 10.1, -4.8, -2.9, 0.0, 0.0, 0.0 ], [ -4.8, 10.1, -2.9, 0.0, 0.0, 0.0 ], [ -2.9, -2.9, 8.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 34.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 34.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 29.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.24134, 0.0 ], [ 0.0, 0.0, 0.0, -0.24134, 0.0, 0.0 ], [ -0.15156, -0.15156, 0.82715, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.82715, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Co2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.23218036, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19128.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1913", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1913" }, { "name": "ICSD", "value": "103289" }, { "name": "ICSD", "value": "103290" }, { "name": "ICSD", "value": "630974" }, { "name": "ICSD", "value": "630967" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1913" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium platinum (1/3)" ], "chemicalFormula": "ErPt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 18.091620197012354, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.06920388407144, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0588537999999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.96960079, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1913.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19130", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19130" }, { "name": "ICSD", "value": "20098" }, { "name": "ICSD", "value": "250222" }, { "name": "ICSD", "value": "260175" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19130" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium sodium iron cyclo-tetrasilicate", "Potassium sodium iron(II) tetrasilicate", "Dipotassium disodium diiron bis(tetrasilicate)", "Fenaksite" ], "chemicalFormula": "KNaFe(Si2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.64450143113101, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 490.1165653177372, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9470363895588227, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9975, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23529411176470588, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K2Na2Fe2Si8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -244.54646547, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19130.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19131", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19131" }, { "name": "ICSD", "value": "94318" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19131" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium manganese borate" ], "chemicalFormula": "LiMnBO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.177033451343327, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 189.240243641388, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5273534382371077, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5635999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8333333333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6", "name": "Space Group" }, { "scalars": 174, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li3Mn3B3O9", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -131.78914967, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19131.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19132", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19132" }, { "name": "ICSD", "value": "280305" }, { "name": "ICSD", "value": "169667" }, { "name": "ICSD", "value": "169668" }, { "name": "ICSD", "value": "169669" }, { "name": "ICSD", "value": "280911" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19132" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury tungstate - NP", "Mercury tungstate", "Mercury tungstate - RT, NP" ], "chemicalFormula": "HgWO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.546465158540585, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 174.25484553845058, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6512427941666654, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02045511624999996, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2798999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg2W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.50441296, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19132.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19133", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19133" }, { "name": "ICSD", "value": "2504" }, { "name": "ICSD", "value": "26894" }, { "name": "ICSD", "value": "15604" }, { "name": "ICSD", "value": "174549" }, { "name": "ICSD", "value": "246708" }, { "name": "ICSD", "value": "78074" }, { "name": "ICSD", "value": "36060" }, { "name": "ICSD", "value": "246709" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19133" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Wakefieldite-(Y)", "Yttrium vanadate", "Yttrium vanadate(V)" ], "chemicalFormula": "YVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.069883217594306, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 166.3401406020592, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2064525133333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9705, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 284.0, 81.0, 81.0, 0.0, 0.0, 0.0 ], [ 81.0, 218.0, 44.0, 0.0, 0.0, 0.0 ], [ 81.0, 44.0, 218.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 43.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 43.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.3, -1.3, -1.3, 0.0, 0.0, 0.0 ], [ -1.3, 5.2, -0.6, 0.0, 0.0, 0.0 ], [ -1.3, -0.6, 5.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 55.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 23.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 23.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 126.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.98, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.07130683, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19133.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19134", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19134" }, { "name": "ICSD", "value": "411743" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19134" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium chromium(II) diphosphate(V)" ], "chemicalFormula": "CaCrP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.177033159449599, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 278.0784864660883, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8871526099945886, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 8.121681818096249e-05, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9342, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3636363590909091, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2Cr2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -163.65192475, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19134.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19135", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19135" }, { "name": "ICSD", "value": "35730" }, { "name": "ICSD", "value": "409092" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19135" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dinickel cyclo-tetraphosphate(V)" ], "chemicalFormula": "Ni(PO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3362730970199457, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 431.30127274606235, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.330590974854497, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4417, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni4P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -243.19298136, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19135.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19136", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19136" }, { "name": "ICSD", "value": "160561" }, { "name": "ICSD", "value": "160562" }, { "name": "ICSD", "value": "96455" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19136" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium triiron(III) tetrakis(borate)" ], "chemicalFormula": "TbFe3(BO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.5362836305912175, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.61324100191084, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6680874069166665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0013017364687506472, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3623, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.750000035, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R32", "name": "Space Group" }, { "scalars": 155, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tb1Fe3B4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -152.68543535, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19136.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19137", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19137" }, { "name": "ICSD", "value": "71540" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19137" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium manganese bis(selenate(IV))" ], "chemicalFormula": "K2Mn(SeO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.580646227587701, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.49646063448762, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7826996215478914, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6293, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45454546363636367, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Mn1Se2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.66440533, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19137.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19138", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19138" }, { "name": "ICSD", "value": "30661" }, { "name": "ICSD", "value": "175" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19138" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Barium niccolate(IV)", "Barium nickel(IV) oxide" ], "chemicalFormula": "BaNiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.933640310760918, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 136.5780065950672, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7407363807499998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0001226630000008555, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4691999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 152.0, 58.0, 30.0, 0.0, 0.0, 0.0 ], [ 58.0, 152.0, 30.0, 0.0, 0.0, 0.0 ], [ 30.0, 30.0, 231.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 47.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.8, -2.8, -0.6, 0.0, 0.0, -0.0 ], [ -2.8, 7.8, -0.6, 0.0, 0.0, -0.0 ], [ -0.6, -0.6, 4.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 234.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 234.8, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 21.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 15.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba2Ni2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.8866595, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19138.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19139", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19139" }, { "name": "ICSD", "value": "248080" }, { "name": "ICSD", "value": "82362" }, { "name": "ICSD", "value": "44622" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19139" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dimagnesium trimolybdate(IV)", "Dimagnesium octaoxotrimolybdate(IV)", "Dimagnesium trimolybdenum(IV) oxide" ], "chemicalFormula": "Mg2Mo3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.766440568255548, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 323.59414093164975, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.382002138461539, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0514749580768985, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002100000000000435, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46153845, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg4Mo6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -180.02609086, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19139.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1914", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1914" }, { "name": "ICSD", "value": "104032" }, { "name": "ICSD", "value": "635661" }, { "name": "ICSD", "value": "104031" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1914" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gallium yttrium (2/1)" ], "chemicalFormula": "YGa2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.954497092232434, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 63.680799357849835, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6629152999999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.333333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 174.0, 55.0, 33.0, 0.0, 0.0, 0.0 ], [ 55.0, 174.0, 33.0, 0.0, 0.0, 0.0 ], [ 33.0, 33.0, 100.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 54.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 54.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 60.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.6, -1.8, -1.6, 0.0, 0.0, -0.0 ], [ -1.8, 6.6, -1.6, 0.0, 0.0, -0.0 ], [ -1.6, -1.6, 11.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.5, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 18.5, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 16.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y1Ga2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.51863987, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1914.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19140", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19140" }, { "name": "ICSD", "value": "108935" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19140" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Tripotassium manganate(V) - beta" ], "chemicalFormula": "K3MnO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5466424576406186, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 154.03419240287363, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7834512171674142, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9806000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2499999875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.222065, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.222065, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.90686 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.259998, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "K3Mn1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.97573615, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19140.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19141", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19141" }, { "name": "ICSD", "value": "6153" }, { "name": "ICSD", "value": "35367" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19141" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexapotassium dicobaltate(IV)" ], "chemicalFormula": "K6Co2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.710457169349284, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 569.0852562086856, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5884118699166658, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0823, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.66666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K12Co4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.04866818, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19141.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19142", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19142" }, { "name": "ICSD", "value": "24321" }, { "name": "ICSD", "value": "81994" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19142" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dimanganese divanadate - HT", "Dimanganese divanadate(V) - beta, HT" ], "chemicalFormula": "Mn2V2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.669235091198406, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.517620797496, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.33730505758442, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.204, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9090909818181818, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2V2O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.09152434, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19142.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19143", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19143" }, { "name": "ICSD", "value": "260062" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19143" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dicobalt(II) bis(arsenate(V))" ], "chemicalFormula": "BaCo2(AsO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.9275090630167755, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.62829131427318, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.000022041538462, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1212000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46153845384615383, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Co2As2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.58127003, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19143.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19144", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19144" }, { "name": "ICSD", "value": "300230" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19144" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium ditungstate" ], "chemicalFormula": "Rb2W2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.0185190253757455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 359.01375324766065, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.280652726250001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.423, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.363636363636363e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4W4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -147.73357228, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19144.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19145", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19145" }, { "name": "ICSD", "value": "28481" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19145" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetracalcium hexaaluminate tungstate" ], "chemicalFormula": "Ca4Al6WO16", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9891630461035423, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 423.3235737857779, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2854847159259255, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04464221509259225, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8914999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca4Al6W1O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -195.53078256, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19145.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19146", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19146" }, { "name": "ICSD", "value": "40920" }, { "name": "ICSD", "value": "23809" }, { "name": "ICSD", "value": "28386" }, { "name": "ICSD", "value": "24607" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19146" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead chromate", "Crocoite" ], "chemicalFormula": "CrPbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.727997817908151, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 374.7736887707055, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.748224440416666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0326000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4Pb4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -154.99198779, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19146.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19147", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19147" }, { "name": "ICSD", "value": "173985" }, { "name": "ICSD", "value": "61067" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19147" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel carbonate", "Gaspeite" ], "chemicalFormula": "NiCO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.233881126574212, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 93.11068651646677, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5468604825, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4031000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 271.0, 90.0, 71.0, 17.0, 0.0, 0.0 ], [ 90.0, 271.0, 71.0, -17.0, -0.0, 0.0 ], [ 71.0, 71.0, 160.0, -0.0, -0.0, 0.0 ], [ 17.0, -17.0, -0.0, 56.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, 56.0, 17.0 ], [ 0.0, 0.0, 0.0, -0.0, 17.0, 90.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.6, -1.2, -1.5, -1.7, -0.0, -0.0 ], [ -1.2, 4.6, -1.5, 1.7, 0.0, -0.0 ], [ -1.5, -1.5, 7.6, 0.0, 0.0, 0.0 ], [ -1.7, 1.7, -0.0, 18.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 18.8, -3.5 ], [ -0.0, -0.0, 0.0, 0.0, -3.5, 11.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.64, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni2C2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.54525188, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19147.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19148", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19148" }, { "name": "ICSD", "value": "61038" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19148" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dipotassium oxomanganate(II)" ], "chemicalFormula": "K2Mn2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2754773808778537, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 239.35741595934903, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7625375197755164, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4197000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4285715571428572, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 91.0, 53.0, 35.0, 0.0, -6.0, 0.0 ], [ 53.0, 97.0, 44.0, 0.0, 6.0, 0.0 ], [ 35.0, 44.0, 99.0, 0.0, -2.0, 0.0 ], [ 0.0, 0.0, 0.0, 28.0, 0.0, -4.0 ], [ -6.0, 6.0, -2.0, 0.0, 16.0, 0.0 ], [ 0.0, 0.0, 0.0, -4.0, 0.0, 34.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.9, -9.4, -1.9, 0.0, 10.0, 0.0 ], [ -9.4, 18.2, -5.0, 0.0, -10.6, 0.0 ], [ -1.9, -5.0, 13.0, 0.0, 2.4, 0.0 ], [ 0.0, 0.0, 0.0, 36.3, 0.0, 4.4 ], [ 10.0, -10.6, 2.4, 0.0, 70.4, 0.0 ], [ 0.0, 0.0, 0.0, 4.4, 0.0, 30.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.82, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K4Mn4O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.3845191, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19148.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19149", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19149" }, { "name": "ICSD", "value": "415072" }, { "name": "ICSD", "value": "85317" }, { "name": "ICSD", "value": "153372" }, { "name": "ICSD", "value": "154172" }, { "name": "ICSD", "value": "26609" }, { "name": "ICSD", "value": "159388" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19149" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium nickel dioxide", "Sodium dioxoniccolate(III)", "Sodium niccolate(III)", "Sodium nickel(III) oxide - LT" ], "chemicalFormula": "NaNiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.635043100489496, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 40.727417310408704, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2191856293750005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5083000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.250000025, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 192.0, 48.0, 47.0, 0.0, -8.0, 0.0 ], [ 48.0, 243.0, 58.0, 0.0, -12.0, 0.0 ], [ 47.0, 58.0, 170.0, 0.0, -5.0, 0.0 ], [ 0.0, 0.0, 0.0, 79.0, 0.0, -16.0 ], [ -8.0, -12.0, -5.0, 0.0, 59.0, 0.0 ], [ 0.0, 0.0, 0.0, -16.0, 0.0, 60.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.7, -0.8, -1.3, 0.0, 0.5, 0.0 ], [ -0.8, 4.6, -1.3, 0.0, 0.7, 0.0 ], [ -1.3, -1.3, 6.7, 0.0, 0.1, 0.0 ], [ 0.0, 0.0, 0.0, 13.4, 0.0, 3.7 ], [ 0.5, 0.7, 0.1, 0.0, 17.0, 0.0 ], [ 0.0, 0.0, 0.0, 3.7, 0.0, 17.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na1Ni1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.26920278, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19149.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1915", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1915" }, { "name": "ICSD", "value": "391328" }, { "name": "ICSD", "value": "391330" }, { "name": "ICSD", "value": "42530" }, { "name": "ICSD", "value": "30446" }, { "name": "ICSD", "value": "613906" }, { "name": "ICSD", "value": "613907" }, { "name": "ICSD", "value": "160788" }, { "name": "ICSD", "value": "160791" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1915" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron boride (2/1)" ], "chemicalFormula": "Fe2B", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.503606669991389, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.2186410636192, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3125203155555549, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2336849166666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 388.0, 124.0, 124.0, 0.0, 0.0, 0.0 ], [ 124.0, 426.0, 157.0, 0.0, 0.0, 0.0 ], [ 124.0, 157.0, 426.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 155.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 146.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 146.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.0, -0.6, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, 2.8, -0.9, 0.0, 0.0, 0.0 ], [ -0.6, -0.9, 2.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 227.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 145.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 227.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 145.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 228.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 145.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe4B2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.07629168, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1915.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19150", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19150" }, { "name": "ICSD", "value": "78168" }, { "name": "ICSD", "value": "78167" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19150" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium vanadate(IV)" ], "chemicalFormula": "BaVO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.778850857297385, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 339.45334528819546, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.83931453555, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07364429667999417, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.200000012, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba5V5O15", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -181.09417987, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19150.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19151", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19151" }, { "name": "ICSD", "value": "95745" }, { "name": "ICSD", "value": "95746" }, { "name": "ICSD", "value": "95747" }, { "name": "ICSD", "value": "168709" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19151" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium barium cobalt oxide (1/1/4/7)", "Yttrium barium tricobalt cobalt(III) oxide" ], "chemicalFormula": "BaYCo4O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.159459872013941, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 369.4515772232531, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1003652333653857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02283962923076821, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19620000000000015, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999999923076923, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Y2Co8O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -172.55345729, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19151.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19153", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19153" }, { "name": "ICSD", "value": "56518" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19153" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilutetium dimanganate(IV)" ], "chemicalFormula": "Lu2Mn2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.832926710576986, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 242.4396322564603, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.946544843493511, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0081000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.545454540909091, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu4Mn4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -172.10771937, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19153.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19154", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19154" }, { "name": "ICSD", "value": "171001" }, { "name": "ICSD", "value": "9121" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19154" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium diiron(III) oxide", "Barium diiron oxide" ], "chemicalFormula": "Ba(FeO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.506892034405123, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 461.3138474792444, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.239951699999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7429000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4285713964285713, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Fe8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -183.9818791, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19154.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19155", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19155" }, { "name": "ICSD", "value": "2224" }, { "name": "ICSD", "value": "416148" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19155" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury(II) chromate(VI) - alpha", "Mercury chromate" ], "chemicalFormula": "CrHgO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.512549052026424, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 381.45660067074743, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3158997295833335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004571872083336537, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9257, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4Hg4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -131.03038305, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19155.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19156", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19156" }, { "name": "ICSD", "value": "23873" }, { "name": "ICSD", "value": "89994" }, { "name": "ICSD", "value": "10331" }, { "name": "ICSD", "value": "10332" }, { "name": "ICSD", "value": "24129" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19156" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Barium manganate(IV) - LT", "Barium manganate(IV)", "Barium manganate(IV) - 2H", "Barium manganate(IV) - alpha" ], "chemicalFormula": "BaMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.5086176379336225, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.85175622315217, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.472896876217861, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007699808666679964, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9175, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 142.0, 54.0, 22.0, 0.0, 0.0, 0.0 ], [ 54.0, 142.0, 22.0, 0.0, 0.0, 0.0 ], [ 22.0, 22.0, 251.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, -2.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, -2.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 44.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.3, -3.1, -0.4, 0.0, 0.0, -0.0 ], [ -3.1, 8.3, -0.4, 0.0, 0.0, -0.0 ], [ -0.4, -0.4, 4.1, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, -0.0, -525.0, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, -525.0, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 22.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -42.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba2Mn2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.93899207, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19156.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19157", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19157" }, { "name": "ICSD", "value": "150258" }, { "name": "ICSD", "value": "150259" }, { "name": "ICSD", "value": "54919" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19157" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum manganate(III)", "Lanthanum manganate" ], "chemicalFormula": "LaMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.425018889512239, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0074396308511, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0154687497178623, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009543962499989789, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.80000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Mn2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.36265953, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19157.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19158", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19158" }, { "name": "ICSD", "value": "74952" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19158" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimanganese tungstate" ], "chemicalFormula": "Mn3WO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.877227173622549, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 251.26118075707112, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1422857884517925, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0382000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.499999995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn6W2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.73178596, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19158.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19159", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19159" }, { "name": "ICSD", "value": "83258" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19159" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium palladium tungstate - beta" ], "chemicalFormula": "Ca2PdWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.750730828275407, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 134.67782905590886, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1898882247500007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3401851420000126, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17509095, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2Pd1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.07655492, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19159.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1916", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1916" }, { "name": "ICSD", "value": "651755" }, { "name": "ICSD", "value": "150609" }, { "name": "ICSD", "value": "43651" }, { "name": "ICSD", "value": "106038" }, { "name": "ICSD", "value": "651761" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1916" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium antimonide", "Ytterbium antimonide (1/1)" ], "chemicalFormula": "YbSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.535912783983882, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.95920108725174, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6419456949999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26815907729166577, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.7e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.93686477, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1916.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19161", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19161" }, { "name": "ICSD", "value": "98732" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19161" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium cobaltotungstate(VI)" ], "chemicalFormula": "Ca2CoWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.748002257156235, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 242.04661876550657, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6375043187499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9242999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30000002000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca4Co2W2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.23209815, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19161.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19162", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19162" }, { "name": "ICSD", "value": "411083" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19162" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum vanadate - HT" ], "chemicalFormula": "LaVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.4986471000630734, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 187.39802389193812, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.241644237916667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1222000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -97.40868201, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19162.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19163", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19163" }, { "name": "ICSD", "value": "155425" }, { "name": "ICSD", "value": "155745" }, { "name": "ICSD", "value": "155793" }, { "name": "ICSD", "value": "155794" }, { "name": "ICSD", "value": "43219" }, { "name": "ICSD", "value": "23701" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19163" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Strontium tungstate - HP", "Strontium tungstate", "Strontium tungstate - LP", "Strontium tungstate - LP, scheelite phase" ], "chemicalFormula": "SrWO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.042813861538027, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 184.3645738257014, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7513008199999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6571, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 109.0, 53.0, 39.0, 0.0, 0.0, 13.0 ], [ 53.0, 109.0, 39.0, 0.0, 0.0, -13.0 ], [ 39.0, 39.0, 95.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 27.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.0, 0.0 ], [ 13.0, -13.0, 0.0, 0.0, 0.0, 38.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 14.3, -6.6, -3.2, 0.0, 0.0, -7.2 ], [ -6.6, 14.3, -3.2, 0.0, 0.0, 7.2 ], [ -3.2, -3.2, 13.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 37.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 37.7, 0.0 ], [ -7.2, 7.2, 0.0, 0.0, 0.0, 31.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr2W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.46564191, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19163.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19164", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19164" }, { "name": "ICSD", "value": "73067" }, { "name": "ICSD", "value": "85060" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19164" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Didysprosium barium cobalt pentaoxide - LT", "Barium cobalt didysprosium oxide" ], "chemicalFormula": "BaDy2CoO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.830116543861499, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.5090821747093, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1756226334722237, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01604127833333191, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4218000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333323222222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Dy2Co1O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.10800312, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19164.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19165", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19165" }, { "name": "ICSD", "value": "6256" }, { "name": "ICSD", "value": "31202" }, { "name": "ICSD", "value": "31203" }, { "name": "ICSD", "value": "27597" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19165" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium iron closo-decaoxotetrasilicate - I", "Barium iron tetrasilicate", "Barium iron closo-tetrasilicate", "Gillespite I", "Gillespite" ], "chemicalFormula": "BaFe(Si2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2311720726957733, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 956.9210610216218, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1441209165624997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6492000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2499999921875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/ncc", "name": "Space Group" }, { "scalars": 130, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Fe4Si16O40", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -487.97842745, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19165.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19166", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19166" }, { "name": "ICSD", "value": "87773" }, { "name": "ICSD", "value": "75335" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19166" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium nickel platinum(IV) oxide", "Tristrontium nickel platinate" ], "chemicalFormula": "Sr3NiPtO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.632995808369989, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 306.73991017344684, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.236524106590909, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4915999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18181817727272728, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr6Ni2Pt2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -129.44208483, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19166.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19167", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19167" }, { "name": "ICSD", "value": "66277" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19167" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium niccolate" ], "chemicalFormula": "Rb2NiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6788795128020095, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 118.09115879000647, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1864010884999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7811, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40000006, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Ni1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.94234301, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19167.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19168", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19168" }, { "name": "ICSD", "value": "161927" }, { "name": "ICSD", "value": "55953" }, { "name": "ICSD", "value": "167061" }, { "name": "ICSD", "value": "167062" }, { "name": "ICSD", "value": "167063" }, { "name": "ICSD", "value": "167064" }, { "name": "ICSD", "value": "155545" }, { "name": "ICSD", "value": "167066" }, { "name": "ICSD", "value": "167067" }, { "name": "ICSD", "value": "167068" }, { "name": "ICSD", "value": "55965" }, { "name": "ICSD", "value": "55966" }, { "name": "ICSD", "value": "55967" }, { "name": "ICSD", "value": "55968" }, { "name": "ICSD", "value": "55969" }, { "name": "ICSD", "value": "55970" }, { "name": "ICSD", "value": "55971" }, { "name": "ICSD", "value": "55972" }, { "name": "ICSD", "value": "55973" }, { "name": "ICSD", "value": "96038" }, { "name": "ICSD", "value": "167069" }, { "name": "ICSD", "value": "154049" }, { "name": "ICSD", "value": "162001" }, { "name": "ICSD", "value": "180179" }, { "name": "ICSD", "value": "167065" }, { "name": "ICSD", "value": "80370" }, { "name": "ICSD", "value": "90355" }, { "name": "ICSD", "value": "164470" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19168" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum manganese oxide (1/1/3.19)", "Lanthanum manganese oxide (1/1/3.27)", "Lanthanum manganese oxide (1/1/3.26)", "Lanthanum manganese oxide (1/1/3.15)", "Lanthanum manganate(III) - nanocrystalline", "Lanthanum manganate(III) - HT, paramagnetic", "Lanthanum manganese oxide (1/1/3.13)", "Lanthanum manganese oxide (1/1/3.31)", "Lanthanum manganese oxide (1/1/3.29)", "Lanthanum manganese oxide (1/1/3.22)", "Lanthanum manganate(III) - rhombohedral", "Lanthanum trioxomanganate(III)", "Lanthanum manganate(III)", "Lanthanum manganate(III) - HT" ], "chemicalFormula": "LaMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.442868793453031, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.66110776210925, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0139366557178624, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011076056499989662, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Mn2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.34733859, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19168.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19169", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19169" }, { "name": "ICSD", "value": "15611" }, { "name": "ICSD", "value": "78076" }, { "name": "ICSD", "value": "157327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19169" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium vanadate", "Wakefieldite-(Pr)" ], "chemicalFormula": "PrVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.63919634674244, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 183.1539147872774, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1819982899999992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0298999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.39820995, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19169.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19170", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19170" }, { "name": "ICSD", "value": "69186" }, { "name": "ICSD", "value": "69187" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19170" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium nickel(III) oxide", "Praseodymium nickel(III) oxide - HT" ], "chemicalFormula": "PrNiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.140208086732634, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.16420430361744, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3111768967500006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004317849000000429, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19999989, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr2Ni2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.2942927, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19170.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19171", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19171" }, { "name": "ICSD", "value": "67701" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19171" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium iron oxide (1/2/4)" ], "chemicalFormula": "Y(FeO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.855803554000452, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.48301008896759, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5005869735714277, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07926350749999855, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2857143571428573, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y1Fe2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.36135381, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19171.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19172", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19172" }, { "name": "ICSD", "value": "50008" }, { "name": "ICSD", "value": "421064" }, { "name": "ICSD", "value": "29075" }, { "name": "ICSD", "value": "23975" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19172" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium trivanadate", "Potassium closo-trivanadate" ], "chemicalFormula": "KV3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0206697824531283, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 351.7341045448891, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.37999673375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0824, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2V6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -171.42402131, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19172.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19173", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19173" }, { "name": "ICSD", "value": "26938" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19173" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese uranate" ], "chemicalFormula": "UMnO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.285180902604798, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 162.72857048285726, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1543636903898835, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9722, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Mn2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -109.26394422, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19173.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19174", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19174" }, { "name": "ICSD", "value": "408193" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19174" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disilver barium maganese bis(vandate)" ], "chemicalFormula": "BaMnV2(AgO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.155193409366585, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.46735948095287, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1385054801670935, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018090186571426692, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3708, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35714287142857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3", "name": "Space Group" }, { "scalars": 147, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ba1Mn1V2Ag2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.66525153, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19174.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19175", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19175" }, { "name": "ICSD", "value": "73936" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19175" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese diselenate(IV)" ], "chemicalFormula": "MnSe2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9886186500027137, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 243.84241418184996, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5056836388471018, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006101390625000036, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4927, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2Se4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.33831505, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19175.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19176", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19176" }, { "name": "ICSD", "value": "96120" }, { "name": "ICSD", "value": "202277" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19176" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilanthanum nickel ruthenate(IV)", "Lanthanum nickel ruthenium oxide (2/1/1/6)" ], "chemicalFormula": "La2NiRuO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.002395717157042, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 253.0605286147672, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5908021492500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008112986466665362, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40000004999999994, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La4Ni2Ru2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.07797425, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19176.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19177", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19177" }, { "name": "ICSD", "value": "166021" }, { "name": "ICSD", "value": "166022" }, { "name": "ICSD", "value": "166023" }, { "name": "ICSD", "value": "166024" }, { "name": "ICSD", "value": "166025" }, { "name": "ICSD", "value": "166026" }, { "name": "ICSD", "value": "166027" }, { "name": "ICSD", "value": "166028" }, { "name": "ICSD", "value": "43461" }, { "name": "ICSD", "value": "28711" }, { "name": "ICSD", "value": "155831" }, { "name": "ICSD", "value": "155832" }, { "name": "ICSD", "value": "167237" }, { "name": "ICSD", "value": "626487" }, { "name": "ICSD", "value": "9423" }, { "name": "ICSD", "value": "202835" }, { "name": "ICSD", "value": "202836" }, { "name": "ICSD", "value": "166485" }, { "name": "ICSD", "value": "202838" }, { "name": "ICSD", "value": "43739" }, { "name": "ICSD", "value": "246898" }, { "name": "ICSD", "value": "246899" }, { "name": "ICSD", "value": "246900" }, { "name": "ICSD", "value": "246901" }, { "name": "ICSD", "value": "246902" }, { "name": "ICSD", "value": "35327" }, { "name": "ICSD", "value": "202837" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19177" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Chromium dioxide", "Chromium(IV) oxide - beta", "Chromium(IV) dioxide", "Chromium(IV) oxide - prepared under pressure of 36kbar", "Chromium(IV) oxide - alpha", "Chromium(IV) oxide - nanorods", "Chromium(IV) oxide" ], "chemicalFormula": "CrO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.640621677888773, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.111256765475936, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0542787591666674, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666667166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 395.0, 131.0, 131.0, 0.0, 0.0, 0.0 ], [ 131.0, 256.0, 175.0, 0.0, 0.0, 0.0 ], [ 131.0, 175.0, 256.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 196.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 109.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 109.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 3.2, -1.0, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, 7.6, -4.7, 0.0, 0.0, 0.0 ], [ -1.0, -4.7, 7.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 195.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 198.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.51, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cr2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.50973475, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19177.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19178", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19178" }, { "name": "ICSD", "value": "180888" }, { "name": "ICSD", "value": "246157" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19178" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Silver cobalt dioxide", "Silver cobaltate(III)" ], "chemicalFormula": "CoAgO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.308029019681562, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.34322671977402, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0454290731250007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4273000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.125e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 155.0, 101.0, 83.0, 0.0, 0.0, 0.0 ], [ 101.0, 155.0, 83.0, 0.0, 0.0, 0.0 ], [ 83.0, 83.0, 365.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 27.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.6, -7.0, -1.0, 0.0, 0.0, 0.0 ], [ -7.0, 11.6, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, -1.0, 3.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 102.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 102.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 37.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 128.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 122.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 134.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 5.63, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co2Ag2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.43199567, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19178.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19179", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19179" }, { "name": "ICSD", "value": "98722" }, { "name": "ICSD", "value": "51479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19179" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium phyllo-vanado(IV)disilicate", "Dibarium oxovanadium disilicate" ], "chemicalFormula": "Ba2V(SiO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.287374803574725, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 394.8706059378569, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2230064996153844, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5878999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07692305384615385, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4bm", "name": "Space Group" }, { "scalars": 100, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4V2Si4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -195.73013653, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19179.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1918", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1918" }, { "name": "ICSD", "value": "633224" }, { "name": "ICSD", "value": "108465" }, { "name": "ICSD", "value": "658490" }, { "name": "ICSD", "value": "150636" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1918" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron rhodium (1/1)" ], "chemicalFormula": "FeRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.58102095870329, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 27.513913716966552, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.048988835000000286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1510478, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 262.0, 164.0, 164.0, 0.0, 0.0, 0.0 ], [ 164.0, 262.0, 164.0, 0.0, 0.0, 0.0 ], [ 164.0, 164.0, 262.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 109.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 109.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 109.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.3, -2.8, -2.8, 0.0, 0.0, 0.0 ], [ -2.8, 7.3, -2.8, 0.0, 0.0, 0.0 ], [ -2.8, -2.8, 7.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe1Rh1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.90825824, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1918.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19180", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19180" }, { "name": "ICSD", "value": "408562" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19180" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron(III) vanadium molybdenum oxide" ], "chemicalFormula": "VFeMoO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4574511422472645, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 302.30861230157814, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1185310853750003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014930645406250775, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3613999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49999993500000006, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "V2Fe2Mo2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -142.54613029, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19180.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19181", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19181" }, { "name": "ICSD", "value": "62424" }, { "name": "ICSD", "value": "67930" }, { "name": "ICSD", "value": "72629" }, { "name": "ICSD", "value": "62759" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19181" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium nickel diholmium oxide", "Diholmium barium niccolate", "Diholmium barium nickel oxide", "Barium diholmium niccolate" ], "chemicalFormula": "BaHo2NiO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.064154823319258, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.76001376981053, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0870246684722225, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009450159722224072, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2548000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22222228888888887, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Ho2Ni1O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.64980422, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19181.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19182", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19182" }, { "name": "ICSD", "value": "171984" }, { "name": "ICSD", "value": "246116" }, { "name": "ICSD", "value": "246117" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19182" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Perovskite, double", "Dibarium calcium tungstate", "Dibarium calcium hexaoxotungstate" ], "chemicalFormula": "Ba2CaWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.389170600319854, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 154.52772060074122, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.03940579175, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2692, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Ca1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.25388893, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19182.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19183", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19183" }, { "name": "ICSD", "value": "25000" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19183" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium dioxoniccolate" ], "chemicalFormula": "Li2NiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.582156270762137, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.47625734527004, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5577900745000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05846059800000081, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9545000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 116.0, 49.0, 27.0, 0.0, 0.0, -0.0 ], [ 49.0, 179.0, 61.0, 0.0, 0.0, -0.0 ], [ 27.0, 61.0, 273.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 21.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 36.0, 0.0 ], [ -0.0, -0.0, -0.0, 0.0, 0.0, 20.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.8, -2.5, -0.4, 0.0, 0.0, 0.0 ], [ -2.5, 6.7, -1.3, 0.0, 0.0, 0.0 ], [ -0.4, -1.3, 4.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 47.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.8, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 50.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 94.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li2Ni1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.68627356, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19183.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19184", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19184" }, { "name": "ICSD", "value": "60486" }, { "name": "ICSD", "value": "28681" }, { "name": "ICSD", "value": "647627" }, { "name": "ICSD", "value": "647635" }, { "name": "ICSD", "value": "647633" }, { "name": "ICSD", "value": "647603" }, { "name": "ICSD", "value": "77705" }, { "name": "ICSD", "value": "647609" }, { "name": "ICSD", "value": "647611" }, { "name": "ICSD", "value": "61631" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19184" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vanadium oxide (1/1)", "Vanadium(II) oxide", "Vanadium oxide", "Vanadium oxide (1/1.15)" ], "chemicalFormula": "VO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.006958763096547, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 22.20069609441389, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9592435256250003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15255094770833644, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1025, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.50000015, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "V1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.54747661, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19184.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19185", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19185" }, { "name": "ICSD", "value": "34561" }, { "name": "ICSD", "value": "25715" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19185" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Jimboite", "Trimanganese bis(borate)" ], "chemicalFormula": "Mn3(BO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9223183666090566, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 239.13929114818322, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.448720147986478, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0333, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3636362363636363, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn6B4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -176.25580464, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19185.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19187", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19187" }, { "name": "ICSD", "value": "65704" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19187" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dinatrium cobalt zirconium bis(diphosphate(V))" ], "chemicalFormula": "Na2ZrCo(P2O7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.249871806073641, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 277.97157947156995, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7557341679491345, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02675144332071344, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0646000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13636361363636362, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na2Zr1Co1P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -157.92290495, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19187.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19188", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19188" }, { "name": "ICSD", "value": "280045" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19188" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium dimanganese(V) oxide" ], "chemicalFormula": "Ba3Mn2O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.093167546477397, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 211.8730653564153, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4328014211291236, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5797, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3076923153846154, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba3Mn2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.22971552, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19188.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19189", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19189" }, { "name": "ICSD", "value": "71536" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19189" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium cobalt bis(selenate(IV))" ], "chemicalFormula": "K2Co(SeO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7890627972861806, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 171.37415277770907, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.635407883607955, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2319, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2727272818181818, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Co1Se2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.80176678, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19189.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1919", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1919" }, { "name": "ICSD", "value": "106984" }, { "name": "ICSD", "value": "106985" }, { "name": "ICSD", "value": "106886" }, { "name": "ICSD", "value": "102862" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1919" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Chromium zirconium (2/1) - HT", "Chromium zirconium hydride (2/1/3)", "Chromium zirconium (2/1)" ], "chemicalFormula": "ZrCr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.102195368080734, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 182.57120865280896, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.024869699999999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01720804666666531, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 273.0, 131.0, 139.0, 0.0, 0.0, 0.0 ], [ 131.0, 273.0, 139.0, 0.0, 0.0, -0.0 ], [ 139.0, 139.0, 252.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 37.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 37.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 71.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.5, -1.5, -2.2, 0.0, 0.0, -0.0 ], [ -1.5, 5.5, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, -2.2, 6.4, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 26.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.9, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 0.0, 14.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 179.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 179.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 179.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4Cr8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -111.602597, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1919.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19190", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19190" }, { "name": "ICSD", "value": "36123" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19190" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium nickel oxide" ], "chemicalFormula": "SrNiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.96505242694492, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.27138838746485, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8935334506250001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12043804999999974, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7349999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4999997375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2Ni2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.6754052, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19190.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19191", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19191" }, { "name": "ICSD", "value": "71137" }, { "name": "ICSD", "value": "174038" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19191" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dineodymium niccolate", "Dineodymium nickel oxide - HT phase" ], "chemicalFormula": "Nd2NiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.4212456724496265, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.00235660933235, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.875757597857142, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10448863321429602, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5716999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28571610000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2Ni1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.2099128, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19191.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19192", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19192" }, { "name": "ICSD", "value": "151888" }, { "name": "ICSD", "value": "160728" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19192" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium manganese nickel oxide (1/0.5/0.5/3)", "Yttrium nickel manganese oxide (1/0.5/0.5/3)" ], "chemicalFormula": "Y2MnNiO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.725987687233333, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 224.71527329388547, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.784516305483932, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7801999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.499999975, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Y4Mn2Ni2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -154.54539359, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19192.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19193", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19193" }, { "name": "ICSD", "value": "16354" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19193" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium iron oxide (1/3/5)" ], "chemicalFormula": "CaFe3O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.768998491204041, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 200.28842531599642, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1785740951388886, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001996406944452467, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2761, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5555556555555556, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2Fe6O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -119.91228802, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19193.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19194", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19194" }, { "name": "ICSD", "value": "78658" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19194" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium manganese diphosphate(V)" ], "chemicalFormula": "BaMnP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9328526427688795, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 309.2428347339766, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.929460222934526, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0059695268181823025, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8394000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4545455090909091, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Mn2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -164.14477729, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19194.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19196", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19196" }, { "name": "ICSD", "value": "85592" }, { "name": "ICSD", "value": "85593" }, { "name": "ICSD", "value": "51178" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19196" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum cobalt oxide (4/3/10.3)", "Tetralanthanum tricobaltate" ], "chemicalFormula": "La4Co3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.966171465113489, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.7266922377816, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.814639529264705, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05985487617645546, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41179741176470586, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4Co3O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -125.59255193, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19196.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19197", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19197" }, { "name": "ICSD", "value": "73893" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19197" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium chromate(IV)" ], "chemicalFormula": "Ba3CrO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.57457523940157, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 324.07497478244244, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.755918337916666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002068298333327334, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5029000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba6Cr2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.75080719, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19197.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19198", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19198" }, { "name": "ICSD", "value": "33736" }, { "name": "ICSD", "value": "16986" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19198" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt sulfate(VI) - beta" ], "chemicalFormula": "CoSO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6978344837418224, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 139.20393209617052, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8786102198437493, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0023197074999963263, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6388, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.500000025, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co2S2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.81020419, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19198.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19199", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19199" }, { "name": "ICSD", "value": "62757" }, { "name": "ICSD", "value": "62422" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19199" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium nickel disamarium oxide", "Barium disamarium niccolate" ], "chemicalFormula": "BaSm2NiO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.210697687173926, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 132.815844103387, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.005320380694444, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1603000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2222219888888889, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Sm2Ni1O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.19021447, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19199.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1920", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1920" }, { "name": "ICSD", "value": "76671" }, { "name": "ICSD", "value": "249340" }, { "name": "ICSD", "value": "43239" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1920" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentanickel tetraphosphide", "Nickel phosphide (5/4)" ], "chemicalFormula": "Ni5P4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.3459271766753815, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 436.84454961889776, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4806351958201055, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ni20P16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -219.32849376, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1920.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19200", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19200" }, { "name": "ICSD", "value": "159770" }, { "name": "ICSD", "value": "159771" }, { "name": "ICSD", "value": "159772" }, { "name": "ICSD", "value": "159773" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19200" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diterbium dimolybdate(IV)" ], "chemicalFormula": "Tb2Mo2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.271689901781263, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 283.9507914698648, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9869727265530304, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00555603920454395, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36363636363636365, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Mo4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -172.81051658, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19200.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19201", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19201" }, { "name": "ICSD", "value": "157059" }, { "name": "ICSD", "value": "157060" }, { "name": "ICSD", "value": "35218" }, { "name": "ICSD", "value": "153237" }, { "name": "ICSD", "value": "153238" }, { "name": "ICSD", "value": "153239" }, { "name": "ICSD", "value": "169379" }, { "name": "ICSD", "value": "160305" }, { "name": "ICSD", "value": "92083" }, { "name": "ICSD", "value": "50997" }, { "name": "ICSD", "value": "161463" }, { "name": "ICSD", "value": "161464" }, { "name": "ICSD", "value": "161465" }, { "name": "ICSD", "value": "161466" }, { "name": "ICSD", "value": "161467" }, { "name": "ICSD", "value": "161468" }, { "name": "ICSD", "value": "161469" }, { "name": "ICSD", "value": "162110" }, { "name": "ICSD", "value": "161471" }, { "name": "ICSD", "value": "161472" }, { "name": "ICSD", "value": "165699" }, { "name": "ICSD", "value": "166856" }, { "name": "ICSD", "value": "181177" }, { "name": "ICSD", "value": "94058" }, { "name": "ICSD", "value": "93036" }, { "name": "ICSD", "value": "86645" }, { "name": "ICSD", "value": "161470" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19201" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium manganese oxide (1/1/3.15)", "Calcium manganese oxide (1/1/2.98)", "Calcium manganate(IV)" ], "chemicalFormula": "CaMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.348083145303356, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 218.4693458186952, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5103949577178613, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.033579380166667505, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5402, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.60000014, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 244.0, 78.0, 102.0, 0.0, 0.0, 0.0 ], [ 78.0, 287.0, 86.0, 0.0, 0.0, 0.0 ], [ 102.0, 86.0, 259.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 91.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 95.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 105.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.1, -0.9, -1.7, 0.0, 0.0, 0.0 ], [ -0.9, 4.0, -1.0, 0.0, 0.0, 0.0 ], [ -1.7, -1.0, 4.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 147.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 147.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 147.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca4Mn4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.91555461, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19201.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19202", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19202" }, { "name": "ICSD", "value": "52386" }, { "name": "ICSD", "value": "171107" }, { "name": "ICSD", "value": "75623" }, { "name": "ICSD", "value": "171106" }, { "name": "ICSD", "value": "97201" }, { "name": "ICSD", "value": "97202" }, { "name": "ICSD", "value": "167459" }, { "name": "ICSD", "value": "160953" }, { "name": "ICSD", "value": "160954" }, { "name": "ICSD", "value": "626239" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19202" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium dichromate(III)", "Magnesium dichromium oxide", "Dichromium magnesium oxide", "Spinel, chromian", "Magnesium dichromium tetraoxide", "Magnesiochromite", "Magnesium dichromate(III) - LT", "Magnesium tetraoxodichromate(III)", "Chromite" ], "chemicalFormula": "MgCr2O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.173253574603409, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 153.02832382345983, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6260907014285726, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8397, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8571427785714285, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg2Cr4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.32058428, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19202.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19203", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19203" }, { "name": "ICSD", "value": "74160" }, { "name": "ICSD", "value": "81473" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19203" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dicobalt disilicate" ], "chemicalFormula": "BaCo2Si2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.248738230155768, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 661.8492691381284, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7109533415624996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7397, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.50000396875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Co8Si8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -341.65511016, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19203.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19205", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19205" }, { "name": "ICSD", "value": "40393" }, { "name": "ICSD", "value": "161781" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19205" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium vanadate(III)" ], "chemicalFormula": "ErVO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.673945399677395, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.40732194325247, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3178781307500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5712000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4V4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.0180478, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19205.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19206", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19206" }, { "name": "ICSD", "value": "50952" }, { "name": "ICSD", "value": "50953" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19206" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum lithium cobalt(III) oxide (2/0.5/0.5/4)" ], "chemicalFormula": "LiLa4CoO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.728582528826395, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 184.96606495580744, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2563089524999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03476809142858173, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15639999999999965, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14285712857142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li1La4Co1O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.30224388, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19206.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19207", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19207" }, { "name": "ICSD", "value": "245469" }, { "name": "ICSD", "value": "97662" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19207" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium cobaltotungstate(VI) - LT", "Distrontium cobalt hexaoxotungstate(VI)" ], "chemicalFormula": "Sr2CoWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.576827483795541, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 259.5576485373663, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6266437542499985, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7524000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.299999985, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Co2W2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.7559135, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19207.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19208", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19208" }, { "name": "ICSD", "value": "151837" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19208" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilanthanum cobalto(II)manganate(IV) - monoclinic part" ], "chemicalFormula": "La2MnCoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.6526511976414, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 243.4545984659825, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8690709374839307, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02150000000000052, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.599999995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La4Mn2Co2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.31250395, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19208.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19209", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19209" }, { "name": "ICSD", "value": "16175" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19209" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium aluminium bis(molybdate)" ], "chemicalFormula": "LiAl(MoO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.712651251602083, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 316.4826832865427, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4214738470833317, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014628717951393533, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6252000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Al2Mo4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.48611597, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19209.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1921", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1921" }, { "name": "ICSD", "value": "653065" }, { "name": "ICSD", "value": "33586" }, { "name": "ICSD", "value": "106140" }, { "name": "ICSD", "value": "653061" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1921" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium(II) telluride", "Thorium telluride (1/1)" ], "chemicalFormula": "ThTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.452070192341234, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.13633616243098, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1020382450000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.59e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th1Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.75842056, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1921.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19210", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19210" }, { "name": "ICSD", "value": "31916" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19210" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Platinum cobalt oxide" ], "chemicalFormula": "CoPtO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.249072428589786, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 42.22043148366334, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1237892118749997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.75e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 211.0, 115.0, 135.0, 0.0, 0.0, 0.0 ], [ 115.0, 211.0, 135.0, -0.0, 0.0, 0.0 ], [ 135.0, 135.0, 571.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 41.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 48.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.1, -3.3, -0.9, -0.0, 0.0, 0.0 ], [ -3.3, 7.1, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, -0.9, 2.2, -0.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 24.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.4, -0.1 ], [ 0.0, 0.0, 0.0, 0.0, -0.1, 20.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 179.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 161.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 196.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.76, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co1Pt1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.25254648, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19210.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19211", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19211" }, { "name": "ICSD", "value": "280580" }, { "name": "ICSD", "value": "411741" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19211" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium trinickel bis(diphosphate(V))", "Strontium trinickel bis(diphosphate)" ], "chemicalFormula": "SrNi3(P2O7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9416316109801253, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 515.3012076758646, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.433185882040043, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.020099999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27272725454545454, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Ni6P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -293.87902267, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19211.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19212", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19212" }, { "name": "ICSD", "value": "24904" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19212" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium molybdate - I" ], "chemicalFormula": "Rb2MoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.648583641180334, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 301.17321160716205, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2646627449999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4469, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.095249, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19212.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19213", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19213" }, { "name": "ICSD", "value": "16360" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19213" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium dimanganese diantimonide oxide" ], "chemicalFormula": "Ba2Mn2Sb2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.250014224270428, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 407.41575146639525, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.167138457275517, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0008999999999996788, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4285719428571428, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Mn4Sb4O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.92492415, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19213.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19214", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19214" }, { "name": "ICSD", "value": "157326" }, { "name": "ICSD", "value": "66033" }, { "name": "ICSD", "value": "202425" }, { "name": "ICSD", "value": "247450" }, { "name": "ICSD", "value": "78075" }, { "name": "ICSD", "value": "15612" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19214" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium vanadate - I", "Cerium(IV) vanadate(V)", "Cerium vanadate", "Wakefieldite-(Ce)" ], "chemicalFormula": "CeVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.8312423184836515, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 175.32919801152812, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1679652908333344, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04852114499999871, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666669166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.55359524, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19214.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19215", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19215" }, { "name": "ICSD", "value": "30283" }, { "name": "ICSD", "value": "83387" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19215" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium chromate", "Chromatite" ], "chemicalFormula": "CaCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0329868419524795, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 170.896311669984, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.454966852499999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3678, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.57401632, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19215.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19216", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19216" }, { "name": "ICSD", "value": "14321" }, { "name": "ICSD", "value": "260410" }, { "name": "ICSD", "value": "248083" }, { "name": "ICSD", "value": "280130" }, { "name": "ICSD", "value": "36174" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19216" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dizinc octaoxotrimolybdate(IV)", "Dizinc trimolybdenum(IV) oxide", "Dizinc trimolybdate(IV)", "Dizinc trimolybdenum(IV) octaoxide" ], "chemicalFormula": "Zn2Mo3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.560917323701968, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 326.45898195318136, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9486056692307683, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09317748269230819, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09440000000000026, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46153843846153847, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zn4Mo6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -167.4720726, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19216.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19217", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19217" }, { "name": "ICSD", "value": "162201" }, { "name": "ICSD", "value": "280583" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19217" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium manganese(III) oxide", "Erbium manganate(III)" ], "chemicalFormula": "ErMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.081253536933057, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 380.1612679886782, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.096344745884528, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8000001133333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3cm", "name": "Space Group" }, { "scalars": 185, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er6Mn6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -241.3775603, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19217.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19218", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19218" }, { "name": "ICSD", "value": "420234" }, { "name": "ICSD", "value": "420235" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19218" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium diiron pentaoxide" ], "chemicalFormula": "Sr3Fe2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.987657676484708, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 151.3321550679805, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5402149836250003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8606000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8000039299999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr3Fe2O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.07626804, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19218.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19219", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19219" }, { "name": "ICSD", "value": "19002" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19219" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium vanadate" ], "chemicalFormula": "Li3VO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5361339153064617, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 177.78103095116143, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5143019737499994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0337, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmn2_1", "name": "Space Group" }, { "scalars": 31, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 111.0, 46.0, 40.0, 0.0, 0.0, 0.0 ], [ 46.0, 111.0, 39.0, 0.0, 0.0, 0.0 ], [ 40.0, 39.0, 96.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 37.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 32.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 32.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.8, -3.7, -3.4, 0.0, 0.0, 0.0 ], [ -3.7, 11.6, -3.2, 0.0, 0.0, 0.0 ], [ -3.4, -3.2, 13.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 27.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 31.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 31.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li6V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.33937169, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19219.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1922", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1922" }, { "name": "ICSD", "value": "657508" }, { "name": "ICSD", "value": "24201" }, { "name": "ICSD", "value": "650607" }, { "name": "ICSD", "value": "650609" }, { "name": "ICSD", "value": "650610" }, { "name": "ICSD", "value": "650611" }, { "name": "ICSD", "value": "68473" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1922" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ruthenium(IV) selenide", "Ruthenium selenide (1/2)", "Ruthenium perselenide (1/1)" ], "chemicalFormula": "RuSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.930411308788523, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.91837076505325, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.426336679895833, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3113999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ru4Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.09946507, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1922.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19220", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19220" }, { "name": "ICSD", "value": "82216" }, { "name": "ICSD", "value": "159545" }, { "name": "ICSD", "value": "202244" }, { "name": "ICSD", "value": "246208" }, { "name": "ICSD", "value": "69381" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19220" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Clinopyroxene", "Nickeldiopside", "Calcium nickel catena-disilicate", "Calcium nickel silicate *" ], "chemicalFormula": "CaSi2NiO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6923043817449623, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 225.7092596424067, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9048581042500006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005248780999984604, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4392, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20000003500000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2Si4Ni2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.82115567, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19220.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19224", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19224" }, { "name": "ICSD", "value": "50808" }, { "name": "ICSD", "value": "50807" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19224" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricalcium zinc manganese(IV) oxide" ], "chemicalFormula": "Ca3MnZnO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.232720036644116, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 264.0854781391859, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6867120172581194, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004938881666666006, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2453000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27272725000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca6Mn2Zn2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.4000551, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19224.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19225", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19225" }, { "name": "ICSD", "value": "31919" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19225" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Silver(II) iron oxide - HT" ], "chemicalFormula": "FeAgO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.276913542897183, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 51.775031006202184, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3486162631249998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1341, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25000005, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 203.0, 70.0, 78.0, 0.0, -0.0, 0.0 ], [ 70.0, 203.0, 78.0, -0.0, -0.0, 0.0 ], [ 78.0, 78.0, 364.0, -0.0, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, 14.0, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, 14.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 0.0, 66.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.9, -1.7, -0.9, -0.2, 0.0, -0.0 ], [ -1.7, 5.9, -0.9, 0.2, -0.0, 0.0 ], [ -0.9, -0.9, 3.1, 0.0, 0.0, 0.0 ], [ -0.2, 0.2, 0.0, 70.1, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 70.1, -0.4 ], [ -0.0, 0.0, 0.0, 0.0, -0.4, 15.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 136.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 4.98, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe1Ag1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.42070518, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19225.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19226", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19226" }, { "name": "ICSD", "value": "56292" }, { "name": "ICSD", "value": "85671" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19226" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Maricite", "Sodium iron phosphate(V)" ], "chemicalFormula": "NaFePO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5703306223315985, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 323.34467166001343, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4877179600850345, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8275, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5714284821428571, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 137.0, 49.0, 45.0, 0.0, 0.0, 0.0 ], [ 49.0, 157.0, 62.0, 0.0, 0.0, 0.0 ], [ 45.0, 62.0, 150.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 55.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 42.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.5, -2.0, -1.7, 0.0, 0.0, -0.0 ], [ -2.0, 8.1, -2.8, 0.0, 0.0, -0.0 ], [ -1.7, -2.8, 8.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.5, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 23.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na4Fe4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -187.17214485, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19226.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19227", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19227" }, { "name": "ICSD", "value": "422982" }, { "name": "ICSD", "value": "182284" }, { "name": "ICSD", "value": "422989" }, { "name": "ICSD", "value": "422990" }, { "name": "ICSD", "value": "73361" }, { "name": "ICSD", "value": "181182" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19227" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium manganate - HT", "Yttrium manganate(III) - HT" ], "chemicalFormula": "YMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.880456400547359, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 130.54568642307788, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.029279446217862, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020759403666668064, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.80000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y2Mn2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.58569201, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19227.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19228", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19228" }, { "name": "ICSD", "value": "92641" }, { "name": "ICSD", "value": "203215" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19228" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ronneburgite", "Dipotassium manganese(II) catena-tetrakis(vanadate)", "Dipotassium manganese tetrakis(vanadate)" ], "chemicalFormula": "K2MnV4O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6647644325410633, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 659.1563139761618, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4110404498599634, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9929999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2631579263157895, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Mn2V8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -271.73582658, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19228.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19230", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19230" }, { "name": "ICSD", "value": "68464" }, { "name": "ICSD", "value": "74557" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19230" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium sodium chromate", "Tripotassium sodium bis(chromate) - HT" ], "chemicalFormula": "K3NaCr2O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6339018739201547, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.69828787531665, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0734118232142857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002212338928579527, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0589000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K3Na1Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.75430237, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19230.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19231", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19231" }, { "name": "ICSD", "value": "36353" }, { "name": "ICSD", "value": "62801" }, { "name": "ICSD", "value": "62802" }, { "name": "ICSD", "value": "60407" }, { "name": "ICSD", "value": "60408" }, { "name": "ICSD", "value": "60409" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19231" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese diantimony tetraoxide", "Manganese diantimony oxide" ], "chemicalFormula": "Mn(SbO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.963323269700702, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 485.05541384569386, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8667088574770443, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6341999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7142858, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mbc", "name": "Space Group" }, { "scalars": 135, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4Sb8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -182.90829134, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19231.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19232", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19232" }, { "name": "ICSD", "value": "2402" }, { "name": "ICSD", "value": "30266" }, { "name": "ICSD", "value": "2828" }, { "name": "ICSD", "value": "88581" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19232" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium chromate - alpha", "Dipotassium chromate", "Tarapacaite" ], "chemicalFormula": "K2CrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.590692109097796, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 497.87552924297535, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0865466521428564, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0699, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Cr4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.44846664, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19232.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19234", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19234" }, { "name": "ICSD", "value": "201653" }, { "name": "ICSD", "value": "33271" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19234" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium tungsten trioxide tetrafluoride", "Dibarium difluorotrioxotungstate difluoride" ], "chemicalFormula": "Ba2WO3F4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.813770536098007, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 332.74115553033056, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3643387193509993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01774194650000105, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9748, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4W2O6F8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -128.97400975, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19234.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19235", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19235" }, { "name": "ICSD", "value": "81312" }, { "name": "ICSD", "value": "173698" }, { "name": "ICSD", "value": "173699" }, { "name": "ICSD", "value": "173700" }, { "name": "ICSD", "value": "173701" }, { "name": "ICSD", "value": "173702" }, { "name": "ICSD", "value": "155311" }, { "name": "ICSD", "value": "181958" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19235" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium cobalt oxide (6/5/15)", "Strontium cobalt oxide (1/0.83/2.5)", "Brownmillerite" ], "chemicalFormula": "Sr6(CoO3)5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.332804421297418, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 330.1822266137711, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.224189792836538, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4873000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11538461923076923, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R32", "name": "Space Group" }, { "scalars": 155, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr6Co5O15", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -157.61159684, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19235.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19237", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19237" }, { "name": "ICSD", "value": "152123" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19237" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium molybdate(IV)" ], "chemicalFormula": "Sr2MoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.298045322236527, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0529801833435, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7777704221428556, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857142857142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2Mo1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.07656624, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19237.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19238", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19238" }, { "name": "ICSD", "value": "35338" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19238" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt platinum diplatinum(IV) oxide" ], "chemicalFormula": "Co(PtO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.601145094580424, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.94033815589474, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0443776972499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3764000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30000005, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co1Pt3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.24380474, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19238.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19239", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19239" }, { "name": "ICSD", "value": "27874" }, { "name": "ICSD", "value": "82182" }, { "name": "ICSD", "value": "76174" }, { "name": "ICSD", "value": "24710" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19239" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium manganese oxide (6/1/8)", "Hexamagnesium manganese(IV) oxide", "Hexamagnesium manganese oxide" ], "chemicalFormula": "Mg6MnO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5845293389723225, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 152.30009646769247, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.864803462822621, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2891, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19999996, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg6Mn1O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.8780255, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19239.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1924", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1924" }, { "name": "ICSD", "value": "23585" }, { "name": "ICSD", "value": "57188" }, { "name": "ICSD", "value": "54361" }, { "name": "ICSD", "value": "54362" }, { "name": "ICSD", "value": "54363" }, { "name": "ICSD", "value": "54364" }, { "name": "ICSD", "value": "652350" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1924" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium silicide (1/1)", "Terbium silicide" ], "chemicalFormula": "TbSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.073896839337455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 175.597016539686, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8316249033333332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1925e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.86101864, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1924.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19240", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19240" }, { "name": "ICSD", "value": "26986" }, { "name": "ICSD", "value": "96406" }, { "name": "ICSD", "value": "95166" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19240" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium chromate(V)", "Erbium(II) chromate" ], "chemicalFormula": "ErCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.862441194810006, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 160.46289154925338, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7984705274999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24580000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666666666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er2Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.837972, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19240.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19241", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19241" }, { "name": "ICSD", "value": "15761" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19241" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Barium nickel(IV) oxide" ], "chemicalFormula": "BaNiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.919571890299311, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 136.90259709894067, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7408590437500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4754999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 158.0, 63.0, 29.0, 0.0, 0.0, 0.0 ], [ 63.0, 158.0, 29.0, -0.0, -0.0, 0.0 ], [ 29.0, 29.0, 208.0, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 4.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 47.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.6, -2.9, -0.7, -0.0, -0.0, -0.0 ], [ -2.9, 7.6, -0.7, 0.0, 0.0, 0.0 ], [ -0.7, -0.7, 5.0, -0.0, -0.0, -0.0 ], [ 0.0, 0.0, -0.0, 230.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 230.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 14.57, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 0.038385, 0.0 ], [ 0.0, 0.0, 0.0, 0.038385, 0.0, 0.0 ], [ 6.89822, 6.89822, 27.4628, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 27.4628, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Ba2Ni2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.88788613, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19241.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19242", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19242" }, { "name": "ICSD", "value": "89417" }, { "name": "ICSD", "value": "88043" }, { "name": "ICSD", "value": "92047" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19242" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium niccolate(III)" ], "chemicalFormula": "YNiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.916019288061545, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 219.60521949533748, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.38218328425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19999988500000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y4Ni4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.76800555, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19242.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19243", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19243" }, { "name": "ICSD", "value": "27800" }, { "name": "ICSD", "value": "2292" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19243" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Stibivanite 2M", "Vanadium(IV) diantimony oxide", "Diantimony vanadium(IV) oxide" ], "chemicalFormula": "VSb2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.775799826728208, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 260.3973935713556, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.033982129531249, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.032536012460951724, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5772, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12500006875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V2Sb4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.16491486, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19243.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19245", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19245" }, { "name": "ICSD", "value": "150703" }, { "name": "ICSD", "value": "246455" }, { "name": "ICSD", "value": "246456" }, { "name": "ICSD", "value": "246457" }, { "name": "ICSD", "value": "246458" }, { "name": "ICSD", "value": "246459" }, { "name": "ICSD", "value": "246460" }, { "name": "ICSD", "value": "246461" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19245" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum barium manganese oxide (0.5/0.5/1/3) - HT", "Lanthanum barium manganese(III) manganese(IV) oxide", "Lanthanum barium manganese oxide (0.5/0.5/1/3) - LT", "Lanthanum barium manganese oxide (0.5/0.5/1/3)" ], "chemicalFormula": "BaLaMn2O6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.4215537873480955, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.66672032934143, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7432686009678617, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009536097583355385, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28829999999999956, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.70000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1La1Mn2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.64168368, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19245.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19246", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19246" }, { "name": "ICSD", "value": "81792" }, { "name": "ICSD", "value": "32012" }, { "name": "ICSD", "value": "81779" }, { "name": "ICSD", "value": "81780" }, { "name": "ICSD", "value": "81781" }, { "name": "ICSD", "value": "81782" }, { "name": "ICSD", "value": "81783" }, { "name": "ICSD", "value": "81784" }, { "name": "ICSD", "value": "81785" }, { "name": "ICSD", "value": "81786" }, { "name": "ICSD", "value": "81787" }, { "name": "ICSD", "value": "81788" }, { "name": "ICSD", "value": "81789" }, { "name": "ICSD", "value": "81790" }, { "name": "ICSD", "value": "81791" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19246" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ditrontium trimanganese diantimonide dioxide", "Distrontium trimanganese diantimonide dioxide" ], "chemicalFormula": "Sr2Mn3(SbO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.265284096538469, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 194.1363084194663, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3084545443908797, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08076888397118864, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6223424666666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Mn3Sb2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.29463943, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19246.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19247", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19247" }, { "name": "ICSD", "value": "78073" }, { "name": "ICSD", "value": "27947" }, { "name": "ICSD", "value": "164837" }, { "name": "ICSD", "value": "169173" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19247" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Scandium vanadate" ], "chemicalFormula": "ScVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6278001828754696, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.3762485889241, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0582747258333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6445000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 275.0, 104.0, 104.0, 0.0, 0.0, 0.0 ], [ 104.0, 242.0, 82.0, 0.0, 0.0, 0.0 ], [ 104.0, 82.0, 242.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 34.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.8, -1.5, -1.5, 0.0, 0.0, 0.0 ], [ -1.5, 5.2, -1.1, 0.0, 0.0, 0.0 ], [ -1.5, -1.1, 5.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 29.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 113.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 113.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 148.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 147.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 149.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 6.77, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.01768742, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19247.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19248", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19248" }, { "name": "ICSD", "value": "202974" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19248" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium cobalt disamarium oxide" ], "chemicalFormula": "BaSm2CoO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.149260235422056, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 134.01289885628927, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1046485956944454, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5058000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33332835555555557, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Sm2Co1O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.70710278, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19248.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19249", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19249" }, { "name": "ICSD", "value": "92050" }, { "name": "ICSD", "value": "151949" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19249" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium niccolate(III)" ], "chemicalFormula": "YbNiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.000606085752231, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 206.43285788005122, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8895585482500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00040234499999999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Ni4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -109.15714595, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19249.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1925", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1925" }, { "name": "ICSD", "value": "52224" }, { "name": "ICSD", "value": "659985" }, { "name": "ICSD", "value": "108732" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1925" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium(II) sulfide", "Zirconium sulfide (1/1)" ], "chemicalFormula": "ZrS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.668865974936817, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 36.11413357385836, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6774963470312505, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08763964999999985, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.05e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 312.0, 41.0, 41.0, 0.0, 0.0, 0.0 ], [ 41.0, 312.0, 41.0, 0.0, 0.0, 0.0 ], [ 41.0, 41.0, 312.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 23.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 23.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.3, -0.4, -0.4, 0.0, 0.0, 0.0 ], [ -0.4, 3.3, -0.4, 0.0, 0.0, 0.0 ], [ -0.4, -0.4, 3.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 43.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 43.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 43.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 4.92, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr1S1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.36834086, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1925.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19251", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19251" }, { "name": "ICSD", "value": "72552" }, { "name": "ICSD", "value": "72551" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19251" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium lithium chromate - G2", "Rubidium lithium chromate - G2, HT" ], "chemicalFormula": "RbLiCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.836760188040647, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 243.98288155808248, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1112313821428574, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00021661285714191791, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.976, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3", "name": "Space Group" }, { "scalars": 173, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb2Li2Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.42268992, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19251.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19252", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19252" }, { "name": "ICSD", "value": "201891" }, { "name": "ICSD", "value": "21069" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19252" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium dioxoniccolate", "Dipotassium nickel oxide" ], "chemicalFormula": "K2NiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.743433706348233, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 102.22460454285418, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2277994504999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7796, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39999994, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Ni1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.41639244, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19252.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19253", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19253" }, { "name": "ICSD", "value": "28928" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19253" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium vanadium(III) oxide" ], "chemicalFormula": "NdVO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.68651071980807, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.39213793955254, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9916155897500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2363758950000001, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02009999999999934, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40261031999999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd1V1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.82030422, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19253.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19254", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19254" }, { "name": "ICSD", "value": "240947" }, { "name": "ICSD", "value": "167412" }, { "name": "ICSD", "value": "167413" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19254" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron sulfate - beta", "Iron(II) sulfate - beta" ], "chemicalFormula": "FeSO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.388163489395378, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 297.79965811592365, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0516237219270814, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2084, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666667249999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe4S4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.74056677, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19254.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19255", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19255" }, { "name": "ICSD", "value": "24416" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19255" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diiron(III) titanium oxide" ], "chemicalFormula": "TiFe2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.569861771296699, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 174.092241992852, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4462149909895823, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05177386781249993, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7134000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.24999994375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti2Fe4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.18021265, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19255.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19256", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19256" }, { "name": "ICSD", "value": "202517" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19256" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dierbium dimanganate(IV)", "Pyrochlore (Er-,Mn-exchanged)" ], "chemicalFormula": "Er2Mn2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.431768968580155, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 248.63718759341944, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.924710466220782, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0707, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5454545045454545, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Mn4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -171.80158471, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19256.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19257", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19257" }, { "name": "ICSD", "value": "28934" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19257" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium chromium oxide" ], "chemicalFormula": "SmCrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.1211988032915965, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.37824089359123, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9749497627499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13880152537500123, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2433000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.59999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm1Cr1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.91812151, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19257.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19258", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19258" }, { "name": "ICSD", "value": "172389" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19258" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium samarium molybdate(V)" ], "chemicalFormula": "Ba2SmMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.41423479744005, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 159.71821797596013, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.032355489750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Sm1Mo1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.62598996, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19258.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19259", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19259" }, { "name": "ICSD", "value": "28483" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19259" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrastrontium hexaaluminate tungstate - HT" ], "chemicalFormula": "Sr4Al6WO16", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5324494605434564, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 447.6113717959334, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.30986890111111, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004338562500004528, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5418999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Al6W1O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -194.9301822, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19259.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1926", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1926" }, { "name": "ICSD", "value": "632290" }, { "name": "ICSD", "value": "632311" }, { "name": "ICSD", "value": "632296" }, { "name": "ICSD", "value": "632297" }, { "name": "ICSD", "value": "103499" }, { "name": "ICSD", "value": "103500" }, { "name": "ICSD", "value": "632302" }, { "name": "ICSD", "value": "632304" }, { "name": "ICSD", "value": "658260" }, { "name": "ICSD", "value": "632310" }, { "name": "ICSD", "value": "632279" }, { "name": "ICSD", "value": "632284" }, { "name": "ICSD", "value": "632300" }, { "name": "ICSD", "value": "632319" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1926" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron holmium (2/1)" ], "chemicalFormula": "HoFe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.691966455095402, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 94.78753560026706, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1013051650000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0955571166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho2Fe4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.61240611, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1926.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19260", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19260" }, { "name": "ICSD", "value": "1044" }, { "name": "ICSD", "value": "14196" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19260" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilithium tungstate", "Dilithium tungstate - LT" ], "chemicalFormula": "Li2WO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.625991522258017, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 154.49564062411696, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3550678664285707, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9680000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.68849098, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19260.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19261", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19261" }, { "name": "ICSD", "value": "200789" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19261" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium manganese phosphate(V) carbonate", "Sidorenkite" ], "chemicalFormula": "Na3MnPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8537587944084706, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 324.55702979106877, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.383121335994966, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2988, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38461542307692304, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na6Mn2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -173.32188503, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19261.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19262", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19262" }, { "name": "ICSD", "value": "37428" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19262" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium dichromium oxide" ], "chemicalFormula": "Cr2CdO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.516732286894847, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 168.80153600551608, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1442319028571433, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4764999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8571428714285715, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4Cd2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.21607525, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19262.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19264", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19264" }, { "name": "ICSD", "value": "6208" }, { "name": "ICSD", "value": "38260" }, { "name": "ICSD", "value": "38259" }, { "name": "ICSD", "value": "4268" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19264" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt phosphate", "Tricobalt bis(phosphate(V))" ], "chemicalFormula": "Co3(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6765700405409754, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 331.28153216539897, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1945343123992678, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.713, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6923076384615385, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co6P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -177.82684794, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19264.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19265", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19265" }, { "name": "ICSD", "value": "162113" }, { "name": "ICSD", "value": "162114" }, { "name": "ICSD", "value": "162115" }, { "name": "ICSD", "value": "162116" }, { "name": "ICSD", "value": "87803" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19265" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium niccolate(III) - HT metallic", "Dysprosium niccolate(III)", "Dysprosium nickel trioxide" ], "chemicalFormula": "DyNiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.194484286949805, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 218.1970766449048, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4110309417500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19999993, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4Ni4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -131.86870134, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19265.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19266", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19266" }, { "name": "ICSD", "value": "95517" }, { "name": "ICSD", "value": "153430" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19266" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium ferro(II)tungstate", "Distrontium ferro(II)tungstate(VI)" ], "chemicalFormula": "Sr2FeWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.409928361138006, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 264.71586653464107, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.71297830275, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9746000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.399999995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Fe2W2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -140.46652164, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19266.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19267", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19267" }, { "name": "ICSD", "value": "89995" }, { "name": "ICSD", "value": "89996" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19267" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium manganate(IV) - 2H" ], "chemicalFormula": "BaMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.419063507557451, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 441.73662373787454, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4805966848845276, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0603, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6000000333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3cm", "name": "Space Group" }, { "scalars": 185, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba6Mn6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -207.04797047, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19267.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19269", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19269" }, { "name": "ICSD", "value": "156320" }, { "name": "ICSD", "value": "84769" }, { "name": "ICSD", "value": "156322" }, { "name": "ICSD", "value": "84995" }, { "name": "ICSD", "value": "156324" }, { "name": "ICSD", "value": "156325" }, { "name": "ICSD", "value": "38022" }, { "name": "ICSD", "value": "156321" }, { "name": "ICSD", "value": "156328" }, { "name": "ICSD", "value": "156329" }, { "name": "ICSD", "value": "156327" }, { "name": "ICSD", "value": "80332" }, { "name": "ICSD", "value": "156326" }, { "name": "ICSD", "value": "28488" }, { "name": "ICSD", "value": "156323" }, { "name": "ICSD", "value": "79349" }, { "name": "ICSD", "value": "82073" }, { "name": "ICSD", "value": "9984" }, { "name": "ICSD", "value": "156319" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19269" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium chromate(III)", "Neodymium chromium oxide", "Neodymium chromate" ], "chemicalFormula": "NdCrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.722565224543771, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 241.31495554127912, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1443236942499992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3395, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Cr4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -163.25459345, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19269.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1927", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1927" }, { "name": "ICSD", "value": "630229" }, { "name": "ICSD", "value": "601430" }, { "name": "ICSD", "value": "630245" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1927" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium antimonide (4/3)" ], "chemicalFormula": "Dy4Sb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.665843319500283, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 389.0935696746704, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9939272042857138, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4285714285714284e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy8Sb6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.45432378, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1927.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19270", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19270" }, { "name": "ICSD", "value": "246515" }, { "name": "ICSD", "value": "79278" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19270" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Iron titanate", "Ilmenite", "Iron(II) titanate" ], "chemicalFormula": "TiFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.62264278560979, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 108.99422840844166, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.790838701083333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022649387000001298, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0256000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.79999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3c", "name": "Space Group" }, { "scalars": 161, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 1.0, -1.16667 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 2.800885, 0.721275 ], [ 0.721275, -0.721275, 0.0, 2.800885, 0.0, 0.0 ], [ 1.39106, 1.39106, 2.27322, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 2.541761, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Ti2Fe2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.56014983, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19270.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19271", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19271" }, { "name": "ICSD", "value": "35029" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19271" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium chromate(IV)" ], "chemicalFormula": "BaCrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.8237005728121884, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 270.6741189765673, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5351896662499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07623427887500345, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40000009, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Cr4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.71206099, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19271.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19272", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19272" }, { "name": "ICSD", "value": "51904" }, { "name": "ICSD", "value": "22312" }, { "name": "ICSD", "value": "169874" }, { "name": "ICSD", "value": "166175" }, { "name": "ICSD", "value": "26983" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19272" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium chromate(V) - zircon-type", "Terbium chromate(V)", "Terbium chromate(V) - zircon type", "Terbium(II) chromate", "Terbiumm chromate(V)" ], "chemicalFormula": "TbCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.509852508595434, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 165.70816802706725, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.794580661944444, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24909999999999988, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb2Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.90525854, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19272.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19274", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19274" }, { "name": "ICSD", "value": "150704" }, { "name": "ICSD", "value": "158886" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19274" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium barium manganese oxide (1/1/2/6)", "Praseodymium barium manganese(III) manganese(IV) oxide" ], "chemicalFormula": "BaPrMn2O6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.49946478794137, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.68383769005929, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7004402892178616, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020699807333333098, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.70000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Pr1Mn2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.06604022, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19274.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19275", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19275" }, { "name": "ICSD", "value": "53059" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19275" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt oxide - LT" ], "chemicalFormula": "CoO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.4011666806456535, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 19.438408130387806, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0057622181249997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32427252250000027, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0045999999999999375, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.50000005, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Co1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.48083292, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19275.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19276", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19276" }, { "name": "ICSD", "value": "155141" }, { "name": "ICSD", "value": "161851" }, { "name": "ICSD", "value": "155140" }, { "name": "ICSD", "value": "50821" }, { "name": "ICSD", "value": "56109" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19276" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium molybdate - HP", "Barium molybdate" ], "chemicalFormula": "BaMoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.6754172608042275, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 211.1552448050757, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7236420933333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1439, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.06582041, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19276.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19277", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19277" }, { "name": "ICSD", "value": "18307" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19277" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Oxovanadium(IV) sulfate(VI) - alpha" ], "chemicalFormula": "VSO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1785918625080245, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 170.31041902665174, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.178596830758928, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027912787857090393, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9101000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14285710714285713, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/n", "name": "Space Group" }, { "scalars": 85, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V2S2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.55307517, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19277.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19278", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19278" }, { "name": "ICSD", "value": "202853" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19278" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium cobalt diphosphate" ], "chemicalFormula": "BaCoP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.065678569725354, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 302.40332158485904, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7802277377218614, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0692, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27272728636363636, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Co2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.37680375, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19278.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19279", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19279" }, { "name": "ICSD", "value": "37327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19279" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dilithium manganese oxide" ], "chemicalFormula": "Li2MnO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.482321388440502, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.07529157087353, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.036115002967861, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009024829666663514, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4357, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.00000004, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 191.0, 71.0, 60.0, -24.0, 0.0, 0.0 ], [ 71.0, 191.0, 60.0, 24.0, 0.0, 0.0 ], [ 60.0, 60.0, 178.0, -0.0, 0.0, 0.0 ], [ -24.0, 24.0, -0.0, 68.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 68.0, -24.0 ], [ 0.0, 0.0, 0.0, 0.0, -24.0, 60.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.1, -2.6, -1.5, 3.4, -0.0, -0.0 ], [ -2.6, 7.1, -1.5, -3.4, -0.0, -0.0 ], [ -1.5, -1.5, 6.6, 0.0, -0.0, -0.0 ], [ 3.4, -3.4, 0.0, 17.2, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, 17.2, 6.9 ], [ -0.0, -0.0, -0.0, -0.0, 6.9, 19.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 104.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 104.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.68, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li2Mn1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.94326201, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19279.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1928", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1928" }, { "name": "ICSD", "value": "643390" }, { "name": "ICSD", "value": "104958" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1928" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese plutonium (2/1)" ], "chemicalFormula": "PuMn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.426986176762671, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 81.46192329521708, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3979400851221276, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3979400851221282, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.44242091666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu2Mn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.91330239, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1928.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19280", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19280" }, { "name": "ICSD", "value": "246523" }, { "name": "ICSD", "value": "82620" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19280" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium chromium bis(chromate(VI))", "Sodium chromium(III) bis(chromate(VI))" ], "chemicalFormula": "NaCr3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0033490425294755, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 169.72421590956355, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9218849029166662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7910000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2500000416666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na1Cr3O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.1180362, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19280.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19281", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19281" }, { "name": "ICSD", "value": "91270" }, { "name": "ICSD", "value": "89098" }, { "name": "ICSD", "value": "153615" }, { "name": "ICSD", "value": "173469" }, { "name": "ICSD", "value": "167588" }, { "name": "ICSD", "value": "151219" }, { "name": "ICSD", "value": "166837" }, { "name": "ICSD", "value": "165054" }, { "name": "ICSD", "value": "81984" }, { "name": "ICSD", "value": "50755" }, { "name": "ICSD", "value": "160073" }, { "name": "ICSD", "value": "59595" }, { "name": "ICSD", "value": "160076" }, { "name": "ICSD", "value": "160077" }, { "name": "ICSD", "value": "160078" }, { "name": "ICSD", "value": "180177" }, { "name": "ICSD", "value": "9938" }, { "name": "ICSD", "value": "180183" }, { "name": "ICSD", "value": "180184" }, { "name": "ICSD", "value": "100185" }, { "name": "ICSD", "value": "108900" }, { "name": "ICSD", "value": "79344" }, { "name": "ICSD", "value": "51191" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19281" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum chromate(III)", "Perovskite", "Lanthanum trioxochromate", "Lanthanum chromium oxide (1/1/3)" ], "chemicalFormula": "LaCrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.439060434429707, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 246.43493897449852, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1934798477499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1644999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.600000055, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 240.0, 93.0, 128.0, 0.0, 0.0, 0.0 ], [ 93.0, 298.0, 114.0, 0.0, 0.0, 0.0 ], [ 128.0, 114.0, 289.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 83.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 98.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 90.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.7, -0.9, -2.1, 0.0, 0.0, 0.0 ], [ -0.9, 4.1, -1.2, 0.0, 0.0, 0.0 ], [ -2.1, -1.2, 4.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 165.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 164.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 166.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La4Cr4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -164.87376207, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19281.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19282", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19282" }, { "name": "ICSD", "value": "72811" }, { "name": "ICSD", "value": "28599" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19282" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium zinc tungstate - beta, HT", "Distrontium zinc tungstate" ], "chemicalFormula": "Sr2ZnWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.575475183792297, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 131.4408830319379, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6718562147499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01846134940000077, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.402, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Zn1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.36617831, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19282.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19283", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19283" }, { "name": "ICSD", "value": "50727" }, { "name": "ICSD", "value": "17003" }, { "name": "ICSD", "value": "16080" }, { "name": "ICSD", "value": "653651" }, { "name": "ICSD", "value": "80056" }, { "name": "ICSD", "value": "80057" }, { "name": "ICSD", "value": "14332" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19283" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tungsten oxide" ], "chemicalFormula": "WO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.69866756455146, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 459.76469292111835, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1840205690624988, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00020166937500043502, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3694000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "W8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -240.35122898, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19283.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19284", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19284" }, { "name": "ICSD", "value": "415451" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19284" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Silver(I) niccolate(III) - 2H" ], "chemicalFormula": "NiAgO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.873881151615682, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 95.93336430957336, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6749448306249999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01941876749999949, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2499999125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 168.0, 79.0, 79.0, 0.0, 0.0, 0.0 ], [ 79.0, 168.0, 79.0, 0.0, 0.0, 0.0 ], [ 79.0, 79.0, 368.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 45.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.9, -3.2, -1.0, 0.0, 0.0, -0.0 ], [ -3.2, 7.9, -1.0, 0.0, 0.0, -0.0 ], [ -1.0, -1.0, 3.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 67.5, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 67.5, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 22.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 118.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.85, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni2Ag2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.22225298, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19284.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19285", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19285" }, { "name": "ICSD", "value": "2769" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19285" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium diiron(III) oxide - alpha, HT" ], "chemicalFormula": "Ba(FeO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.28498649666099, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 242.60189690038544, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.204479039285713, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03547266071428634, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7500000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4285712214285715, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_322", "name": "Space Group" }, { "scalars": 182, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "622", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Fe4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.4943223, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19285.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19287", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19287" }, { "name": "ICSD", "value": "159542" }, { "name": "ICSD", "value": "78342" }, { "name": "ICSD", "value": "163125" }, { "name": "ICSD", "value": "163126" }, { "name": "ICSD", "value": "163127" }, { "name": "ICSD", "value": "163128" }, { "name": "ICSD", "value": "163129" }, { "name": "ICSD", "value": "163130" }, { "name": "ICSD", "value": "163131" }, { "name": "ICSD", "value": "163132" }, { "name": "ICSD", "value": "163133" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19287" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium vanadium(III) catena-disilicate", "Natalyite", "Sodium vanadium catena-disilicate", "Clinopyroxene", "Unnamed_Clinopyroxene" ], "chemicalFormula": "NaV(SiO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.346210484306756, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 224.40049248935944, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9585133272499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0001999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2V2Si4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -149.08778728, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19287.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1929", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1929" }, { "name": "ICSD", "value": "108069" }, { "name": "ICSD", "value": "659495" }, { "name": "ICSD", "value": "614929" }, { "name": "ICSD", "value": "614931" }, { "name": "ICSD", "value": "602771" }, { "name": "ICSD", "value": "614933" }, { "name": "ICSD", "value": "614937" }, { "name": "ICSD", "value": "150585" }, { "name": "ICSD", "value": "614939" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1929" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Neodymium boride (1/6)", "Neodymium octahedro-hexaboride" ], "chemicalFormula": "NdB6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.908784528892273, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.73685362409361, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4760002678571423, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 462.0, 30.0, 30.0, 0.0, 0.0, 0.0 ], [ 30.0, 462.0, 30.0, 0.0, 0.0, 0.0 ], [ 30.0, 30.0, 462.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 68.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 68.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 68.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.2, -0.1, -0.1, 0.0, 0.0, 0.0 ], [ -0.1, 2.2, -0.1, 0.0, 0.0, 0.0 ], [ -0.1, -0.1, 2.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.81, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nd1B6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.16992231, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1929.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19290", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19290" }, { "name": "ICSD", "value": "69003" }, { "name": "ICSD", "value": "261143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19290" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dimanganese(II) diarsenate(V)", "Manganese diarsenate - beta" ], "chemicalFormula": "Mn2As2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.2168878181512195, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.37509961994516, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.917176894857147, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2487999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9090909545454546, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2As2O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.99475238, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19290.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19291", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19291" }, { "name": "ICSD", "value": "33944" }, { "name": "ICSD", "value": "66355" }, { "name": "ICSD", "value": "87547" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19291" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium oxovanadium phosphate(V)", "Sodium vanadyl(IV) phosphate", "Sodium vanadato(IV)phosphate" ], "chemicalFormula": "NaVPO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.346685060538874, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 366.9745003887055, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.647784584293154, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2667000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.124999996875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4V4P4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -225.8489903, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19291.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19292", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19292" }, { "name": "ICSD", "value": "80350" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19292" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt catena-trioxoarsenate(III)" ], "chemicalFormula": "Co(AsO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.4184396200085105, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 93.4008909669569, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6505258747222216, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9811999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333332222222223, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31m", "name": "Space Group" }, { "scalars": 162, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 334.0, 144.0, 61.0, -0.0, 6.0, 0.0 ], [ 144.0, 334.0, 61.0, -0.0, -6.0, 0.0 ], [ 61.0, 61.0, 183.0, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 49.0, 0.0, -6.0 ], [ 6.0, -6.0, 0.0, 0.0, 49.0, -0.0 ], [ 0.0, 0.0, 0.0, -6.0, -0.0, 95.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.8, -1.5, -0.8, 0.0, -0.7, -0.0 ], [ -1.5, 3.8, -0.8, -0.0, 0.7, -0.0 ], [ -0.8, -0.8, 6.0, -0.0, -0.0, 0.0 ], [ 0.0, -0.0, -0.0, 20.5, -0.0, 1.3 ], [ -0.7, 0.7, -0.0, -0.0, 20.5, 0.0 ], [ -0.0, -0.0, 0.0, 1.3, 0.0, 10.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 143.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 154.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.89, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co1As2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.80637206, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19292.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19293", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19293" }, { "name": "ICSD", "value": "93512" }, { "name": "ICSD", "value": "88460" }, { "name": "ICSD", "value": "93510" }, { "name": "ICSD", "value": "93511" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19293" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium ferrate(III) fluoride", "Distrontium iron(III) trioxide fluoride" ], "chemicalFormula": "Sr2FeO3F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.841084749017061, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 817.9589978848086, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9644632744557144, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004963216964284811, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2045000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7142857517857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr16Fe8O24F8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -351.73959601, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19293.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19294", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19294" }, { "name": "ICSD", "value": "166611" }, { "name": "ICSD", "value": "69197" }, { "name": "ICSD", "value": "246398" }, { "name": "ICSD", "value": "95751" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19294" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium iron(III) diphosphate(V)", "Lithium iron(III) diphosphate" ], "chemicalFormula": "LiFeP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9229828090273595, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 268.970624821995, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5879550213582245, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45912862727272724, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Fe2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.09483652, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19294.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19295", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19295" }, { "name": "ICSD", "value": "160960" }, { "name": "ICSD", "value": "160962" }, { "name": "ICSD", "value": "160959" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19295" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium vanadate - HP, fergusonite-type", "Lutetium vanadate - HP scheelite-type", "Lutetium vanadate - HP, scheelite-type" ], "chemicalFormula": "LuVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.927362346198243, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 138.9851832276428, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1921245774999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.034097259166673055, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6045999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.01510254, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19295.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19296", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19296" }, { "name": "ICSD", "value": "83361" }, { "name": "ICSD", "value": "30451" }, { "name": "ICSD", "value": "64766" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19296" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium catena-divanadotetrasilicate", "Haradaite", "Strontium vanadium(IV) disilicate", "Strontium vanadium silicate *" ], "chemicalFormula": "SrVSi2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.586064889198817, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 284.0630585666605, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1479902153409074, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0031863267500007453, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8073, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09090916818181817, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2V2Si4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -168.38199838, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19296.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19298", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19298" }, { "name": "ICSD", "value": "80279" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19298" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetralantanum decaoxotriniccolate" ], "chemicalFormula": "La4Ni3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.049397175601303, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 210.04576840527199, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6200311336764712, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03408855882352757, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23529401764705882, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4Ni3O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -117.41540608, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19298.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19299", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19299" }, { "name": "ICSD", "value": "43311" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19299" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium(III) borate" ], "chemicalFormula": "CrBO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.046621632023161, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.93833327386719, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6205758160833326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3026, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.60000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr2B2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.21334938, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19299.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-193", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-193" }, { "name": "ICSD", "value": "103164" }, { "name": "ICSD", "value": "151846" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-193" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium copper (2/1) - tetragonal part", "Copper zirconium(1/2)" ], "chemicalFormula": "Zr2Cu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.968515343924015, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.61831267812849, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13573622000000066, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 177.0, 64.0, 88.0, -0.0, 0.0, 0.0 ], [ 64.0, 177.0, 88.0, -0.0, 0.0, 0.0 ], [ 88.0, 88.0, 148.0, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 64.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 64.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 33.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.1, -0.8, -4.4, 0.0, 0.0, 0.0 ], [ -0.8, 8.1, -4.4, 0.0, 0.0, 0.0 ], [ -4.4, -4.4, 12.0, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 15.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 30.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.54, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr2Cu1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.60388027, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-193.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19300", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19300" }, { "name": "ICSD", "value": "68228" }, { "name": "ICSD", "value": "68229" }, { "name": "ICSD", "value": "79807" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19300" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilanthanum dioxide molybdate", "Dilanthanum molybdate - gamma" ], "chemicalFormula": "La2MoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.66025169403703, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 551.2360815530315, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.233167169722221, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7923999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/acd", "name": "Space Group" }, { "scalars": 142, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La8Mo4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -286.72313854, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19300.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19302", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19302" }, { "name": "ICSD", "value": "32573" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19302" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium calcium vanadate" ], "chemicalFormula": "NaCaVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9148134129224594, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 202.8173284329967, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7874775614285707, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6886, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2Ca2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.30518918, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19302.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19303", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19303" }, { "name": "ICSD", "value": "31298" }, { "name": "ICSD", "value": "28835" }, { "name": "ICSD", "value": "31299" }, { "name": "ICSD", "value": "37427" }, { "name": "ICSD", "value": "84377" }, { "name": "ICSD", "value": "280061" }, { "name": "ICSD", "value": "280062" }, { "name": "ICSD", "value": "37023" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19303" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nichromite", "Nichromite high", "Nickel dichromate(III)", "Nickel dichromium oxide" ], "chemicalFormula": "Cr2NiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.032838824907217, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.5840774689488, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.768098304285714, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17654281428571394, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.57142845, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4Ni2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.34777303, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19303.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19304", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19304" }, { "name": "ICSD", "value": "415378" }, { "name": "ICSD", "value": "415379" }, { "name": "ICSD", "value": "415380" }, { "name": "ICSD", "value": "16133" }, { "name": "ICSD", "value": "415374" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19304" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium sulfato(VI)trifluoromanganate(III) - LT", "Dipotassium sulfato(VI)trifluoromanganate(III) - HT", "Dipotassium mue-fluoro-mue-sulfato(VI)- catena-difluoromanganate(III)" ], "chemicalFormula": "K2MnSO4F3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7186851160993046, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 699.2111104675158, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.593210676588346, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0009708768181724281, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3256999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.363636425, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K8Mn4S4O16F12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -251.44248485, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19304.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19305", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19305" }, { "name": "ICSD", "value": "82689" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19305" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium divanadate(IV)" ], "chemicalFormula": "CaV2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.477713766456162, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 211.96103105569597, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.807618030156249, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.991187500394176e-05, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8883999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25000003125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2V4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.83467445, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19305.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19306", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19306" }, { "name": "ICSD", "value": "84098" }, { "name": "ICSD", "value": "84611" }, { "name": "ICSD", "value": "77590" }, { "name": "ICSD", "value": "50567" }, { "name": "ICSD", "value": "249047" }, { "name": "ICSD", "value": "30860" }, { "name": "ICSD", "value": "49549" }, { "name": "ICSD", "value": "261820" }, { "name": "ICSD", "value": "77592" }, { "name": "ICSD", "value": "158740" }, { "name": "ICSD", "value": "158741" }, { "name": "ICSD", "value": "158742" }, { "name": "ICSD", "value": "158743" }, { "name": "ICSD", "value": "158744" }, { "name": "ICSD", "value": "158745" }, { "name": "ICSD", "value": "158746" }, { "name": "ICSD", "value": "246895" }, { "name": "ICSD", "value": "98085" }, { "name": "ICSD", "value": "98087" }, { "name": "ICSD", "value": "158504" }, { "name": "ICSD", "value": "158505" }, { "name": "ICSD", "value": "26410" }, { "name": "ICSD", "value": "162349" }, { "name": "ICSD", "value": "85806" }, { "name": "ICSD", "value": "85807" }, { "name": "ICSD", "value": "77591" }, { "name": "ICSD", "value": "31157" }, { "name": "ICSD", "value": "35000" }, { "name": "ICSD", "value": "85177" }, { "name": "ICSD", "value": "82234" }, { "name": "ICSD", "value": "65339" }, { "name": "ICSD", "value": "633020" }, { "name": "ICSD", "value": "65341" }, { "name": "ICSD", "value": "92356" }, { "name": "ICSD", "value": "29129" }, { "name": "ICSD", "value": "56120" }, { "name": "ICSD", "value": "77588" }, { "name": "ICSD", "value": "159959" }, { "name": "ICSD", "value": "159961" }, { "name": "ICSD", "value": "36314" }, { "name": "ICSD", "value": "159963" }, { "name": "ICSD", "value": "159964" }, { "name": "ICSD", "value": "159967" }, { "name": "ICSD", "value": "159969" }, { "name": "ICSD", "value": "159971" }, { "name": "ICSD", "value": "159973" }, { "name": "ICSD", "value": "159974" }, { "name": "ICSD", "value": "159975" }, { "name": "ICSD", "value": "159976" }, { "name": "ICSD", "value": "65340" }, { "name": "ICSD", "value": "75627" }, { "name": "ICSD", "value": "44525" }, { "name": "ICSD", "value": "82237" }, { "name": "ICSD", "value": "43001" }, { "name": "ICSD", "value": "20596" }, { "name": "ICSD", "value": "158583" }, { "name": "ICSD", "value": "157689" }, { "name": "ICSD", "value": "27898" }, { "name": "ICSD", "value": "27899" }, { "name": "ICSD", "value": "158506" }, { "name": "ICSD", "value": "77589" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19306" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron diiron(III) oxide - LT", "Magnetite (Cr-bearing)", "Triiron tetraoxide", "Magnetite (annealedat 1373 K for 7 d)", "Iron diiron(III) oxide - HT", "Iron(II) diiron(III) tetraoxide", "Triiron(II/III) tetraoxide", "Iron oxide (3/4)", "Magnetite low", "Magnetite ( annealed at 1173 K for 28 h)", "Magnetite", "Diiron(III) iron oxide", "Iron diiron(III) oxide", "Iron(II) diiron(III) oxide" ], "chemicalFormula": "Fe3O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.949993150932058, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 155.34118212181002, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8357568064285732, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 244.0, 142.0, 142.0, 0.0, 0.0, 0.0 ], [ 142.0, 244.0, 142.0, 0.0, 0.0, 0.0 ], [ 142.0, 142.0, 244.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 75.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 75.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 75.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 7.1, -2.6, -2.6, 0.0, 0.0, 0.0 ], [ -2.6, 7.1, -2.6, 0.0, 0.0, 0.0 ], [ -2.6, -2.6, 7.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 176.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 176.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 176.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe6O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.93467354, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19306.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19307", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19307" }, { "name": "ICSD", "value": "23487" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19307" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel dirhodium(III) oxide" ], "chemicalFormula": "Ni(RhO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.831110260464097, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 159.70767146987382, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9028273449999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16002926821428431, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28571422142857145, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni2Rh4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.12876424, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19307.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19308", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19308" }, { "name": "ICSD", "value": "73874" }, { "name": "ICSD", "value": "71421" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19308" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dilithium nickel oxide - 1T" ], "chemicalFormula": "Li2NiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.029936428502068, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.17978586673833, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6143373095000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0019133630000007784, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7100000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40000007000000004, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 223.0, 82.0, 65.0, -18.0, 0.0, 0.0 ], [ 82.0, 223.0, 65.0, 18.0, 0.0, 0.0 ], [ 65.0, 65.0, 169.0, -0.0, 0.0, 0.0 ], [ -18.0, 18.0, -0.0, 85.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 85.0, -18.0 ], [ 0.0, 0.0, 0.0, 0.0, -18.0, 70.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.7, -1.8, -1.5, 1.6, 0.0, 0.0 ], [ -1.8, 5.7, -1.5, -1.6, 0.0, 0.0 ], [ -1.5, -1.5, 7.1, 0.0, 0.0, 0.0 ], [ 1.6, -1.6, 0.0, 12.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.4, 3.2 ], [ 0.0, 0.0, 0.0, 0.0, 3.2, 15.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li4Ni2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.93801947, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19308.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19309", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19309" }, { "name": "ICSD", "value": "201640" }, { "name": "ICSD", "value": "97780" }, { "name": "ICSD", "value": "201639" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19309" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octairon tecto-hexaberyllohexasilicate disulfide", "Octairon hexakis(beryllosilicate) disulfide", "Danalite" ], "chemicalFormula": "Be3Fe4Si3SO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2729060134770807, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 566.9544510754733, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4903165749592393, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16640037173913047, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0036000000000004917, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6956523326086956, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43n", "name": "Space Group" }, { "scalars": 218, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Be6Fe8Si6S2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -323.83513997, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19309.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19310", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19310" }, { "name": "ICSD", "value": "280729" }, { "name": "ICSD", "value": "280730" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19310" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium hexanitrocobaltate(III)" ], "chemicalFormula": "Na3Co(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.445515116750739, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 274.27784823130696, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1749831790581828, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06839618315371432, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4684, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na3Co1N6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -133.53793336, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19310.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19311", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19311" }, { "name": "ICSD", "value": "46003" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19311" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt divanadium oxide" ], "chemicalFormula": "V2CoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8311426037893255, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.31073768403124, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1360796380555547, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010293092222223521, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0122, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333335555555554, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V2Co1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.6517181, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19311.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19312", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19312" }, { "name": "ICSD", "value": "66078" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19312" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium nickel diterbium oxide" ], "chemicalFormula": "Tb2BaNiO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.7479849592325785, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.27710484456018, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.068391637731481, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002031010000004052, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2149000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22222228888888887, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Tb2Ni1O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.57492515, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19312.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19313", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19313" }, { "name": "ICSD", "value": "76178" }, { "name": "ICSD", "value": "91929" }, { "name": "ICSD", "value": "91930" }, { "name": "ICSD", "value": "91931" }, { "name": "ICSD", "value": "91932" }, { "name": "ICSD", "value": "91933" }, { "name": "ICSD", "value": "91934" }, { "name": "ICSD", "value": "91935" }, { "name": "ICSD", "value": "91936" }, { "name": "ICSD", "value": "91937" }, { "name": "ICSD", "value": "91938" }, { "name": "ICSD", "value": "91939" }, { "name": "ICSD", "value": "91940" }, { "name": "ICSD", "value": "91941" }, { "name": "ICSD", "value": "91942" }, { "name": "ICSD", "value": "91943" }, { "name": "ICSD", "value": "180648" }, { "name": "ICSD", "value": "24496" }, { "name": "ICSD", "value": "91827" }, { "name": "ICSD", "value": "76981" }, { "name": "ICSD", "value": "37430" }, { "name": "ICSD", "value": "56122" }, { "name": "ICSD", "value": "166205" }, { "name": "ICSD", "value": "167359" }, { "name": "ICSD", "value": "633044" }, { "name": "ICSD", "value": "28511" }, { "name": "ICSD", "value": "85866" }, { "name": "ICSD", "value": "85867" }, { "name": "ICSD", "value": "85868" }, { "name": "ICSD", "value": "85869" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19313" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zinc iron(III) oxide", "Franklinite", "Zinc diiron(III) tetraoxide", "Iron(III) zinc oxide", "Zinc diiron tetraoxide - alpha", "Zinc diferrate(III)", "Diiron(III) zinc oxide", "Zinc diiron(III) oxide", "Zinc irontetraoxid" ], "chemicalFormula": "Zn(FeO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.128217017781697, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 156.1362503312886, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8921957178571418, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6686, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4285715214285715, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 231.0, 130.0, 130.0, 0.0, 0.0, 0.0 ], [ 130.0, 231.0, 130.0, 0.0, 0.0, 0.0 ], [ 130.0, 130.0, 231.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 91.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 91.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 91.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.2, -2.6, -2.6, 0.0, 0.0, 0.0 ], [ -2.6, 7.2, -2.6, 0.0, 0.0, 0.0 ], [ -2.6, -2.6, 7.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 164.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 164.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 164.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zn2Fe4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.81309504, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19313.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19314", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19314" }, { "name": "ICSD", "value": "29540" }, { "name": "ICSD", "value": "29541" }, { "name": "ICSD", "value": "29542" }, { "name": "ICSD", "value": "29543" }, { "name": "ICSD", "value": "29544" }, { "name": "ICSD", "value": "2709" }, { "name": "ICSD", "value": "201638" }, { "name": "ICSD", "value": "83838" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19314" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octamanganese tecto-hexaberyllohexasilicate disulfide", "Manganese beryllium silicate sulfide *", "Helvine", "Octamanganese hexakis(beryllosilicate) disulfide" ], "chemicalFormula": "Mn4Be3Si3SO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.125257749422366, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 589.8842615513831, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.785794915800859, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1083, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8695650630434784, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43n", "name": "Space Group" }, { "scalars": 218, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Mn8Be6Si6S2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -351.43091043, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19314.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19315", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19315" }, { "name": "ICSD", "value": "97745" }, { "name": "ICSD", "value": "153061" }, { "name": "ICSD", "value": "165886" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19315" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium manganese tungstate", "Distrontium mangano(II)tungstate" ], "chemicalFormula": "Sr2MnWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.261624466568602, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 270.50451227676973, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.77829840148393, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1882, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.50000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Mn2W2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -145.27386531, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19315.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19317", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19317" }, { "name": "ICSD", "value": "4192" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19317" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium iron iron(III) oxide" ], "chemicalFormula": "Yb(FeO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.497883985210214, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 89.11758873272433, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.365530917857143, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023918545000016778, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1017000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4285714142857144, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb1Fe2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.4763702, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19317.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19318", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19318" }, { "name": "ICSD", "value": "36187" }, { "name": "ICSD", "value": "28891" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19318" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Disilver molybdate" ], "chemicalFormula": "Ag2MoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.885334834217686, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 211.99177826920567, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3145433049999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00031228892857182444, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8720999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 68.0, 66.0, 66.0, 0.0, 0.0, 0.0 ], [ 66.0, 68.0, 66.0, 0.0, 0.0, 0.0 ], [ 66.0, 66.0, 68.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 390.3, -192.7, -192.7, 0.0, 0.0, 0.0 ], [ -192.7, 390.3, -192.7, 0.0, 0.0, 0.0 ], [ -192.7, -192.7, 390.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 100.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 100.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 100.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.47, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 11.66, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ag4Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.25906632, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19318.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19319", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19319" }, { "name": "ICSD", "value": "162208" }, { "name": "ICSD", "value": "159309" }, { "name": "ICSD", "value": "159310" }, { "name": "ICSD", "value": "159311" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19319" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium manganate(III)" ], "chemicalFormula": "ErMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.780919664240507, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.65125458298903, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0618054227178617, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03453932316667441, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4478000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.80000016, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Mn4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.22758707, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19319.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1932", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1932" }, { "name": "ICSD", "value": "105184" }, { "name": "ICSD", "value": "645150" }, { "name": "ICSD", "value": "603783" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1932" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium osmium (3/1)" ], "chemicalFormula": "Nb3Os", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.207674343449192, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 138.9598368183543, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2374553699999975, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 413.0, 128.0, 128.0, 0.0, 0.0, 0.0 ], [ 128.0, 413.0, 128.0, 0.0, 0.0, 0.0 ], [ 128.0, 128.0, 413.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 67.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 67.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 67.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.8, -0.7, -0.7, 0.0, 0.0, 0.0 ], [ -0.7, 2.8, -0.7, 0.0, 0.0, 0.0 ], [ -0.7, -0.7, 2.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 223.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 223.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 223.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.71, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb6Os2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.03062259, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1932.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19320", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19320" }, { "name": "ICSD", "value": "2876" }, { "name": "ICSD", "value": "32756" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19320" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetraoxoferrate(VI)" ], "chemicalFormula": "K2FeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.703120218326923, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 486.625488950312, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.512882166428572, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5215, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857142678571429, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Fe4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.7957566, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19320.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19321", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19321" }, { "name": "ICSD", "value": "420410" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19321" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexasodium manganate(II)" ], "chemicalFormula": "Na6MnO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.731057141296519, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 312.3696690284139, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5673594693035733, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017633766696967257, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7766000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45454546363636367, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na12Mn2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -99.05899049, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19321.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19322", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19322" }, { "name": "ICSD", "value": "43799" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19322" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium molybdenum(IV) oxide" ], "chemicalFormula": "BaMoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.538723599861231, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 71.4285907012129, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5948705707499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40000004, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba1Mo1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.93217258, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19322.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19323", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19323" }, { "name": "ICSD", "value": "15609" }, { "name": "ICSD", "value": "152691" }, { "name": "ICSD", "value": "81701" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19323" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Wakefieldite-(Sm)", "Samarium vanadate" ], "chemicalFormula": "SmVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.049202089219437, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 174.4986528453151, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.205146656666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0043, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.55537387, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19323.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19324", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19324" }, { "name": "ICSD", "value": "155217" }, { "name": "ICSD", "value": "155218" }, { "name": "ICSD", "value": "155219" }, { "name": "ICSD", "value": "155220" }, { "name": "ICSD", "value": "155221" }, { "name": "ICSD", "value": "155222" }, { "name": "ICSD", "value": "281564" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19324" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium magnesium tungstate", "Magnesium dicalcium tungstate" ], "chemicalFormula": "Ca2MgWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.288938398347654, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 241.31148517005622, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0054736757500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7446999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca4Mg2W2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.30653423, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19324.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19325", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19325" }, { "name": "ICSD", "value": "69314" }, { "name": "ICSD", "value": "89641" }, { "name": "ICSD", "value": "69037" }, { "name": "ICSD", "value": "72628" }, { "name": "ICSD", "value": "68795" }, { "name": "ICSD", "value": "71327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19325" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium nickel diyttrium oxide", "Diyttrium barium nickel oxide", "Diyttrium barium niccolate" ], "chemicalFormula": "BaY2NiO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.945448807779164, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 126.75256459131768, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.049638924027777, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013042749722220748, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2417, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22222228888888887, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Y2Ni1O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.08934404, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19325.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19326", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19326" }, { "name": "ICSD", "value": "24034" }, { "name": "ICSD", "value": "30659" }, { "name": "ICSD", "value": "20228" }, { "name": "ICSD", "value": "171867" }, { "name": "ICSD", "value": "54114" }, { "name": "ICSD", "value": "43000" }, { "name": "ICSD", "value": "653914" }, { "name": "ICSD", "value": "78331" }, { "name": "ICSD", "value": "171866" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19326" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese(III) oxide hydroxide", "Manganese(IV) oxide - gamma", "Manganese oxide - gamma", "Manganese oxide hydroxide (1/1.5/0.5)", "Ramsdellite", "Groutellite", "Manganese(IV) oxide", "Hydrogen manganese(III) oxide", "Groutite" ], "chemicalFormula": "MnO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.510676720658353, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.01805470144535, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8025500391131029, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007985319999999518, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000002666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 127.0, 77.0, 61.0, 0.0, 0.0, 0.0 ], [ 77.0, 138.0, 51.0, 0.0, 0.0, 0.0 ], [ 61.0, 51.0, 333.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 105.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 64.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 70.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 12.3, -6.4, -1.3, 0.0, 0.0, 0.0 ], [ -6.4, 11.0, -0.5, 0.0, 0.0, 0.0 ], [ -1.3, -0.5, 3.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 108.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.56, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.41050381, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19326.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19327", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19327" }, { "name": "ICSD", "value": "92051" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19327" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium niccolate(III)" ], "chemicalFormula": "LuNiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.895832726752293, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 210.30299561629514, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4418820607500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011823017666666935, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11350000000000016, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.199999855, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu4Ni4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.19344296, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19327.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19328", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19328" }, { "name": "ICSD", "value": "28866" }, { "name": "ICSD", "value": "29141" }, { "name": "ICSD", "value": "28343" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19328" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium tungstate(V)" ], "chemicalFormula": "NaWO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.770717718446398, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 62.49732727683829, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1138200077499993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.054358137499994186, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3454000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 386.0, 94.0, 94.0, 0.0, 0.0, -0.0 ], [ 94.0, 386.0, 94.0, -0.0, 0.0, 0.0 ], [ 94.0, 94.0, 386.0, 0.0, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, 49.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 49.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, 49.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.9, -0.6, -0.6, 0.0, -0.0, 0.0 ], [ -0.6, 2.9, -0.6, 0.0, 0.0, -0.0 ], [ -0.6, -0.6, 2.9, -0.0, 0.0, -0.0 ], [ 0.0, 0.0, -0.0, 20.4, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 20.4, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, -0.0, 20.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 191.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 191.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 191.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.58, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na1W1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.18976962, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19328.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19329", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19329" }, { "name": "ICSD", "value": "50376" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19329" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium phyllo-vanado(IV)diphosphate(V)" ], "chemicalFormula": "Na2V(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.719129829690839, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 350.3682961762387, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6117015358608056, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04040266967948991, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7586000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0769231, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4bm", "name": "Space Group" }, { "scalars": 100, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4V2P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -177.29966858, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19329.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1933", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1933" }, { "name": "ICSD", "value": "53313" }, { "name": "ICSD", "value": "25675" }, { "name": "ICSD", "value": "246928" }, { "name": "ICSD", "value": "245993" }, { "name": "ICSD", "value": "245994" }, { "name": "ICSD", "value": "245995" }, { "name": "ICSD", "value": "245996" }, { "name": "ICSD", "value": "180235" }, { "name": "ICSD", "value": "40056" }, { "name": "ICSD", "value": "40057" }, { "name": "ICSD", "value": "167835" }, { "name": "ICSD", "value": "167836" }, { "name": "ICSD", "value": "167837" }, { "name": "ICSD", "value": "167838" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1933" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper nitride (3/1)", "Copper(I) nitride", "Copper nitride (3/1) - LP" ], "chemicalFormula": "Cu3N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.121618800398876, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.51154039585518, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18947214690500047, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18947214690500047, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1899999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 240.0, 54.0, 54.0, 0.0, -0.0, 0.0 ], [ 54.0, 240.0, 54.0, 0.0, 0.0, -0.0 ], [ 54.0, 54.0, 240.0, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 19.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 19.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 19.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.5, -0.8, -0.8, -0.0, 0.0, -0.0 ], [ -0.8, 4.5, -0.8, -0.0, -0.0, 0.0 ], [ -0.8, -0.8, 4.5, 0.0, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, 52.7, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, 52.7, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, -0.0, 52.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.74, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cu3N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.49102065, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1933.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19330", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19330" }, { "name": "ICSD", "value": "60555" }, { "name": "ICSD", "value": "60552" }, { "name": "ICSD", "value": "60553" }, { "name": "ICSD", "value": "60554" }, { "name": "ICSD", "value": "62219" }, { "name": "ICSD", "value": "60556" }, { "name": "ICSD", "value": "60557" }, { "name": "ICSD", "value": "60558" }, { "name": "ICSD", "value": "22351" }, { "name": "ICSD", "value": "23699" }, { "name": "ICSD", "value": "77334" }, { "name": "ICSD", "value": "409785" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19330" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Powellite", "Calcium molybdate" ], "chemicalFormula": "CaMoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.06527624135884, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 163.4003048689012, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.712723470833332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5057, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.07860136, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19330.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19331", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19331" }, { "name": "ICSD", "value": "31853" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19331" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel manganese(IV) oxide" ], "chemicalFormula": "MnNiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.381676540753357, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 99.74301289848312, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.498097105217863, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3822, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.00000008, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 306.0, 121.0, 114.0, 0.0, -0.0, 0.0 ], [ 121.0, 306.0, 114.0, -0.0, 0.0, 0.0 ], [ 114.0, 114.0, 269.0, -0.0, -0.0, 0.0 ], [ 0.0, -0.0, -0.0, 88.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 88.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 93.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.2, -1.2, -1.3, -0.0, 0.0, -0.0 ], [ -1.2, 4.2, -1.3, 0.0, -0.0, -0.0 ], [ -1.3, -1.3, 4.8, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 11.4, -0.0, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, 11.4, -0.1 ], [ -0.0, -0.0, 0.0, -0.0, -0.1, 10.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 176.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn2Ni2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.56367094, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19331.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19332", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19332" }, { "name": "ICSD", "value": "68425" }, { "name": "ICSD", "value": "73826" }, { "name": "ICSD", "value": "62758" }, { "name": "ICSD", "value": "62423" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19332" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium digadolinium niccolate", "Barium nickel digadolinium pentaoxide", "Barium digadolinium nickel oxide", "Barium nickel digadolinium oxide" ], "chemicalFormula": "BaGd2NiO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.548650625785559, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 129.90098162420657, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0124963529166657, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005477837222226611, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0620999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7777778222222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Gd2Ni1O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.01792135, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19332.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19333", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19333" }, { "name": "ICSD", "value": "246811" }, { "name": "ICSD", "value": "420463" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19333" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diiron diborate" ], "chemicalFormula": "Fe2B2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.748785745554149, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 188.97206761931378, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.385860373287036, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4246, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8888888611111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe4B4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.90408888, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19333.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19334", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19334" }, { "name": "ICSD", "value": "85063" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19334" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasodium tungstate" ], "chemicalFormula": "Na4WO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.684362700739742, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 252.24914112802495, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.151376720124999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8W2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.07891465, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19334.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19335", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19335" }, { "name": "ICSD", "value": "15921" }, { "name": "ICSD", "value": "15898" }, { "name": "ICSD", "value": "246524" }, { "name": "ICSD", "value": "82621" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19335" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium chromium(III) bis(chromate(VI))", "Potassium chromium bis(chromate(VI))", "Potassium chromate *", "Potassium chromium bis(chromate)" ], "chemicalFormula": "KCr3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7892264604250157, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 192.34361611677411, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9611578549999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8261, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2500000416666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K1Cr3O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.37535497, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19335.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19336", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19336" }, { "name": "ICSD", "value": "157948" }, { "name": "ICSD", "value": "157949" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19336" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dineodymium cobalto(II)manganate(IV)" ], "chemicalFormula": "Nd2MnCoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.939236594821459, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.50816534537606, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.820173266983931, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0807000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.600000015, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd4Mn2Co2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.69850499, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19336.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19337", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19337" }, { "name": "ICSD", "value": "151442" }, { "name": "ICSD", "value": "99734" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19337" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium cobalt diantimonate", "Tribarium manganese diantimonate" ], "chemicalFormula": "Ba3CoSb2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.347383296263664, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 449.14710786213675, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.45817766775, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8777, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2000133, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba6Co2Sb4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -188.47385942, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19337.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19338", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19338" }, { "name": "ICSD", "value": "68009" }, { "name": "ICSD", "value": "63270" }, { "name": "ICSD", "value": "165327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19338" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium dioxomolybdate(III)", "Lithium molybdate(III)", "Lithium phyllo-dioxomolydate(III)" ], "chemicalFormula": "LiMoO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.078226692750232, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 44.104600110988336, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.052441318125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011332652187498127, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.749999975, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li1Mo1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.91640476, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19338.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19339", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19339" }, { "name": "ICSD", "value": "67717" }, { "name": "ICSD", "value": "67714" }, { "name": "ICSD", "value": "67715" }, { "name": "ICSD", "value": "67716" }, { "name": "ICSD", "value": "173477" }, { "name": "ICSD", "value": "91042" }, { "name": "ICSD", "value": "93919" }, { "name": "ICSD", "value": "84933" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19339" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum nickel(III) oxide", "Perovskite", "Lanthanum niccolate(III)" ], "chemicalFormula": "LaNiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.963112790591075, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 117.13827016263018, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3778523062500008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Ni2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.25576748, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19339.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1934", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1934" }, { "name": "ICSD", "value": "104792" }, { "name": "ICSD", "value": "642409" }, { "name": "ICSD", "value": "642412" }, { "name": "ICSD", "value": "104791" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1934" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium zinc (1/1)" ], "chemicalFormula": "LiZn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.082777472458159, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.85208867972721, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.21169900750000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.525e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 56.0, 35.0, 35.0, -0.0, 0.0, 0.0 ], [ 35.0, 56.0, 35.0, -0.0, 0.0, 0.0 ], [ 35.0, 35.0, 56.0, -0.0, 0.0, 0.0 ], [ -0.0, -0.0, -0.0, 44.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 44.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 44.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 34.9, -13.5, -13.5, -0.0, -0.0, -0.0 ], [ -13.5, 34.9, -13.5, 0.0, 0.0, -0.0 ], [ -13.5, -13.5, 34.9, 0.0, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, 22.6, -0.0, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, 22.6, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 22.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li2Zn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.20884223, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1934.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19340", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19340" }, { "name": "ICSD", "value": "202540" }, { "name": "ICSD", "value": "202541" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19340" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium vanadium(III) oxide" ], "chemicalFormula": "LiVO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9255868077410927, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 38.02014940180658, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.485375550625001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7864999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49999995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 256.0, 109.0, 46.0, -22.0, -0.0, 0.0 ], [ 109.0, 256.0, 46.0, 22.0, 0.0, 0.0 ], [ 46.0, 46.0, 196.0, 0.0, -0.0, 0.0 ], [ -22.0, 22.0, 0.0, 49.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 49.0, -22.0 ], [ 0.0, 0.0, 0.0, 0.0, -22.0, 73.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.4, -2.5, -0.7, 3.5, -0.0, -0.0 ], [ -2.5, 5.4, -0.7, -3.5, -0.0, -0.0 ], [ -0.7, -0.7, 5.4, 0.0, 0.0, 0.0 ], [ 3.5, -3.5, -0.0, 23.4, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 23.4, 6.9 ], [ -0.0, -0.0, 0.0, -0.0, 6.9, 15.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 123.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li1V1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.71258526, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19340.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19341", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19341" }, { "name": "ICSD", "value": "8212" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19341" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dithallium tungstate" ], "chemicalFormula": "Tl2WO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.173077639863024, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 304.0025173386772, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.703170752142857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.319, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl4W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.39334234, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19341.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19342", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19342" }, { "name": "ICSD", "value": "50728" }, { "name": "ICSD", "value": "50729" }, { "name": "ICSD", "value": "50730" }, { "name": "ICSD", "value": "50731" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19342" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tungsten oxide - beta", "Krasnogorite high" ], "chemicalFormula": "WO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.674645140086211, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 461.41941199242217, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.184222238437499, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3331, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.125e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 109.0, 77.0, -9.0, 0.0, 0.0, 0.0 ], [ 77.0, 129.0, 24.0, 0.0, 0.0, -0.0 ], [ -9.0, 24.0, 141.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 56.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 66.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 55.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 16.9, -10.6, 2.9, 0.0, 0.0, -0.0 ], [ -10.6, 14.7, -3.2, 0.0, 0.0, 0.0 ], [ 2.9, -3.2, 7.9, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 17.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.2, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 0.0, 18.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.55, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "W8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -240.3576824, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19342.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19343", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19343" }, { "name": "ICSD", "value": "96561" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19343" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetracobalt hexakis(borate) oxide" ], "chemicalFormula": "Co4B6O13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9297770845328324, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 214.90662167162847, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3765672441847823, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8023999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5217391130434783, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co4B6O13", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -170.70858138, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19343.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19344", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19344" }, { "name": "ICSD", "value": "31300" }, { "name": "ICSD", "value": "280062" }, { "name": "ICSD", "value": "37023" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19344" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nichromite low", "Nickel dichromate(III)", "Nichromite", "Nickel dichromium oxide" ], "chemicalFormula": "Cr2NiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.995812154546023, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 150.69272610432358, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9341451342857152, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010495984285713078, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4319000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.57142845, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4Ni2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.67242865, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19344.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19345", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19345" }, { "name": "ICSD", "value": "97048" }, { "name": "ICSD", "value": "84355" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19345" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium mangano(III)manganate(IV)", "Erbium dimanganese pentaoxide" ], "chemicalFormula": "ErMn2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.593709525426963, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 359.75605725196044, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6668990141785773, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0779, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.874999990625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Mn8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -248.11215041, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19345.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19346", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19346" }, { "name": "ICSD", "value": "72049" }, { "name": "ICSD", "value": "72050" }, { "name": "ICSD", "value": "56293" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19346" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron bis(phosphate(V))", "Sarcopside", "Triron bis(phosphate(V))" ], "chemicalFormula": "Fe3(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7671868853748687, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 315.14532841310137, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4046634058608065, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4932, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9230769769230769, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe6P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -186.24195588, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19346.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19347", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19347" }, { "name": "ICSD", "value": "2507" }, { "name": "ICSD", "value": "241188" }, { "name": "ICSD", "value": "241189" }, { "name": "ICSD", "value": "241190" }, { "name": "ICSD", "value": "241191" }, { "name": "ICSD", "value": "241192" }, { "name": "ICSD", "value": "241193" }, { "name": "ICSD", "value": "241194" }, { "name": "ICSD", "value": "241195" }, { "name": "ICSD", "value": "241196" }, { "name": "ICSD", "value": "241197" }, { "name": "ICSD", "value": "241198" }, { "name": "ICSD", "value": "241199" }, { "name": "ICSD", "value": "241200" }, { "name": "ICSD", "value": "241201" }, { "name": "ICSD", "value": "241202" }, { "name": "ICSD", "value": "241203" }, { "name": "ICSD", "value": "241204" }, { "name": "ICSD", "value": "241205" }, { "name": "ICSD", "value": "241206" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19347" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium trivanadate(IV)", "Strontium trivanadate(IV)" ], "chemicalFormula": "CaV3O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.304874827558404, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 612.7862875469671, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.720020681249999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0003409095454394162, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4386, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27272730227272723, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4V12O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -334.95539182, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19347.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19348", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19348" }, { "name": "ICSD", "value": "1975" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19348" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraaluminium cobalt bis(borate) dioxide" ], "chemicalFormula": "Al4Co(BO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9667431754222577, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 291.75414444429026, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0352342097549014, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.028667923668702855, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8938999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17647058823529413, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Al8Co2B4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -255.03294301, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19348.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19349", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19349" }, { "name": "ICSD", "value": "62513" }, { "name": "ICSD", "value": "159538" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19349" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Clinopyroxene", "Sodium manganese(III) catena-disilicate", "Manganese sodium catena-disilicate", "Namansilite" ], "chemicalFormula": "NaMn(SiO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4458251173890706, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 221.7652062025026, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.800847972983932, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00857821243749246, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0161999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2Mn2Si4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -146.09997691, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19349.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1935", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1935" }, { "name": "ICSD", "value": "412681" }, { "name": "ICSD", "value": "615954" }, { "name": "ICSD", "value": "170241" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1935" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Barium dimagnesium", "Barium magnesium (1/2)" ], "chemicalFormula": "BaMg2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0309742076011563, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 407.4671761701853, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08833265749999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3333333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 40.0, 14.0, 10.0, 0.0, 0.0, 0.0 ], [ 14.0, 40.0, 10.0, 0.0, 0.0, 0.0 ], [ 10.0, 10.0, 46.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 29.3, -9.2, -4.3, 0.0, 0.0, 0.0 ], [ -9.2, 29.3, -4.3, 0.0, 0.0, 0.0 ], [ -4.3, -4.3, 23.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 86.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 86.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 77.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba4Mg8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.51594377, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1935.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19350", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19350" }, { "name": "ICSD", "value": "63520" }, { "name": "ICSD", "value": "73898" }, { "name": "ICSD", "value": "73899" }, { "name": "ICSD", "value": "73900" }, { "name": "ICSD", "value": "73901" }, { "name": "ICSD", "value": "86554" }, { "name": "ICSD", "value": "86557" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19350" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum vanadate(III)" ], "chemicalFormula": "LaVO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.252273325343821, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 252.6768369872203, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2863070162500008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9979999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39999994499999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4V4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.81109096, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19350.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19351", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19351" }, { "name": "ICSD", "value": "85554" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19351" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese silicon oxide silicate - HP" ], "chemicalFormula": "MnSi2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9306755468198156, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 161.46793190174466, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.888661394198664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10000557984375291, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4858000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.624999925, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2Si4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -125.20942745, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19351.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19352", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19352" }, { "name": "ICSD", "value": "28018" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19352" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium aluminium bis(molybdate)" ], "chemicalFormula": "KAl(MoO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1813307385301686, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.45449059705803, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.442559554999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8863000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K1Al1Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.68612248, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19352.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19353", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19353" }, { "name": "ICSD", "value": "28932" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19353" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium chromium oxide" ], "chemicalFormula": "PrCrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.701517952414087, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 59.692008133126656, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0106445987499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04005498700000132, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2733999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr1Cr1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.15690393, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19353.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19354", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19354" }, { "name": "ICSD", "value": "163257" }, { "name": "ICSD", "value": "163259" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19354" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium heptamanganate(III) - II", "Praseodymium heptamanganate(III)" ], "chemicalFormula": "PrMn7O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.468353038658225, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.8684293760944, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2520410805687576, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020217134187522134, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.39999964, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr1Mn7O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -152.96758854, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19354.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19356", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19356" }, { "name": "ICSD", "value": "69539" }, { "name": "ICSD", "value": "174277" }, { "name": "ICSD", "value": "160749" }, { "name": "ICSD", "value": "163248" }, { "name": "ICSD", "value": "279601" }, { "name": "ICSD", "value": "162203" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19356" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium manganate(III)", "Ytterbium manganese(III) oxide" ], "chemicalFormula": "YbMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.344155100743765, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 374.39511269106066, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5104679628845274, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20328447683333373, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.59999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3cm", "name": "Space Group" }, { "scalars": 185, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb6Mn6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -205.55518421, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19356.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19357", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19357" }, { "name": "ICSD", "value": "167590" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19357" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum chromium oxide (1/1/3)" ], "chemicalFormula": "LaCrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.476456986250319, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.50598348608113, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.18446871325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009011134499999685, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2693000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.60000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Cr2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.34676969, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19357.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19358", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19358" }, { "name": "ICSD", "value": "97044" }, { "name": "ICSD", "value": "84671" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19358" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Samarium mangano(III)manganate(IV)", "Samarium dimanganese pentaoxide" ], "chemicalFormula": "SmMn2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.970468101533779, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 378.50987798558594, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6387118601160786, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0884999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.87500014375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 183.0, 97.0, 107.0, 0.0, 0.0, 0.0 ], [ 97.0, 315.0, 103.0, 0.0, 0.0, 0.0 ], [ 107.0, 103.0, 300.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 82.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 70.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 69.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.6, -1.6, -2.1, 0.0, 0.0, 0.0 ], [ -1.6, 3.9, -0.8, 0.0, 0.0, 0.0 ], [ -2.1, -0.8, 4.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 152.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 147.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 157.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sm4Mn8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -247.8039526, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19358.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19359", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19359" }, { "name": "ICSD", "value": "167376" }, { "name": "ICSD", "value": "75588" }, { "name": "ICSD", "value": "420380" }, { "name": "ICSD", "value": "37157" }, { "name": "ICSD", "value": "167377" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19359" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium ferrate(III) - alpha", "Sodium ferrate(III)", "Sodium irondioxid - alpha" ], "chemicalFormula": "NaFeO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.176982858473483, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 44.06133847770933, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9364801568749996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9393999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2499999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 251.0, 80.0, 47.0, 1.0, -0.0, 0.0 ], [ 80.0, 251.0, 47.0, -1.0, 0.0, 0.0 ], [ 47.0, 47.0, 195.0, 0.0, -0.0, 0.0 ], [ 1.0, -1.0, 0.0, 55.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 55.0, 1.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 85.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.6, -1.3, -0.8, -0.2, 0.0, -0.0 ], [ -1.3, 4.6, -0.8, 0.2, -0.0, -0.0 ], [ -0.8, -0.8, 5.5, 0.0, -0.0, 0.0 ], [ -0.2, 0.2, 0.0, 18.1, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, 18.1, -0.3 ], [ -0.0, -0.0, 0.0, -0.0, -0.3, 11.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na1Fe1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.25327385, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19359.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1936", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1936" }, { "name": "ICSD", "value": "611457" }, { "name": "ICSD", "value": "611451" }, { "name": "ICSD", "value": "44068" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1936" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tantalum arsenide (1/1)" ], "chemicalFormula": "TaAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.02632567943922, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.65852722788446, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5462824999999984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.925e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1md", "name": "Space Group" }, { "scalars": 109, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 295.0, 148.0, 119.0, 0.0, 0.0, 0.0 ], [ 148.0, 295.0, 119.0, 0.0, 0.0, 0.0 ], [ 119.0, 119.0, 237.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 94.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 94.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 175.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.0, -1.8, -1.6, 0.0, 0.0, 0.0 ], [ -1.8, 5.0, -1.6, 0.0, 0.0, 0.0 ], [ -1.6, -1.6, 5.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 176.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 178.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.58, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ta2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.20814099, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1936.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19360", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19360" }, { "name": "ICSD", "value": "90464" }, { "name": "ICSD", "value": "26988" }, { "name": "ICSD", "value": "95967" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19360" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium chromium(V) oxide", "Lutetium(II) chromate", "Lutetium chromate(V)" ], "chemicalFormula": "LuCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.222731937595929, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 155.28599710758678, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.799746821666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23330000000000028, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666668333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu2Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.76617671, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19360.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19361", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19361" }, { "name": "ICSD", "value": "73248" }, { "name": "ICSD", "value": "150417" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19361" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dichromium tris(sulfate(VI))" ], "chemicalFormula": "Cr2(SO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9335261467731395, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 443.99137519474925, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1396194283639707, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6831, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35294117647058826, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4S6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -225.63350287, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19361.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19362", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19362" }, { "name": "ICSD", "value": "153864" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19362" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium iron(III) bis(molybdate) - paraelastic" ], "chemicalFormula": "KFe(MoO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2067738869120537, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 214.8022556913535, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1214186466666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5929, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41666675000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K1Fe1Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.81246398, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19362.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19363", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19363" }, { "name": "ICSD", "value": "2533" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19363" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury molybdate" ], "chemicalFormula": "HgMoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.756781161498788, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 177.20571307119926, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6098217216666661, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2464000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg2Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.45376105, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19363.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19364", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19364" }, { "name": "ICSD", "value": "73068" }, { "name": "ICSD", "value": "74974" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19364" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Didysprosium barium cobalt pentaoxide - HT", "Didysprosium barium cobalt oxide" ], "chemicalFormula": "BaDy2CoO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.845616982255557, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 509.0286594856182, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1916639118055565, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8435999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333334166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Dy8Co4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -265.0094985, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19364.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19365", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19365" }, { "name": "ICSD", "value": "78169" }, { "name": "ICSD", "value": "418460" }, { "name": "ICSD", "value": "14237" }, { "name": "ICSD", "value": "167695" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19365" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium bis(vanadate)", "Tribarium divanadate(V)", "Tribarium bis(vanadate(V))", "Tribarium divanadate" ], "chemicalFormula": "Ba3V2O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.9117183904084785, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.99782004669945, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0313614061538465, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7426999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba3V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.84549861, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19365.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19366", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19366" }, { "name": "ICSD", "value": "68481" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19366" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium iron iron(III) oxide" ], "chemicalFormula": "Lu(FeO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.667938936170053, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 87.32467659071509, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5567900550000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07749202919644027, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2857142285714287, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu1Fe2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.81264085, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19366.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19367", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19367" }, { "name": "ICSD", "value": "10240" }, { "name": "ICSD", "value": "97250" }, { "name": "ICSD", "value": "97251" }, { "name": "ICSD", "value": "97252" }, { "name": "ICSD", "value": "159525" }, { "name": "ICSD", "value": "159526" }, { "name": "ICSD", "value": "159527" }, { "name": "ICSD", "value": "159528" }, { "name": "ICSD", "value": "97257" }, { "name": "ICSD", "value": "97258" }, { "name": "ICSD", "value": "97255" }, { "name": "ICSD", "value": "97260" }, { "name": "ICSD", "value": "97261" }, { "name": "ICSD", "value": "97262" }, { "name": "ICSD", "value": "97259" }, { "name": "ICSD", "value": "97256" }, { "name": "ICSD", "value": "9670" }, { "name": "ICSD", "value": "97254" }, { "name": "ICSD", "value": "97253" }, { "name": "ICSD", "value": "10239" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19367" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium chromium catena-disilicate", "Sodium chromium catena-silicate", "Kosmochlor", "Chromium sodium catena-disilicate" ], "chemicalFormula": "NaCr(SiO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4288442531112477, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 220.01398537106178, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.905234492750002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8718999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29999643, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2Cr2Si4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.48181783, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19367.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19368", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19368" }, { "name": "ICSD", "value": "72200" }, { "name": "ICSD", "value": "20401" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19368" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium divanadate - alpha", "Distrontium divanadate" ], "chemicalFormula": "Sr2V2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.831838785227767, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 674.5032330522824, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9311139078409085, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0014394792045475668, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3868, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr8V8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -320.13734095, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19368.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19369", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19369" }, { "name": "ICSD", "value": "65219" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19369" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium titanium oxide (1/2/5)" ], "chemicalFormula": "Ti2CrO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.227618421453386, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 178.89491208454783, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.105454981822917, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022749365208330374, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2987000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.500000025, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti4Cr2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.86332343, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19369.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1937", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1937" }, { "name": "ICSD", "value": "103146" }, { "name": "ICSD", "value": "402700" }, { "name": "ICSD", "value": "629442" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1937" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium copper", "Copper ytterbium (1/1)" ], "chemicalFormula": "YbCu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.05170688664507, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 173.60715104168202, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.29990114499999976, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb4Cu4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.90903376, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1937.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19370", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19370" }, { "name": "ICSD", "value": "80203" }, { "name": "ICSD", "value": "161910" }, { "name": "ICSD", "value": "161911" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19370" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum cobalt oxide phosphide", "Lanthanum cobalt phosphide oxide" ], "chemicalFormula": "LaCoPO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.175231463035794, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 131.66132135710114, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9194205167113099, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21956482354166607, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013799999999999812, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1770162625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La2Co2P2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.95588849, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19370.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19372", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19372" }, { "name": "ICSD", "value": "8217" }, { "name": "ICSD", "value": "80829" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19372" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tungsten(IV) oxide" ], "chemicalFormula": "WO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.598378986372136, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.36219066607256, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0323614325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2391000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.666666675, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 431.0, 176.0, 176.0, 0.0, 0.0, 0.0 ], [ 176.0, 276.0, 200.0, 0.0, 0.0, 0.0 ], [ 176.0, 200.0, 276.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 218.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 46.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 46.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 3.3, -1.2, -1.2, 0.0, 0.0, 0.0 ], [ -1.2, 8.1, -5.1, 0.0, 0.0, 0.0 ], [ -1.2, -5.1, 8.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 21.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 229.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 226.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 232.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.66, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "W4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.6866709, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19372.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19373", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19373" }, { "name": "ICSD", "value": "2899" }, { "name": "ICSD", "value": "51443" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19373" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium vanadate", "Lithium catena-vanadate" ], "chemicalFormula": "LiVO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.822865099053014, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 249.13556569416892, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4202105772500007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020126461500000303, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0342000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4V4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -136.42149545, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19373.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19374", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19374" }, { "name": "ICSD", "value": "179" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19374" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium strontium hexanitroniccolate" ], "chemicalFormula": "K2SrNi(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.707086758680257, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 307.03527711808937, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3052255731490912, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07143472378581883, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1971, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09090910454545455, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm3", "name": "Space Group" }, { "scalars": 202, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K2Sr1Ni1N6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.72352688, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19374.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19375", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19375" }, { "name": "ICSD", "value": "54075" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19375" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium chromium oxide diselenide" ], "chemicalFormula": "CeCrSe2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.3915349664226895, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 190.19204471385362, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8944871956875005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8000000500000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ce2Cr2Se4O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.50106108, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19375.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19376", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19376" }, { "name": "ICSD", "value": "65359" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19376" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Manganese titanate - HP", "Pyrophanite HP" ], "chemicalFormula": "TiMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.484799552996332, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.67261982457812, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9329256905511962, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.033542497999969, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8848000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.00000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3c", "name": "Space Group" }, { "scalars": 161, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 278.0, 129.0, 85.0, 19.0, 0.0, 0.0 ], [ 129.0, 278.0, 85.0, -19.0, -0.0, 0.0 ], [ 85.0, 85.0, 190.0, 0.0, -0.0, 0.0 ], [ 19.0, -19.0, 0.0, 51.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, 51.0, 19.0 ], [ 0.0, 0.0, 0.0, -0.0, 19.0, 75.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.2, -2.2, -1.3, -2.7, 0.0, -0.0 ], [ -2.2, 5.2, -1.3, 2.7, 0.0, -0.0 ], [ -1.3, -1.3, 6.4, -0.0, 0.0, 0.0 ], [ -2.7, 2.7, -0.0, 21.5, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 21.5, -5.5 ], [ -0.0, -0.0, 0.0, 0.0, -5.5, 14.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 145.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 149.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.74, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 2.485875, 1.18841 ], [ 1.18841, -1.18841, 0.0, 2.485875, 0.0, 0.0 ], [ 1.4457, 1.4457, 3.21567, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 3.21567, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Ti2Mn2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.48196142, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19376.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19377", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19377" }, { "name": "ICSD", "value": "203219" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19377" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilanthanum lithium molybdate" ], "chemicalFormula": "LiLa2MoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.034446037060957, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 262.3470445822085, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1146076337500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002160403333341776, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6197999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2La4Mo2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.27442405, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19377.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19378", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19378" }, { "name": "ICSD", "value": "25624" }, { "name": "ICSD", "value": "4149" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19378" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver chromium oxide", "Chromium silver oxide" ], "chemicalFormula": "CrAgO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.28075900722509, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 50.72573946671368, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6831055531250003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6634000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.75000005, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr1Ag1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.65618845, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19378.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19379", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19379" }, { "name": "ICSD", "value": "74161" }, { "name": "ICSD", "value": "18175" }, { "name": "ICSD", "value": "16985" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19379" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt sulfate - alpha", "Cobalt sulfate(VI) - B", "Cobalt sulfate(VI) - alpha, HT" ], "chemicalFormula": "CoSO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6308436650109708, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 283.5446237127475, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8809299273437503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7685999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49999996666666663, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co4S4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -147.67608136, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19379.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1938", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1938" }, { "name": "ICSD", "value": "169721" }, { "name": "ICSD", "value": "169723" }, { "name": "ICSD", "value": "161061" }, { "name": "ICSD", "value": "151590" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1938" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium oxide", "Dialuminium trioxide - HP, Rh2O3(II)-type, P12/c1 setting", "Dialuminium trioxide - HP, Rh2O3(II)-type", "Aluminium oxide - HP" ], "chemicalFormula": "Al2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.953068102052733, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 171.32077146614395, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.34879168375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09336438900000044, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.313199999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Al8O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -147.7586627, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1938.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19380", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19380" }, { "name": "ICSD", "value": "416147" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19380" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury(II) chromate(VI) - beta" ], "chemicalFormula": "CrHgO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.465359191297763, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 192.37511651246442, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.320471601666668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3635, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr2Hg2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.57005399, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19380.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19381", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19381" }, { "name": "ICSD", "value": "28248" }, { "name": "ICSD", "value": "16505" }, { "name": "ICSD", "value": "16506" }, { "name": "ICSD", "value": "16507" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19381" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium chromium oxide" ], "chemicalFormula": "DyCrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.650229693114469, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 227.90531483412195, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.22693058975, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4922, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.60000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4Cr4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -164.23637058, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19381.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19383", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19383" }, { "name": "ICSD", "value": "419418" }, { "name": "ICSD", "value": "85567" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19383" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hemimanganese dititanium tris(phosphate(V))", "Manganese titanium phosphate(V) (0.50/2/3)" ], "chemicalFormula": "Ti4Mn(PO4)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9537385941658147, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 458.87225384724485, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.011645853359355, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4649, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14285716285714287, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ti4Mn1P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -278.50745752, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19383.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19384", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19384" }, { "name": "ICSD", "value": "80349" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19384" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel catena-trioxoarsenate(III)" ], "chemicalFormula": "Ni(AsO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.501469965098567, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 91.91886939981374, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.550796610833333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2402, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22222226666666664, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31m", "name": "Space Group" }, { "scalars": 162, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 346.0, 141.0, 61.0, -0.0, 3.0, 0.0 ], [ 141.0, 346.0, 61.0, -0.0, -3.0, 0.0 ], [ 61.0, 61.0, 196.0, 0.0, -0.0, 0.0 ], [ -0.0, -0.0, 0.0, 57.0, 0.0, -3.0 ], [ 3.0, -3.0, -0.0, 0.0, 57.0, -0.0 ], [ 0.0, 0.0, 0.0, -3.0, -0.0, 103.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.6, -1.3, -0.7, 0.0, -0.2, -0.0 ], [ -1.3, 3.6, -0.7, -0.0, 0.2, -0.0 ], [ -0.7, -0.7, 5.5, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 17.7, -0.0, 0.5 ], [ -0.2, 0.2, -0.0, -0.0, 17.7, 0.0 ], [ -0.0, -0.0, 0.0, 0.5, 0.0, 9.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 148.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 157.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni1As2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.28587431, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19384.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19385", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19385" }, { "name": "ICSD", "value": "98061" }, { "name": "ICSD", "value": "422983" }, { "name": "ICSD", "value": "422984" }, { "name": "ICSD", "value": "422985" }, { "name": "ICSD", "value": "182286" }, { "name": "ICSD", "value": "422987" }, { "name": "ICSD", "value": "98060" }, { "name": "ICSD", "value": "280589" }, { "name": "ICSD", "value": "280590" }, { "name": "ICSD", "value": "154127" }, { "name": "ICSD", "value": "163216" }, { "name": "ICSD", "value": "163217" }, { "name": "ICSD", "value": "422988" }, { "name": "ICSD", "value": "422986" }, { "name": "ICSD", "value": "164405" }, { "name": "ICSD", "value": "164406" }, { "name": "ICSD", "value": "162200" }, { "name": "ICSD", "value": "182285" }, { "name": "ICSD", "value": "181183" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19385" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium manganate(III)", "Yttrium manganate(III) - RT", "Yttrium manganate" ], "chemicalFormula": "YMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.901927995347163, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 389.9215970565702, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0500388498845297, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.80000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3cm", "name": "Space Group" }, { "scalars": 185, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y6Mn6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -251.37985814, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19385.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19386", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19386" }, { "name": "ICSD", "value": "73258" }, { "name": "ICSD", "value": "167701" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19386" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium vanadate", "Tristrontium divanadate" ], "chemicalFormula": "Sr3V2O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.272812350102841, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 191.49236894145116, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.03395043923077, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.676, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr3V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.15063265, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19386.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19387", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19387" }, { "name": "ICSD", "value": "87937" }, { "name": "ICSD", "value": "28289" }, { "name": "ICSD", "value": "82850" }, { "name": "ICSD", "value": "200806" }, { "name": "ICSD", "value": "84454" }, { "name": "ICSD", "value": "67911" }, { "name": "ICSD", "value": "67912" }, { "name": "ICSD", "value": "67913" }, { "name": "ICSD", "value": "67914" }, { "name": "ICSD", "value": "67915" }, { "name": "ICSD", "value": "166032" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19387" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cadmium tungstate", "Cadmium tungstate(VI)" ], "chemicalFormula": "CdWO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.517865793013933, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 159.14272427998156, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.997508520833333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2878000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 218.0, 83.0, 99.0, 0.0, -14.0, 0.0 ], [ 83.0, 147.0, 89.0, 0.0, 5.0, 0.0 ], [ 99.0, 89.0, 175.0, 0.0, -7.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.0, 0.0, 8.0 ], [ -14.0, 5.0, -7.0, 0.0, 52.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.0, 0.0, 55.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.7, -2.3, -2.6, 0.0, 1.6, 0.0 ], [ -2.3, 10.8, -4.3, 0.0, -2.2, 0.0 ], [ -2.6, -4.3, 9.4, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 43.0, 0.0, -5.9 ], [ 1.6, -2.2, 1.0, 0.0, 20.2, 0.0 ], [ 0.0, 0.0, 0.0, -5.9, 0.0, 19.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 118.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.78, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cd2W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.880925, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19387.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19388", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19388" }, { "name": "ICSD", "value": "27014" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19388" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dinickel arsenate" ], "chemicalFormula": "BaNi2(AsO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.024000900330066, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 176.01980435673843, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8758973730769226, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8416, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30769232307692307, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Ni2As2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.72178059, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19388.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19389", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19389" }, { "name": "ICSD", "value": "172390" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19389" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium neodymium molybdate(V)" ], "chemicalFormula": "Ba2NdMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.278769739892785, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 161.54613346677064, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0045621892499987, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Nd1Mo1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.39671415, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19389.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1939", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1939" }, { "name": "ICSD", "value": "630848" }, { "name": "ICSD", "value": "103265" }, { "name": "ICSD", "value": "103266" }, { "name": "ICSD", "value": "630851" }, { "name": "ICSD", "value": "630820" }, { "name": "ICSD", "value": "630849" }, { "name": "ICSD", "value": "630824" }, { "name": "ICSD", "value": "630825" }, { "name": "ICSD", "value": "630856" }, { "name": "ICSD", "value": "630840" }, { "name": "ICSD", "value": "630844" }, { "name": "ICSD", "value": "630845" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1939" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium nickel (1/2)" ], "chemicalFormula": "ErNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.522471699048042, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 89.83923988922554, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4808297166666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er2Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.13283486, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1939.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19390", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19390" }, { "name": "ICSD", "value": "108651" }, { "name": "ICSD", "value": "67749" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19390" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tungsten oxide", "Lithium tungsten oxide (0.4/1/3)" ], "chemicalFormula": "WO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.680819298867769, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.624123217915205, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1820714534374996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0021507849999995443, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4706000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 596.0, 37.0, 37.0, 0.0, 0.0, 0.0 ], [ 37.0, 596.0, 37.0, 0.0, 0.0, 0.0 ], [ 37.0, 37.0, 596.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 68.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 68.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 68.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 1.7, -0.1, -0.1, 0.0, 0.0, 0.0 ], [ -0.1, 1.7, -0.1, 0.0, 0.0, 0.0 ], [ -0.1, -0.1, 1.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 223.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 223.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 223.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 152.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.85, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "W1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.03610716, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19390.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19391", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19391" }, { "name": "ICSD", "value": "420136" }, { "name": "ICSD", "value": "420137" }, { "name": "ICSD", "value": "420138" }, { "name": "ICSD", "value": "182323" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19391" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium vanadate(III) - LT", "Sodium vanadate(III) - HT", "Sodium vanadate(III) - nonmagnetic" ], "chemicalFormula": "NaVO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9727471336021747, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 44.27691897525158, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.344169581874999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7714000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 197.0, 125.0, 50.0, -6.0, -0.0, 0.0 ], [ 125.0, 197.0, 50.0, 6.0, 0.0, 0.0 ], [ 50.0, 50.0, 195.0, 0.0, -0.0, 0.0 ], [ -6.0, 6.0, 0.0, 55.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 55.0, -6.0 ], [ 0.0, 0.0, 0.0, 0.0, -6.0, 36.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.8, -5.4, -0.9, 1.5, -0.0, -0.0 ], [ -5.4, 8.8, -0.9, -1.5, -0.0, -0.0 ], [ -0.9, -0.9, 5.6, -0.0, 0.0, 0.0 ], [ 1.5, -1.5, -0.0, 18.4, -0.0, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, 18.4, 3.1 ], [ -0.0, -0.0, 0.0, -0.0, 3.1, 28.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.68, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na1V1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.55175404, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19391.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19393", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19393" }, { "name": "ICSD", "value": "66704" }, { "name": "ICSD", "value": "84352" }, { "name": "ICSD", "value": "97043" }, { "name": "ICSD", "value": "84670" }, { "name": "ICSD", "value": "91768" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19393" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium mangano(III)manganate(IV)", "Neodymium dimanganese pentaoxide", "Neodymium manganese(III) manganese(IV) oxide", "Neodymium manganeo(III)manganate(IV)" ], "chemicalFormula": "NdMn2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.737953427143951, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 386.76585168072614, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6203124923035777, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2426, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.875000071875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Mn8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -247.40980161, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19393.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19394", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19394" }, { "name": "ICSD", "value": "89344" }, { "name": "ICSD", "value": "89345" }, { "name": "ICSD", "value": "89346" }, { "name": "ICSD", "value": "89347" }, { "name": "ICSD", "value": "89348" }, { "name": "ICSD", "value": "89349" }, { "name": "ICSD", "value": "89350" }, { "name": "ICSD", "value": "89351" }, { "name": "ICSD", "value": "89352" }, { "name": "ICSD", "value": "418090" }, { "name": "ICSD", "value": "418091" }, { "name": "ICSD", "value": "170768" }, { "name": "ICSD", "value": "56720" }, { "name": "ICSD", "value": "201818" }, { "name": "ICSD", "value": "9214" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19394" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium vanadium(III) vanadium(IV) oxide", "Lithium vanadium oxide (1/2/4)", "Lithium divanadate" ], "chemicalFormula": "LiV2O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9018321909225198, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 147.09858299756502, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.487429915714285, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.035386695416679714, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42857140714285713, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li2V4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.09063989, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19394.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19395", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19395" }, { "name": "ICSD", "value": "20227" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19395" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese(IV) oxide - alpha" ], "chemicalFormula": "MnO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.0034650598658, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.237067273202, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8105353591131035, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0947, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.00000015, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 299.0, 57.0, 57.0, 0.0, -0.0, 0.0 ], [ 57.0, 122.0, 107.0, -16.0, 0.0, 0.0 ], [ 57.0, 107.0, 122.0, 16.0, 0.0, 0.0 ], [ 0.0, -16.0, 16.0, 34.0, -0.0, -0.0 ], [ -0.0, 0.0, 0.0, -0.0, 74.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 74.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 3.7, -0.9, -0.9, 0.0, 0.0, -0.0 ], [ -0.9, 32796.1, -32791.2, 31233.6, 0.0, 0.0 ], [ -0.9, -32791.2, 32796.1, -31233.6, -0.0, -0.0 ], [ 0.0, 31233.6, -31233.6, 29777.5, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 13.6, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 0.0, 13.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 9288.94, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.50632765, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19395.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19396", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19396" }, { "name": "ICSD", "value": "1025" }, { "name": "ICSD", "value": "2479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19396" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasodium pentaoxodiferrate(III)", "Tetrasodium diiron(III) oxide" ], "chemicalFormula": "Na4Fe2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0409538719261295, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 619.5494843838516, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8084121246590905, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027499985909090974, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9196000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9090908568181818, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na16Fe8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -231.06469682, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19396.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19397", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19397" }, { "name": "ICSD", "value": "73160" }, { "name": "ICSD", "value": "59588" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19397" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium sodium dinickel nickel(III) oxide" ], "chemicalFormula": "Ba2Na(NiO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.460084437106128, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 346.5304825129555, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6231078385416666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.039217948333333474, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5345, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08333334583333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fmmm", "name": "Space Group" }, { "scalars": 69, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Na2Ni6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -121.76514836, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19397.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19398", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19398" }, { "name": "ICSD", "value": "170673" }, { "name": "ICSD", "value": "170945" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19398" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron arsenate(V)", "Iron(III) arsenate" ], "chemicalFormula": "FeAsO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8786802321780165, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 500.2941956921569, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7751258038888897, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.083, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.83333335, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe6As6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -227.81883722, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19398.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19399", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19399" }, { "name": "ICSD", "value": "201102" }, { "name": "ICSD", "value": "201103" }, { "name": "ICSD", "value": "201104" }, { "name": "ICSD", "value": "201105" }, { "name": "ICSD", "value": "107035" }, { "name": "ICSD", "value": "173470" }, { "name": "ICSD", "value": "26791" }, { "name": "ICSD", "value": "261801" }, { "name": "ICSD", "value": "90157" }, { "name": "ICSD", "value": "90158" }, { "name": "ICSD", "value": "626479" }, { "name": "ICSD", "value": "626484" }, { "name": "ICSD", "value": "25781" }, { "name": "ICSD", "value": "75577" }, { "name": "ICSD", "value": "167282" }, { "name": "ICSD", "value": "250078" }, { "name": "ICSD", "value": "167291" }, { "name": "ICSD", "value": "167268" }, { "name": "ICSD", "value": "167269" }, { "name": "ICSD", "value": "167270" }, { "name": "ICSD", "value": "167271" }, { "name": "ICSD", "value": "167272" }, { "name": "ICSD", "value": "167273" }, { "name": "ICSD", "value": "33642" }, { "name": "ICSD", "value": "167275" }, { "name": "ICSD", "value": "167276" }, { "name": "ICSD", "value": "167277" }, { "name": "ICSD", "value": "167278" }, { "name": "ICSD", "value": "167279" }, { "name": "ICSD", "value": "167280" }, { "name": "ICSD", "value": "167281" }, { "name": "ICSD", "value": "29298" }, { "name": "ICSD", "value": "167283" }, { "name": "ICSD", "value": "167284" }, { "name": "ICSD", "value": "167285" }, { "name": "ICSD", "value": "167286" }, { "name": "ICSD", "value": "167287" }, { "name": "ICSD", "value": "167288" }, { "name": "ICSD", "value": "167289" }, { "name": "ICSD", "value": "167290" }, { "name": "ICSD", "value": "202619" }, { "name": "ICSD", "value": "167274" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19399" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Chromium sesquioxide", "Dichromium trioxide", "Eskolaite", "Chromium oxide - mesoporous", "Eskolaite, mesoporous", "Chromium oxide" ], "chemicalFormula": "Cr2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.892943122435522, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.16325716565052, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3488027157499998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4365, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.20000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 348.0, 142.0, 137.0, -8.0, -0.0, 0.0 ], [ 142.0, 348.0, 137.0, 8.0, 0.0, 0.0 ], [ 137.0, 137.0, 308.0, 0.0, 0.0, 0.0 ], [ -8.0, 8.0, 0.0, 136.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 136.0, -8.0 ], [ 0.0, 0.0, 0.0, 0.0, -8.0, 103.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 3.8, -1.1, -1.2, 0.3, -0.0, -0.0 ], [ -1.1, 3.8, -1.2, -0.3, -0.0, -0.0 ], [ -1.2, -1.2, 4.3, 0.0, 0.0, 0.0 ], [ 0.3, -0.3, 0.0, 7.4, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 7.4, 0.6 ], [ -0.0, -0.0, 0.0, -0.0, 0.6, 9.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 203.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 203.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 204.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cr4O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.38967571, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19399.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1940", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1940" }, { "name": "ICSD", "value": "76467" }, { "name": "ICSD", "value": "76637" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1940" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium nitride (2/3)" ], "chemicalFormula": "Th2N3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.286619422466154, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 81.6976342339979, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5884036954279992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1184056258413353, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th2N3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.62329292, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1940.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19400", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19400" }, { "name": "ICSD", "value": "28597" }, { "name": "ICSD", "value": "9294" }, { "name": "ICSD", "value": "109165" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19400" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium nickel tungstate", "Distrontium niccolotungstate", "Distrontium nickel tungstate - HT" ], "chemicalFormula": "Sr2NiWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.654005443110679, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.2137137741135, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.534982614750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011124651999999458, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3599, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20000007000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Ni1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.33841098, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19400.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19401", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19401" }, { "name": "ICSD", "value": "63152" }, { "name": "ICSD", "value": "63153" }, { "name": "ICSD", "value": "165282" }, { "name": "ICSD", "value": "60836" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19401" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium phosphate - alpha form", "Chromium phosphate(V) - alpha", "Chromium phosphate - alpha" ], "chemicalFormula": "CrPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2764619089506133, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 446.9062010546946, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.601562656349207, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4649, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4999999972222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr6P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -273.43838583, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19401.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19402", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19402" }, { "name": "ICSD", "value": "93453" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19402" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disilver tetravanadate" ], "chemicalFormula": "V4Ag2O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.592168209772506, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 215.33269427885762, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.985277957279411, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0038384762353160795, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0722999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V4Ag2O11", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -115.56181922, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19402.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19403", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19403" }, { "name": "ICSD", "value": "45317" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19403" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium calcium molybdate" ], "chemicalFormula": "Ba2CaMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.470001087579153, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 153.8103164460517, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9489649147499994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.258, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Ca1Mo1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.07268064, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19403.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19405", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19405" }, { "name": "ICSD", "value": "160576" }, { "name": "ICSD", "value": "160577" }, { "name": "ICSD", "value": "160578" }, { "name": "ICSD", "value": "160579" }, { "name": "ICSD", "value": "160580" }, { "name": "ICSD", "value": "160581" }, { "name": "ICSD", "value": "160582" }, { "name": "ICSD", "value": "172558" }, { "name": "ICSD", "value": "172559" }, { "name": "ICSD", "value": "416373" }, { "name": "ICSD", "value": "416374" }, { "name": "ICSD", "value": "412279" }, { "name": "ICSD", "value": "160574" }, { "name": "ICSD", "value": "160575" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19405" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Delafossite", "Disilver nickel dioxide", "Disilver nickel(II) oxide", "Disilver nickel oxide" ], "chemicalFormula": "Ni(AgO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.211008181681347, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 61.9700535608707, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5119350124999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.059452218999997086, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31415329999999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 179.0, 85.0, 104.0, -6.0, -0.0, 0.0 ], [ 85.0, 179.0, 104.0, 6.0, 0.0, 0.0 ], [ 104.0, 104.0, 188.0, 0.0, -0.0, 0.0 ], [ -6.0, 6.0, 0.0, 17.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 17.0, -6.0 ], [ 0.0, 0.0, 0.0, 0.0, -6.0, 47.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.9, -2.2, -3.8, 3.8, -0.0, -0.0 ], [ -2.2, 8.9, -3.8, -3.8, -0.0, -0.0 ], [ -3.8, -3.8, 9.5, 0.0, 0.0, 0.0 ], [ 3.8, -3.8, 0.0, 61.3, -0.0, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, 61.3, 7.6 ], [ -0.0, -0.0, 0.0, -0.0, 7.6, 22.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 126.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 126.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.42, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni1Ag2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.30275737, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19405.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19406", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19406" }, { "name": "ICSD", "value": "151779" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19406" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum manganese magnesium oxide (1/0.5/0.5/3)" ], "chemicalFormula": "La2MgMnO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.244436268549229, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 120.47649541330307, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.203972220983931, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9571000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29999996, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La2Mg1Mn1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.36278928, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19406.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19407", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19407" }, { "name": "ICSD", "value": "67906" }, { "name": "ICSD", "value": "67907" }, { "name": "ICSD", "value": "67908" }, { "name": "ICSD", "value": "67909" }, { "name": "ICSD", "value": "67910" }, { "name": "ICSD", "value": "27303" }, { "name": "ICSD", "value": "15850" }, { "name": "ICSD", "value": "67926" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19407" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Huebnerite", "Manganese tungstate" ], "chemicalFormula": "MnWO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.8719980030609324, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.32447292022914, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2217428995565514, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3562999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8333333916666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 246.0, 87.0, 97.0, 0.0, -18.0, 0.0 ], [ 87.0, 177.0, 91.0, 0.0, 5.0, 0.0 ], [ 97.0, 91.0, 187.0, 0.0, -8.0, 0.0 ], [ 0.0, 0.0, 0.0, 40.0, 0.0, 7.0 ], [ -18.0, 5.0, -8.0, 0.0, 64.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.0, 0.0, 67.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.6, -1.7, -2.0, 0.0, 1.5, 0.0 ], [ -1.7, 8.1, -3.1, 0.0, -1.5, 0.0 ], [ -2.0, -3.1, 7.9, 0.0, 0.6, 0.0 ], [ 0.0, 0.0, 0.0, 25.3, 0.0, -2.7 ], [ 1.5, -1.5, 0.6, 0.0, 16.2, 0.0 ], [ 0.0, 0.0, 0.0, -2.7, 0.0, 15.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 126.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 129.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn2W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.70003332, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19407.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19408", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19408" }, { "name": "ICSD", "value": "25384" }, { "name": "ICSD", "value": "9129" }, { "name": "ICSD", "value": "27245" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19408" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium vanadium oxide (1/2/5) - gamma", "Lithium vanadate *", "Lithium catena-divanadate" ], "chemicalFormula": "LiV2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1810400832482353, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 394.2667950062084, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4407920889062495, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024129509374946068, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1530999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.124999975, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4V8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -229.57154066, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19408.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19409", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19409" }, { "name": "ICSD", "value": "80351" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19409" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese catena-trioxoarsenate(III)" ], "chemicalFormula": "Mn(AsO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.04754945108137, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 98.94959740953504, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.851579395537701, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7241, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5555556222222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31m", "name": "Space Group" }, { "scalars": 162, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn1As2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.85828318, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19409.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1941", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1941" }, { "name": "ICSD", "value": "634866" }, { "name": "ICSD", "value": "103853" }, { "name": "ICSD", "value": "103854" }, { "name": "ICSD", "value": "634855" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1941" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gallium nickel (1/1)" ], "chemicalFormula": "GaNi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.621635465898889, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 24.73317633738207, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36500987249999906, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03444568357142952, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 173.0, 143.0, 143.0, 0.0, 0.0, 0.0 ], [ 143.0, 173.0, 143.0, 0.0, 0.0, 0.0 ], [ 143.0, 143.0, 173.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 81.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 81.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 81.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 22.5, -10.1, -10.1, 0.0, 0.0, 0.0 ], [ -10.1, 22.5, -10.1, 0.0, 0.0, 0.0 ], [ -10.1, -10.1, 22.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ga1Ni1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.53798541, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1941.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19410", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19410" }, { "name": "ICSD", "value": "167365" }, { "name": "ICSD", "value": "24495" }, { "name": "ICSD", "value": "171889" }, { "name": "ICSD", "value": "171890" }, { "name": "ICSD", "value": "171891" }, { "name": "ICSD", "value": "171892" }, { "name": "ICSD", "value": "171893" }, { "name": "ICSD", "value": "171894" }, { "name": "ICSD", "value": "171895" }, { "name": "ICSD", "value": "171896" }, { "name": "ICSD", "value": "171897" }, { "name": "ICSD", "value": "171898" }, { "name": "ICSD", "value": "171899" }, { "name": "ICSD", "value": "50047" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19410" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc chromiumtetraoxid", "Spinel (Zn-,Cr-exchanged)", "Zinc dichromium oxide", "Spinel", "Zincochromite" ], "chemicalFormula": "ZnCr2O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.069784412788254, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 152.89320411222076, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.268162588571429, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6228999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8571427785714285, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zn2Cr4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.66673567, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19410.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19411", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19411" }, { "name": "ICSD", "value": "250105" }, { "name": "ICSD", "value": "250106" }, { "name": "ICSD", "value": "155422" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19411" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium strontium tetrakis(vanadate)" ], "chemicalFormula": "Cs2SrV4O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3468818311860846, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 743.4135563319162, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5839650544736843, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6751, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.894736842105263e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs4Sr2V8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -265.74476846, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19411.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19412", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19412" }, { "name": "ICSD", "value": "417470" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19412" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Trisilver(I) vanadate(V) - beta" ], "chemicalFormula": "VAg3O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.6904849857163935, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.97132129110959, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2270694768749992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.030119907500001375, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -1.1953, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -1.1953, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.2155 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.501544, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "V1Ag3O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.64046455, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19412.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19413", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19413" }, { "name": "ICSD", "value": "4164" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19413" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium tetraoxotungstate(V)" ], "chemicalFormula": "AlWO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.336640209432763, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.40241387175136, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6342958283333338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03670671044872442, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Al2W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.18966197, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19413.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19414", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19414" }, { "name": "ICSD", "value": "108934" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19414" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Tripotassium chromate(V) - beta" ], "chemicalFormula": "K3CrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4091683883827564, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 160.79606639104503, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.951183924374999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2286000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1249999875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.273445, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.273445, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -5.75459 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.21272, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "K3Cr1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.46465307, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19414.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19415", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19415" }, { "name": "ICSD", "value": "67700" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19415" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium iron oxide (1/2/4)" ], "chemicalFormula": "Er(FeO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.398533036422569, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 89.00105287930398, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.533270236428571, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07753614848214596, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er1Fe2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.69155753, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19415.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19416", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19416" }, { "name": "ICSD", "value": "72627" }, { "name": "ICSD", "value": "85046" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19416" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Didysprosium barium niccolate", "Barium nickel didysprosium oxide" ], "chemicalFormula": "BaDy2NiO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.9073089290019265, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 126.21396152081242, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0790687395833336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2452, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22222228888888887, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Dy2Ni1O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.6160837, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19416.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19417", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19417" }, { "name": "ICSD", "value": "153491" }, { "name": "ICSD", "value": "153492" }, { "name": "ICSD", "value": "153493" }, { "name": "ICSD", "value": "153494" }, { "name": "ICSD", "value": "29209" }, { "name": "ICSD", "value": "30665" }, { "name": "ICSD", "value": "153674" }, { "name": "ICSD", "value": "30664" }, { "name": "ICSD", "value": "153673" }, { "name": "ICSD", "value": "43466" }, { "name": "ICSD", "value": "30667" }, { "name": "ICSD", "value": "30668" }, { "name": "ICSD", "value": "30669" }, { "name": "ICSD", "value": "30670" }, { "name": "ICSD", "value": "9805" }, { "name": "ICSD", "value": "30672" }, { "name": "ICSD", "value": "30673" }, { "name": "ICSD", "value": "24790" }, { "name": "ICSD", "value": "30671" }, { "name": "ICSD", "value": "67046" }, { "name": "ICSD", "value": "30666" }, { "name": "ICSD", "value": "247547" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19417" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron titanate", "Iron(II) titanate(IV)", "Iron titanum oxide", "Iron titanium oxide", "Iron titanate(IV)", "Iron titanium(IV) trioxide", "Ilmenite", "Iron(III) trioxotitanate(III)" ], "chemicalFormula": "TiFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.626965966785308, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 108.89239022768172, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.813488088083333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0330999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.79999995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti2Fe2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.7866437, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19417.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19418", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19418" }, { "name": "ICSD", "value": "36244" }, { "name": "ICSD", "value": "202755" }, { "name": "ICSD", "value": "27508" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19418" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium vanadate" ], "chemicalFormula": "VCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.756065479414951, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 147.60253696540804, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3578704158333323, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0014476209375047233, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9112, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5000000333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V2Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.20296214, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19418.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19419", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19419" }, { "name": "ICSD", "value": "78712" }, { "name": "ICSD", "value": "51767" }, { "name": "ICSD", "value": "51207" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19419" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium iron oxide", "Lithium iron(III) oxide" ], "chemicalFormula": "LiFeO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.582699324601533, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 34.34522720577708, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7317002456249995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34463473625000063, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6720000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24999995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 295.0, 84.0, 43.0, -20.0, -0.0, 0.0 ], [ 84.0, 295.0, 43.0, 20.0, 0.0, 0.0 ], [ 43.0, 43.0, 196.0, 0.0, 0.0, 0.0 ], [ -20.0, 20.0, 0.0, 49.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 49.0, -20.0 ], [ 0.0, 0.0, 0.0, 0.0, -20.0, 106.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.9, -1.2, -0.6, 2.1, -0.0, -0.0 ], [ -1.2, 3.9, -0.6, -2.1, -0.0, -0.0 ], [ -0.6, -0.6, 5.4, 0.0, 0.0, 0.0 ], [ 2.1, -2.1, -0.0, 22.2, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 22.2, 4.2 ], [ -0.0, -0.0, 0.0, -0.0, 4.2, 10.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 118.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li1Fe1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.03016155, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19419.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19420", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19420" }, { "name": "ICSD", "value": "155306" }, { "name": "ICSD", "value": "155307" }, { "name": "ICSD", "value": "155308" }, { "name": "ICSD", "value": "155309" }, { "name": "ICSD", "value": "155310" }, { "name": "ICSD", "value": "168463" }, { "name": "ICSD", "value": "151703" }, { "name": "ICSD", "value": "152574" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19420" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Distrontium magnesium tungstate(VI)", "Distrontium magnesium tungsten hexaoxide", "Distrontium magnesium tungstate" ], "chemicalFormula": "Sr2MgWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.167199038245011, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 129.07504164645783, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.99812830125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4276000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 224.0, 57.0, 89.0, 0.0, 0.0, -1.0 ], [ 57.0, 224.0, 89.0, 0.0, 0.0, 1.0 ], [ 89.0, 89.0, 228.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 72.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 72.0, 0.0 ], [ -1.0, 1.0, 0.0, 0.0, 0.0, 69.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.4, -0.6, -1.8, 0.0, 0.0, 0.1 ], [ -0.6, 5.4, -1.8, 0.0, 0.0, -0.1 ], [ -1.8, -1.8, 5.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.9, 0.0 ], [ 0.1, -0.1, 0.0, 0.0, 0.0, 14.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 126.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr2Mg1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.95032669, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19420.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19421", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19421" }, { "name": "ICSD", "value": "15192" }, { "name": "ICSD", "value": "15193" }, { "name": "ICSD", "value": "26811" }, { "name": "ICSD", "value": "64733" }, { "name": "ICSD", "value": "26843" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19421" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron tungstate", "Wolframite light", "Ferberite" ], "chemicalFormula": "FeWO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.099773498603445, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0543280795276, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0922370791666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.401, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.66666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 261.0, 95.0, 100.0, 0.0, -19.0, 0.0 ], [ 95.0, 217.0, 104.0, 0.0, 6.0, 0.0 ], [ 100.0, 104.0, 200.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 30.0, 0.0, -3.0 ], [ -19.0, 6.0, 1.0, 0.0, 70.0, 0.0 ], [ 0.0, 0.0, 0.0, -3.0, 0.0, 61.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.2, -1.4, -1.9, 0.0, 1.5, 0.0 ], [ -1.4, 6.5, -2.7, 0.0, -0.9, 0.0 ], [ -1.9, -2.7, 7.3, 0.0, -0.4, 0.0 ], [ 0.0, 0.0, 0.0, 33.1, 0.0, 1.5 ], [ 1.5, -0.9, -0.4, 0.0, 14.8, 0.0 ], [ 0.0, 0.0, 0.0, 1.5, 0.0, 16.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe2W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.64502178, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19421.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19422", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19422" }, { "name": "ICSD", "value": "281593" }, { "name": "ICSD", "value": "415217" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19422" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "\\b-Trisodium trithio monooxo vanadate(V)", "Trisodium trithiooxovanadate" ], "chemicalFormula": "Na3VS3O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.197873305064107, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 350.7206084145715, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5004843079296881, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11278008742187495, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0204, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na6V2S6O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.92932867, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19422.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19424", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19424" }, { "name": "ICSD", "value": "48107" }, { "name": "ICSD", "value": "16548" }, { "name": "ICSD", "value": "38158" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19424" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt titanate", "Cobalt titanium oxide" ], "chemicalFormula": "TiCoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.863803463093095, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 105.69866227380982, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.659033747083334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.60000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 312.0, 150.0, 108.0, 10.0, 3.0, 0.0 ], [ 150.0, 312.0, 108.0, -10.0, -3.0, 0.0 ], [ 108.0, 108.0, 243.0, 0.0, 0.0, 0.0 ], [ 10.0, -10.0, 0.0, 60.0, 0.0, -3.0 ], [ 3.0, -3.0, 0.0, 0.0, 60.0, 10.0 ], [ 0.0, 0.0, 0.0, -3.0, 10.0, 81.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.5, -1.8, -1.2, -1.1, -0.3, -0.0 ], [ -1.8, 4.5, -1.2, 1.1, 0.3, -0.0 ], [ -1.2, -1.2, 5.2, -0.0, -0.0, 0.0 ], [ -1.1, 1.1, -0.0, 17.0, -0.0, 0.5 ], [ -0.3, 0.3, -0.0, -0.0, 17.0, -2.1 ], [ -0.0, -0.0, 0.0, 0.5, -2.1, 12.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 172.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 178.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2Co2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.25818312, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19424.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19426", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19426" }, { "name": "ICSD", "value": "15586" }, { "name": "ICSD", "value": "60547" }, { "name": "ICSD", "value": "60548" }, { "name": "ICSD", "value": "60549" }, { "name": "ICSD", "value": "60550" }, { "name": "ICSD", "value": "60551" }, { "name": "ICSD", "value": "77335" }, { "name": "ICSD", "value": "155791" }, { "name": "ICSD", "value": "155792" }, { "name": "ICSD", "value": "157428" }, { "name": "ICSD", "value": "18135" }, { "name": "ICSD", "value": "15869" }, { "name": "ICSD", "value": "155423" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19426" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium tungstate", "Calcium tungstate - HP", "Calcium tungstate - LP, scheelite phase", "Scheelite", "Calcium tungstate - LP" ], "chemicalFormula": "CaWO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.832173292802423, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 163.95091015319875, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7324166633333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3443, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.86851871, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19426.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19427", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19427" }, { "name": "ICSD", "value": "414128" }, { "name": "ICSD", "value": "414127" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19427" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Heptasodium cobalt cobalt(III) oxide" ], "chemicalFormula": "Na7(CoO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.821691512785517, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 441.1221640979627, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.552126338166667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008564674999990807, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na14Co4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -136.68680272, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19427.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19428", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19428" }, { "name": "ICSD", "value": "39369" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19428" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium rubidium terbium vanadate" ], "chemicalFormula": "TbK2RbV2O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.708848339730758, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 247.3529380407827, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7476050297619046, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3998999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K2Rb1Tb1V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.91366134, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19428.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1943", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1943" }, { "name": "ICSD", "value": "63122" }, { "name": "ICSD", "value": "43540" }, { "name": "ICSD", "value": "41978" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1943" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gallium selenide (1/1) - beta", "Gallium selenide (1/1) - beta, 2H", "Gallium(II) selenide - beta" ], "chemicalFormula": "GaSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.408077107984145, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 224.0377401237883, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5917993617968751, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2353999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 79.0, 19.0, 2.0, -0.0, 0.0, 0.0 ], [ 19.0, 79.0, 2.0, 0.0, 0.0, 0.0 ], [ 2.0, 2.0, 4.0, -0.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 30.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.6, -3.0, -5.3, 0.0, -0.0, -0.0 ], [ -3.0, 13.6, -5.3, -0.0, -0.0, -0.0 ], [ -5.3, -5.3, 250.4, 0.0, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, 945.6, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, 945.6, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 33.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 36.09, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ga4Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.81571044, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1943.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19430", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19430" }, { "name": "ICSD", "value": "89992" }, { "name": "ICSD", "value": "95973" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19430" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilithium diiron(III) tris(phosphate(V))", "Trilithium diiron(III) tris(phosphate(V)) - R" ], "chemicalFormula": "Li3Fe2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.964723462370517, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 467.60106416696686, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5675943397142875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004317715375040443, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.473, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49999999749999996, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li6Fe4P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -271.09782231, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19430.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19431", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19431" }, { "name": "ICSD", "value": "28526" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19431" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium yttrium trimolybdate(IV)" ], "chemicalFormula": "LiYMo3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.0101765679691885, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 169.58179754691494, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.469318693076924, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04873575153846765, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4615384461538462, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3m1", "name": "Space Group" }, { "scalars": 156, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li1Y1Mo3O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.33806117, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19431.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19432", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19432" }, { "name": "ICSD", "value": "153448" }, { "name": "ICSD", "value": "153449" }, { "name": "ICSD", "value": "153450" }, { "name": "ICSD", "value": "82856" }, { "name": "ICSD", "value": "2199" }, { "name": "ICSD", "value": "280024" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19432" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium potassium divanadate", "Potassium sodium divanadate", "Potassium sodium bis(vanadate)", "Sodium potassium catena-divanadate" ], "chemicalFormula": "KNaV2O6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6996390295343873, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 319.81023848789573, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.42390500825, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2404, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Na2V4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -133.68344138, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19432.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19433", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19433" }, { "name": "ICSD", "value": "28525" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19433" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium scandium trimolybdate(IV)" ], "chemicalFormula": "LiScMo3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.864972600124956, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 159.6420431595366, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.386489636923078, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13560535423076736, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46153846923076924, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3m1", "name": "Space Group" }, { "scalars": 156, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li1Sc1Mo3O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.12354046, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19433.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19434", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19434" }, { "name": "ICSD", "value": "63406" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19434" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipraseodymium nickel oxide" ], "chemicalFormula": "Pr2NiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.031330634795519, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 191.05870277688518, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.887154659285714, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.060196273571427206, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6753, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28571422142857145, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr4Ni2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.62598864, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19434.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19435", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19435" }, { "name": "ICSD", "value": "281235" }, { "name": "ICSD", "value": "81061" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19435" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt molybdate - II, HP", "Cobalt molybdate - II" ], "chemicalFormula": "CoMoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.374962082870757, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 135.23573493697938, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8510175166666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004178474999987358, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7058999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5000000083333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 262.0, 101.0, 99.0, 0.0, 21.0, 0.0 ], [ 101.0, 207.0, 101.0, 0.0, 0.0, 0.0 ], [ 99.0, 101.0, 202.0, 0.0, 7.0, 0.0 ], [ 0.0, 0.0, 0.0, 29.0, 0.0, -17.0 ], [ 21.0, 0.0, 7.0, 0.0, 72.0, 0.0 ], [ 0.0, 0.0, 0.0, -17.0, 0.0, 63.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.2, -1.7, -1.6, 0.0, -1.3, 0.0 ], [ -1.7, 6.9, -2.7, 0.0, 0.7, 0.0 ], [ -1.6, -2.7, 7.1, 0.0, -0.2, 0.0 ], [ 0.0, 0.0, 0.0, 41.2, 0.0, 11.4 ], [ -1.3, 0.7, -0.2, 0.0, 14.2, 0.0 ], [ 0.0, 0.0, 0.0, 11.4, 0.0, 19.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 140.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 139.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co2Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.21287082, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19435.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19436", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19436" }, { "name": "ICSD", "value": "50613" }, { "name": "ICSD", "value": "50614" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19436" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum molybdenum oxide (7/7/30)" ], "chemicalFormula": "La7Mo7O30", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.91102108625899, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 596.6514151111352, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9185704395454546, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009419376704546067, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1666000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06818182045454545, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La7Mo7O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -341.21379923, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19436.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19438", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19438" }, { "name": "ICSD", "value": "89505" }, { "name": "ICSD", "value": "73115" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19438" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium manganate(VII)" ], "chemicalFormula": "LiMnO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.694914713440402, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 155.12406921446168, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4232678620565515, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14271139607639327, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5169, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li2Mn2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.71982885, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19438.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1944", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1944" }, { "name": "ICSD", "value": "92393" }, { "name": "ICSD", "value": "624594" }, { "name": "ICSD", "value": "604454" }, { "name": "ICSD", "value": "23711" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1944" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt phosphide (1/3)" ], "chemicalFormula": "CoP3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.382747756794985, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.1389813162825, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.49684631232142884, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27949999999999964, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 312.0, 67.0, 67.0, 0.0, 0.0, 0.0 ], [ 67.0, 312.0, 67.0, 0.0, 0.0, 0.0 ], [ 67.0, 67.0, 312.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 110.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 110.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 110.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.5, -0.6, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, 3.5, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, -0.6, 3.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 149.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 149.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 149.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co4P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.25200044, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1944.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19440", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19440" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19440" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiVO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3938616884486343, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 293.783093954214, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4403370387500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8222, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4V4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -136.82402468, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19440.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19441", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19441" }, { "name": "ICSD", "value": "30872" }, { "name": "ICSD", "value": "83465" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19441" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium chromium phyllo-decaoxotetrasilicate", "Calcium phyllo-chromo(II)tetrasilicate" ], "chemicalFormula": "CaCr(Si2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.810083411179492, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 861.3511639521233, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.17835152265625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0028566082291678896, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3907000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.250000015625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/ncc", "name": "Space Group" }, { "scalars": 130, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca4Cr4Si16O40", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -498.04689952, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19441.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19442", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19442" }, { "name": "ICSD", "value": "40584" }, { "name": "ICSD", "value": "80301" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19442" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexanickel manganese(IV) oxide" ], "chemicalFormula": "Mn(Ni3O4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.935510807045441, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.6996387989989, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1021458494892877, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020044602666668077, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3056, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999998466666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn1Ni6O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.55540823, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19442.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19443", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19443" }, { "name": "ICSD", "value": "27961" }, { "name": "ICSD", "value": "27962" }, { "name": "ICSD", "value": "67748" }, { "name": "ICSD", "value": "89092" }, { "name": "ICSD", "value": "88367" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19443" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tungsten oxide - HT", "Tungsten oxide - subcell", "Lithium tungsten oxide (0.1/1/3)", "Tungsten oxide" ], "chemicalFormula": "WO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.656532392897138, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.66873914273192, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1838748934374994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00034734499999977686, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1455, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 269.0, 106.0, 106.0, 0.0, 0.0, 0.0 ], [ 106.0, 348.0, 213.0, 0.0, 0.0, 0.0 ], [ 106.0, 213.0, 348.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 274.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 64.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 64.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 4.4, -0.8, -0.8, 0.0, 0.0, 0.0 ], [ -0.8, 4.7, -2.6, 0.0, 0.0, 0.0 ], [ -0.8, -2.6, 4.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 3.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 196.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 190.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 202.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.93, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "W2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.08664184, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19443.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19445", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19445" }, { "name": "ICSD", "value": "50951" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19445" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum lithium nickel(III) oxide (2/0.5/0.5/4)" ], "chemicalFormula": "LiLa4NiO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.7518343013112085, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 184.27010922279842, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1653439078571433, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008844481785715175, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5834000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07142857142857142, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li1La4Ni1O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -103.40579888, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19445.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19446", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19446" }, { "name": "ICSD", "value": "25793" }, { "name": "ICSD", "value": "246210" }, { "name": "ICSD", "value": "168040" }, { "name": "ICSD", "value": "168041" }, { "name": "ICSD", "value": "16906" }, { "name": "ICSD", "value": "168043" }, { "name": "ICSD", "value": "168044" }, { "name": "ICSD", "value": "168045" }, { "name": "ICSD", "value": "159548" }, { "name": "ICSD", "value": "168042" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19446" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium manganese(II) catena-disilicate", "Calcium manganese catena-disilicate", "Calcium manganese hexaoxodisilicate", "Johannsenite", "Calcium manganese silicate *" ], "chemicalFormula": "CaMn(SiO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4145362386428686, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 240.41785025102098, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.129870767983931, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0102555227500023, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2619000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49999995999999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2Mn2Si4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -154.05213656, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19446.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19447", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19447" }, { "name": "ICSD", "value": "65963" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19447" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium sodium vanadate" ], "chemicalFormula": "Cs2NaVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.092201006605126, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 327.66015455884485, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.318143518125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9493, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs4Na2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.79585907, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19447.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19448", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19448" }, { "name": "ICSD", "value": "240377" }, { "name": "ICSD", "value": "27076" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19448" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Trinickel tellurate", "Trinickel(II) tellurium(VI) hexaoxide" ], "chemicalFormula": "Ni3TeO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.179018099165597, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 107.40841659010039, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2152638777500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6891999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.59999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3", "name": "Space Group" }, { "scalars": 146, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 277.0, 117.0, 96.0, 6.0, 1.0, 0.0 ], [ 117.0, 277.0, 96.0, -6.0, -1.0, 0.0 ], [ 96.0, 96.0, 245.0, -0.0, -0.0, 0.0 ], [ 6.0, -6.0, -0.0, 73.0, 0.0, -1.0 ], [ 1.0, -1.0, -0.0, 0.0, 73.0, 6.0 ], [ 0.0, 0.0, 0.0, -1.0, 6.0, 80.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.7, -1.6, -1.2, -0.5, -0.1, -0.0 ], [ -1.6, 4.7, -1.2, 0.5, 0.1, -0.0 ], [ -1.2, -1.2, 5.1, -0.0, 0.0, 0.0 ], [ -0.5, 0.5, -0.0, 13.7, -0.0, 0.2 ], [ -0.1, 0.1, 0.0, -0.0, 13.7, -1.0 ], [ -0.0, -0.0, 0.0, 0.2, -1.0, 12.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 157.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 156.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 158.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni3Te1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.53388999, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19448.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19449", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19449" }, { "name": "ICSD", "value": "151411" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19449" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium cadmium vanadate" ], "chemicalFormula": "NaVCdO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.207709325228615, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 197.5892649832252, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1453525107142863, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0267, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2V2Cd2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.14674247, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19449.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1945", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1945" }, { "name": "ICSD", "value": "106437" }, { "name": "ICSD", "value": "150110" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1945" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium copper (1/6) - LT" ], "chemicalFormula": "NdCu6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.4024347205433, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 415.42392018948203, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1336742924999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0024585596428572387, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019199999999999662, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd4Cu24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -121.18142009, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1945.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19450", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19450" }, { "name": "ICSD", "value": "250340" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19450" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium scandium bis(molybdate) - beta, HT" ], "chemicalFormula": "ScTl(MoO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.094881713424683, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.8253941551893, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4189849849999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6201, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sc1Tl1Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.25353967, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19450.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19452", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19452" }, { "name": "ICSD", "value": "74554" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19452" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium divanadium(III) bis(diphosphate(V))" ], "chemicalFormula": "V2Cd(P2O7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.54467396708633, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 263.3592977252977, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.617851382375283, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9543999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1904762238095238, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "V2Cd1P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.56679101, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19452.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19453", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19453" }, { "name": "ICSD", "value": "200625" }, { "name": "ICSD", "value": "73" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19453" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ditellurium molybdenum oxide - alpha", "Molybdenum ditellurium oxide" ], "chemicalFormula": "Te2MoO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.777381941580801, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 643.9133659503867, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7159799331249999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8149999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Te8Mo4O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -241.63441237, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19453.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19455", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19455" }, { "name": "ICSD", "value": "61078" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19455" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese molybdate - HT" ], "chemicalFormula": "MnMoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.952590395162748, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.08999865847127, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.135127291223219, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004646619166679855, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4039999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8333334833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.10704698, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19455.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19456", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19456" }, { "name": "ICSD", "value": "151457" }, { "name": "ICSD", "value": "60413" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19456" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium divanadium tetraoxide", "Aluminium vanadium oxide (1/2/4)" ], "chemicalFormula": "AlV2O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.293757141092333, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.17242732136614, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7156596485714286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022106429791667992, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.71428575, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Al2V4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.96413849, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19456.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19457", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19457" }, { "name": "ICSD", "value": "16779" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19457" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vanadium oxide (12/26)" ], "chemicalFormula": "V6O13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7056553854196093, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 460.3348748429638, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4048464326973678, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02326017526318047, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21052637368421054, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cm", "name": "Space Group" }, { "scalars": 8, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "V12O26", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -290.19737001, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19457.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19458", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19458" }, { "name": "ICSD", "value": "82099" }, { "name": "ICSD", "value": "14173" }, { "name": "ICSD", "value": "413302" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19458" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium vanadium oxide (1/10/15)", "Barium pentadecaoxodecavanadate" ], "chemicalFormula": "BaV10O15", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.944519905209432, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 595.590547621721, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5365910426442317, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8319000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07692302884615385, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2V20O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -410.66850038, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19458.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19459", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19459" }, { "name": "ICSD", "value": "202823" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19459" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium magnesium divanadate" ], "chemicalFormula": "K2MgV2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4905806722789516, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 843.758202878572, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5778525069791662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6258, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K8Mg4V8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -316.59910796, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19459.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19460", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19460" }, { "name": "ICSD", "value": "36660" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19460" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium manganese neodymium oxide (5/4/8/21)" ], "chemicalFormula": "Ba5Nd8Mn4O21", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.445958056491467, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 617.3119573570331, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.185764140937033, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8889, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5263157947368421, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba5Nd8Mn4O21", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -287.63911014, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19460.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19461", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19461" }, { "name": "ICSD", "value": "6145" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19461" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium pentasodium tungstate" ], "chemicalFormula": "Na5Nd(WO4)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.176049516976607, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 802.3773362879274, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4050510476923077, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0011942659134618339, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7863999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na10Nd2W8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -352.0531327, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19461.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19462", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19462" }, { "name": "ICSD", "value": "93527" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19462" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium oxotungsto(V)diphosphate(V)" ], "chemicalFormula": "KP2WO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.738265729335731, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 733.607570712918, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.569577357390873, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5098, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08333333333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4P8W4O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -340.87277469, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19462.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19463", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19463" }, { "name": "ICSD", "value": "20426" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19463" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentasodium terbium tungstate" ], "chemicalFormula": "TbNa5(WO4)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.386922034886192, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 780.0204541750354, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4132729506410247, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004963619230760941, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.804, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1153846153846153e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na10Tb2W8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -352.20042663, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19463.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19464", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19464" }, { "name": "ICSD", "value": "200929" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19464" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentasodium lutetium molybdate" ], "chemicalFormula": "Na5Lu(MoO4)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.065890016236705, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 759.3648522327877, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.400917769999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8301999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na10Lu2Mo8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -341.14248533, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19464.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19465", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19465" }, { "name": "ICSD", "value": "10077" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19465" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium cobalt borate *" ], "chemicalFormula": "HoCo(BO2)5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.692923905918879, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 619.8018887400781, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8959596385784305, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012173402671576738, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1169000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17647058088235293, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ho4Co4B20O40", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -539.09050334, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19465.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19466", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19466" }, { "name": "ICSD", "value": "280005" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19466" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexakis(carbonyl)iron bis(hexafluoroantimonate)" ], "chemicalFormula": "FeSb2C6(OF2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.585562973987326, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 893.2286457493565, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.810919235158519, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3039816188078692, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6082, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mnc", "name": "Space Group" }, { "scalars": 128, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Fe2Sb4C12O12F24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -321.34075653, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19466.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19467", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19467" }, { "name": "ICSD", "value": "72984" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19467" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver dimolybdo(V)molybdotriphosphate" ], "chemicalFormula": "AgMo3P3O16", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.824892600136213, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 646.5212075398566, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2648017458385095, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004959815923913702, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5694000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08695652173913043, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ag2Mo6P6O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -321.726901, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19467.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19468", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19468" }, { "name": "ICSD", "value": "20670" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19468" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium cobalt metaborate" ], "chemicalFormula": "YCo(BO2)5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8507314444537397, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 624.223415665744, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8900155435784303, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009303617769608863, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.115, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1764705823529412, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Y4Co4B20O40", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -546.23832792, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19468.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19469", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19469" }, { "name": "ICSD", "value": "200928" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19469" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentasodium terbium molybdate" ], "chemicalFormula": "TbNa5(MoO4)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.905253761938708, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 776.9580641806842, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4035207119871798, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9379999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na10Tb2Mo8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -341.47891406, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19469.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19470", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19470" }, { "name": "ICSD", "value": "201760" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19470" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasodium heptanickel hexakis(phosphate(V))" ], "chemicalFormula": "Na4Ni7(PO4)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7447056319962124, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 475.6481244098586, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1516922853310114, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008256943536582462, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3516999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34146334146341467, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cm", "name": "Space Group" }, { "scalars": 8, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Ni7P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -252.79152861, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19470.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19471", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19471" }, { "name": "ICSD", "value": "72011" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19471" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentabarium tetramanganese octasamarium oxide" ], "chemicalFormula": "Ba5Sm8Mn4O21", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.778100465435449, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 599.0528500646311, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.229251044621242, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9978999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5263157368421053, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba5Sm8Mn4O21", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -288.90235492, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19471.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19472", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19472" }, { "name": "ICSD", "value": "417890" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19472" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium manganese divanadate(V)" ], "chemicalFormula": "Rb2MnV2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1577352823733182, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 924.9997041912675, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.40568359592411, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5644, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4166667333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb8Mn4V8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -330.8063896, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19472.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19473", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19473" }, { "name": "ICSD", "value": "74046" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19473" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium trinickel bis(diphosphate(V))" ], "chemicalFormula": "CaNi3(P2O7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.748547976568267, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 499.7233217492324, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4186040213582256, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0017, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2727272590909091, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2Ni6P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -293.86690748, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19473.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19474", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19474" }, { "name": "ICSD", "value": "34320" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19474" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium divanadate" ], "chemicalFormula": "Ba2V2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.229666279976321, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 767.1789449919914, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9353662871590895, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4599, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8V8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -322.26717468, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19474.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19475", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19475" }, { "name": "ICSD", "value": "4235" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19475" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum cobalt pentkis(borate)" ], "chemicalFormula": "LaCo(BO2)5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.189356209046858, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 653.0411496977191, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.907187320049019, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1116, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1764705794117647, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La4Co4B20O40", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -541.23615769, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19475.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19476", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19476" }, { "name": "ICSD", "value": "40380" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19476" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium diiron pentaphosphat(V)" ], "chemicalFormula": "CsFe2P5O16", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.077621723810123, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 707.3045843258392, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.577655286894841, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6079000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4166666666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pc", "name": "Space Group" }, { "scalars": 7, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs2Fe4P10O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -337.86622793, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19476.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19477", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19477" }, { "name": "ICSD", "value": "89076" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19477" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dimanganese tecto-tetraalumopentasilicate", "Cordierite (Mn-exchanged)" ], "chemicalFormula": "Mn2Al4Si5O18", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5965426509201865, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 826.5388656592642, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1963701424889175, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.907, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3448276603448276, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cccm", "name": "Space Group" }, { "scalars": 66, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn4Al8Si10O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -451.93767223, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19477.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19478", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19478" }, { "name": "ICSD", "value": "84733" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19478" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disilver vanado(IV)diphosphate(V)" ], "chemicalFormula": "VAg2(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.40198025430964, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 688.9956560263768, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1410691643223436, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0121, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0769230923076923, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "V4Ag8P8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -342.27754908, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19478.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19479", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19479" }, { "name": "ICSD", "value": "20428" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19479" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentasodium lanthanum molybdate" ], "chemicalFormula": "Na5La(MoO4)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.658943494087796, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 811.0895475532924, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4070579143269217, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0741000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na10La2Mo8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -342.26111638, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19479.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1948", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1948" }, { "name": "ICSD", "value": "58288" }, { "name": "ICSD", "value": "58305" }, { "name": "ICSD", "value": "58306" }, { "name": "ICSD", "value": "150963" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1948" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver lanthanum (1/1) - HP", "Silver lanthanum (1/1)", "Lanthanum silver (1/1)" ], "chemicalFormula": "LaAg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.235854745491624, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.631496640853136, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2617377787499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.85e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La1Ag1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.28098296, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1948.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19480", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19480" }, { "name": "ICSD", "value": "152172" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19480" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium samarium bis(molybdate(VI)) - alpha" ], "chemicalFormula": "SmTl(MoO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.367030852079573, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 834.8975863573289, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.441401495624999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5068, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sm4Tl4Mo8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -339.64059775, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19480.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19481", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19481" }, { "name": "ICSD", "value": "203091" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19481" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium oxovanadium(IV) diphosphate(V)" ], "chemicalFormula": "Rb2V(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0961181892141503, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 883.4841622954211, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.688735513937729, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9534, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0769230673076923, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb8V4P8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -355.8252203, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19481.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19482", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19482" }, { "name": "ICSD", "value": "67597" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19482" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium phyllo-diphosphatovanadate(IV)" ], "chemicalFormula": "Na2V(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8460574542031805, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 669.4853500612094, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6460754979761907, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006028707564104785, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6068000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07692307500000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na8V4P8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -356.38678319, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19482.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19483", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19483" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19483" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "TmFeGe2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.717155283358746, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 560.0485321768477, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5530939685227256, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5789, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4545453977272727, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tm4Fe4Ge8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -308.6807278, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19483.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19484", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19484" }, { "name": "ICSD", "value": "80810" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19484" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium calcium divanadate" ], "chemicalFormula": "BaCaV2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6989163910535647, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 702.6295383461895, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.929339954886363, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0012882804545348847, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2318000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2954545454545453e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Ca4V8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -322.2896249, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19484.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19485", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19485" }, { "name": "ICSD", "value": "67570" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19485" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentabarium tetramanganese octagadolinium oxide" ], "chemicalFormula": "Ba5Gd8Mn4O21", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.079171928012255, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 586.5049400396255, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.240897062515978, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0589999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9473684684210526, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba5Gd8Mn4O21", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -364.39739612, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19485.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19487", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19487" }, { "name": "ICSD", "value": "411627" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19487" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium manganese bis(phosphate(V))" ], "chemicalFormula": "Ba2Mn(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.251942874580546, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 811.5891771686611, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0823478627715213, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1325, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38461538653846156, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba8Mn4P8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -384.31553691, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19487.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19488", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19488" }, { "name": "ICSD", "value": "412319" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19488" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium sulfato(VI)trifluoromanganate(III)" ], "chemicalFormula": "Rb2MnSO4F3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.310147772528715, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 760.3653637175934, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5922598122701648, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7343000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3636363909090909, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb8Mn4S4O16F12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -250.33241634, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19488.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19489", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19489" }, { "name": "ICSD", "value": "24979" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19489" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium cobalt pentaborate" ], "chemicalFormula": "SmCo(BO2)5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.435681021158425, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 633.9285339462773, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8938596624019604, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0031601791985149674, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1130999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1764705867647059, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sm4Co4B20O40", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -539.49920264, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19489.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1949", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1949" }, { "name": "ICSD", "value": "104988" }, { "name": "ICSD", "value": "159124" }, { "name": "ICSD", "value": "104989" }, { "name": "ICSD", "value": "109270" }, { "name": "ICSD", "value": "107647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1949" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium manganese (1/2)", "Manganese titanium (2/1)" ], "chemicalFormula": "TiMn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.90137184507158, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 151.8182450353617, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.27119300480842884, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0005759416666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 295.0, 194.0, 147.0, 0.0, 0.0, 0.0 ], [ 194.0, 295.0, 147.0, -0.0, -0.0, 0.0 ], [ 147.0, 147.0, 315.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 62.0, 0.0, -0.0 ], [ -0.0, 0.0, 0.0, 0.0, 62.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 50.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.4, -3.5, -1.3, -0.0, -0.0, -0.0 ], [ -3.5, 6.4, -1.3, 0.0, 0.0, -0.0 ], [ -1.3, -1.3, 4.4, -0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 16.2, -0.0, 0.0 ], [ 0.0, -0.0, -0.0, -0.0, 16.2, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 19.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 209.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 209.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 209.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti4Mn8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.12167126, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1949.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19490", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19490" }, { "name": "ICSD", "value": "152173" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19490" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium praseodymium bis(molybdate(VI)) - alpha" ], "chemicalFormula": "PrTl(MoO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.166610109163492, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 855.1326751346874, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4303729124999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4692, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Pr4Tl4Mo8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -339.35245872, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19490.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19491", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19491" }, { "name": "ICSD", "value": "75406" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19491" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium nickel bis(phosphate(V))" ], "chemicalFormula": "Ba2Ni(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.438469420375366, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 783.1020431393927, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8872808473992677, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8444, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.153846075, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba8Ni4P8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -358.71059688, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19491.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19492", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19492" }, { "name": "ICSD", "value": "51632" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19492" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium mangansese tris(phosphate(V))" ], "chemicalFormula": "LiMn(PO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9682860066193824, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 668.6156404289261, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6524251587767873, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0008435007142857387, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3259, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35714286785714283, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Mn4P12O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -403.34397346, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19492.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19495", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19495" }, { "name": "ICSD", "value": "28218" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19495" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium cobalt pentaborate" ], "chemicalFormula": "NdCo(BO2)5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.320624919664313, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 641.4044518673204, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.890789091960783, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007622933161766099, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1128, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17647057647058823, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd4Co4B20O40", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -539.48503263, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19495.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19496", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19496" }, { "name": "ICSD", "value": "86097" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19496" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tecto-antimono(V)divanadate(V)" ], "chemicalFormula": "KV2SbO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4221319617894057, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 758.3964304708423, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2609751439583334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7796000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4V8Sb4O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -324.04931807, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19496.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19497", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19497" }, { "name": "ICSD", "value": "78534" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19497" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentasodium yttrium molybdate" ], "chemicalFormula": "Na5Y(MoO4)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6123117572369368, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 775.5914719817324, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.398748386346153, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9476000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na10Y2Mo8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -344.91394644, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19497.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19498", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19498" }, { "name": "ICSD", "value": "39440" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19498" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium chromium phosphate(V) fluoride" ], "chemicalFormula": "KCrPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.051603573406561, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 892.6900743843299, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7786079738169054, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5013, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.374999978125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K8Cr8P8O32F8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -437.69595097, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19498.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19499", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19499" }, { "name": "ICSD", "value": "20478" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19499" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium yttrium bis(molybdate)" ], "chemicalFormula": "KY(MoO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.765717538198863, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 789.9913735355755, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6133826908333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.589, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.083333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Y4Mo8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -349.82495352, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19499.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-195", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-195" }, { "name": "ICSD", "value": "104442" }, { "name": "ICSD", "value": "104443" }, { "name": "ICSD", "value": "659827" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-195" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium platinum (1/3)" ], "chemicalFormula": "HoPt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 17.913541574885762, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.53995863958691, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0422163649999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.425e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho1Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.91362441, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-195.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1950", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1950" }, { "name": "ICSD", "value": "23640" }, { "name": "ICSD", "value": "642" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1950" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium persulfide" ], "chemicalFormula": "SrS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.450263303963151, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.06814556576302, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.827360514375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01089953000000321, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2822, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3333333333333332e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr2S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.18975077, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1950.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19500", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19500" }, { "name": "ICSD", "value": "82100" }, { "name": "ICSD", "value": "82101" }, { "name": "ICSD", "value": "85054" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19500" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dichromo(II)octachromate(III)", "Barium chromium oxide (1/10/15)" ], "chemicalFormula": "BaCr10O15", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.048274326876226, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 590.2875343218211, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3238850732211542, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03170134243589828, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2307692692307692, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Cr20O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -404.20386237, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19500.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19501", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19501" }, { "name": "ICSD", "value": "97524" }, { "name": "ICSD", "value": "97526" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19501" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexabarium diruthenium(V) disodium divanadium oxide" ], "chemicalFormula": "Ba6Na2V2Ru2O17", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.19580546451344, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 924.2314684668578, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6145878243534493, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4121999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20689654827586207, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ba12Na4V4Ru4O34", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -390.59958697, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19501.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19502", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19502" }, { "name": "ICSD", "value": "81584" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19502" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium manganese titanium oxide (1/3/18/38)", "Lindsleyite" ], "chemicalFormula": "BaTi18Mn3O38", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.363190848541436, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 674.2811207843051, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.349591258741965, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010850672794344263, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Ti18Mn3O38", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -528.36730739, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19502.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19503", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19503" }, { "name": "ICSD", "value": "15844" }, { "name": "ICSD", "value": "73991" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19503" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese ditellurium oxide", "Dimanganese ditellurate(IV)", "Denningite" ], "chemicalFormula": "MnTe2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.926285270912145, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1052.0453299670714, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6933947690424143, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01235883179683217, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3706, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6249960921875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/nbc", "name": "Space Group" }, { "scalars": 133, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn8Te16O40", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -387.81342403, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19503.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19504", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19504" }, { "name": "ICSD", "value": "60580" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19504" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dicobalt divanadium(V) oxide" ], "chemicalFormula": "BaV2(CoO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.723048773771763, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 682.1697536890848, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3153231982692315, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8963999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4615384711538461, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/acd", "name": "Space Group" }, { "scalars": 142, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4V8Co8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -364.62218895, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19504.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19505", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19505" }, { "name": "ICSD", "value": "85053" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19505" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium dichromo(II)octachromate(III)" ], "chemicalFormula": "SrCr10O15", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.8292062143577335, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 582.8810085456228, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.314551936682691, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05852291705128465, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2307692538461539, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2Cr20O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -403.23285701, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19505.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19507", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19507" }, { "name": "ICSD", "value": "72295" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19507" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dimanganese bis(vanadate)" ], "chemicalFormula": "BaMn2V2O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.356147180122435, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 727.4428689102482, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.565863039013739, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1893, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7692307769230768, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/acd", "name": "Space Group" }, { "scalars": 142, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Mn8V8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -395.58969613, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19507.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19508", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19508" }, { "name": "ICSD", "value": "83464" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19508" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium phyllo-chromo(II)tetrasilicate" ], "chemicalFormula": "SrCr(Si2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0208007193665902, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 905.8028770346959, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1859223364062492, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2707, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2500000015625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/ncc", "name": "Space Group" }, { "scalars": 130, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Cr4Si16O40", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -497.27245824, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19508.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19509", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19509" }, { "name": "ICSD", "value": "15273" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19509" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium octavanadium(III) divanadium(II) oxide" ], "chemicalFormula": "SrV10O15", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.690272330940737, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 592.6795515560898, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5115971936057693, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005479076904048696, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9268999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8461538826923077, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2V20O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -408.88313797, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19509.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19510", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19510" }, { "name": "ICSD", "value": "72458" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19510" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium tecto-diphosphatodivanadate(IV)" ], "chemicalFormula": "V2Cd(PO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9009882209255706, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 742.7718570787764, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.497739827412697, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1523000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13333321833333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "V8Cd4P8O40", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -425.25877941, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19510.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19511", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19511" }, { "name": "ICSD", "value": "30718" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19511" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentalithium iron(III) oxide" ], "chemicalFormula": "Li5FeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5609398517038375, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 801.6816319255532, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1004529384999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0546, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49999994000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li40Fe8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -425.67830488, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19511.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19512", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19512" }, { "name": "ICSD", "value": "72144" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19512" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium divanadato(IV)diphosphate(V)" ], "chemicalFormula": "BaV2(PO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.732838275298221, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 820.5660118176837, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8313459605793647, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2674000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.133333345, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4V8P8O40", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -449.32493056, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19512.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19513", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19513" }, { "name": "ICSD", "value": "82091" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19513" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium bis(arsenato(V)oxovanadate(IV)) - beta" ], "chemicalFormula": "SrV2(AsO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.024573762250029, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 824.1109602189086, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3414905268333324, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003736882333333469, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6632, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.133333325, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4V8As8O40", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -412.985353, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19513.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19514", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19514" }, { "name": "ICSD", "value": "26944" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19514" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium chromate(IV)" ], "chemicalFormula": "Sr2CrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.496434586805956, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 860.423759528754, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7977337907142856, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9682999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28571428392857146, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr16Cr8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -380.08445608, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19514.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19516", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19516" }, { "name": "ICSD", "value": "2134" }, { "name": "ICSD", "value": "164491" }, { "name": "ICSD", "value": "73878" }, { "name": "ICSD", "value": "90936" }, { "name": "ICSD", "value": "90937" }, { "name": "ICSD", "value": "36069" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19516" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium tungstate", "Dialuminium tris(tungstate)" ], "chemicalFormula": "Al2(WO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.777746333931208, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1108.6731191604395, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4984073055882363, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0557954723529388, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5569, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Al8W12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -506.36838196, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19516.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19517", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19517" }, { "name": "ICSD", "value": "79651" }, { "name": "ICSD", "value": "69556" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19517" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium oxovanadium phosphate(V)", "Potassium vanadium(IV) oxide phosphate" ], "chemicalFormula": "KVPO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.003607430391404, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 889.0265974327746, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.688630139605655, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5461000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12499999375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K8V8P8O40", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -452.6004429, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19517.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19518", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19518" }, { "name": "ICSD", "value": "83463" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19518" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium phyllo-chromo(II)tetrasilicate" ], "chemicalFormula": "BaCr(Si2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1964715118912, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 959.3114168945228, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1831702104687505, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2289, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2499999765625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/ncc", "name": "Space Group" }, { "scalars": 130, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Cr4Si16O40", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -498.0676867, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19518.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19519", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19519" }, { "name": "ICSD", "value": "63709" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19519" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trinickel bis(arsenate(V))", "Xanthiosite" ], "chemicalFormula": "Ni3(AsO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.157661355155035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 584.566880500958, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4087895128846155, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3598000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46153843076923073, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni12As8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -289.34286679, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19519.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1952", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1952" }, { "name": "ICSD", "value": "57516" }, { "name": "ICSD", "value": "170239" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1952" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminum barium (13/7)", "Barium aluminium (7/13)" ], "chemicalFormula": "Ba7Al13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.962189057633499, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 549.8749307660192, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2114463990000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021351067400000368, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2799999999999998e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba7Al13", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.44047103, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1952.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19520", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19520" }, { "name": "ICSD", "value": "79947" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19520" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel neodymium pentakis(borate)" ], "chemicalFormula": "NdNi(BO2)5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.3484552823383895, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 636.9331458572415, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8355041669607837, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8165000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11764707352941176, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd4Ni4B20O40", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -529.23392023, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19520.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19521", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19521" }, { "name": "ICSD", "value": "80448" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19521" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dialuminium tris(molybdate) - beta - HT" ], "chemicalFormula": "Al2(MoO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.257538745595594, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1088.3746145827765, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4783828575, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7586, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Al8Mo12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -489.68512525, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19521.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19522", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19522" }, { "name": "ICSD", "value": "50742" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19522" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ditungsten trioxide bis(phosphate(V))" ], "chemicalFormula": "P2W2O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.787900595847289, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 840.1654090698743, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3953591601626982, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1085000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.133333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "P8W8O44", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -442.09033021, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19522.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19523", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19523" }, { "name": "ICSD", "value": "412212" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19523" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nonasodium ferrate(II) ferrate(III)" ], "chemicalFormula": "Na9Fe2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8202407862357317, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1014.122823175862, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6446604421527777, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015478332986123888, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7321, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5000000347222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pca2_1", "name": "Space Group" }, { "scalars": 29, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na36Fe8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -330.03298322, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19523.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19524", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19524" }, { "name": "ICSD", "value": "68511" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19524" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin molybdenum oxide (1/5/8)" ], "chemicalFormula": "SnMo5O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.74957254805028, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 839.1748060824648, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6075577860714287, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24004581767857047, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9695, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000000017857142, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn4Mo20O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -388.15127254, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19524.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19525", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19525" }, { "name": "ICSD", "value": "200897" }, { "name": "ICSD", "value": "158733" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19525" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Unnamed_Langbeinite", "Dipotassium dimanganese tris(sulfate(VI)) - RT", "Manganolangbeinite", "Dipotassium dimanganese tris(sulfate(VI))" ], "chemicalFormula": "K2Mn2(SO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8920920213928984, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1093.809013447145, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2734747598350604, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0012054322368308945, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.431, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5263157802631578, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K8Mn8S12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -486.1716569, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19525.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19527", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19527" }, { "name": "ICSD", "value": "281370" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19527" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium molybdenum oxide (1/5/8)" ], "chemicalFormula": "PrMo5O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.253427105003308, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 795.137864677079, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9122091975000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25593225148809395, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1190000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.928571425, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr4Mo20O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -408.28713754, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19527.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19528", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19528" }, { "name": "ICSD", "value": "90882" }, { "name": "ICSD", "value": "34159" }, { "name": "ICSD", "value": "34343" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19528" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Heptamanganese heptasilicon oxide", "Pyroxmangite", "Manganese catena-silicate" ], "chemicalFormula": "MnSiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.605431595226706, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 844.8181080485027, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.808020698503576, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003058445464274584, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6058, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000000214285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn14Si14O42", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -555.01157231, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19528.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19529", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19529" }, { "name": "ICSD", "value": "202488" }, { "name": "ICSD", "value": "15254" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19529" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tungsten oxide (18/49)" ], "chemicalFormula": "W18O49", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.205399898465593, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 943.2836961521905, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.150749589272389, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0008858874627328817, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14925371641791046, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/m", "name": "Space Group" }, { "scalars": 10, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "W18O49", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -506.47481712, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19529.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1953", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1953" }, { "name": "ICSD", "value": "99780" }, { "name": "ICSD", "value": "99782" }, { "name": "ICSD", "value": "58187" }, { "name": "ICSD", "value": "604461" }, { "name": "ICSD", "value": "107891" }, { "name": "ICSD", "value": "609524" }, { "name": "ICSD", "value": "609533" }, { "name": "ICSD", "value": "609534" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1953" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium aluminide (1/1)", "Aluminum titanium (1/1)", "Aluminium titanium (1/1)" ], "chemicalFormula": "TiAl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8339006889786607, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 32.418396199610754, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.40280557333333356, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 200.0, 62.0, 84.0, 0.0, 0.0, 0.0 ], [ 62.0, 200.0, 84.0, 0.0, 0.0, 0.0 ], [ 84.0, 84.0, 174.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 112.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 112.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 41.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.4, -0.8, -2.7, 0.0, 0.0, 0.0 ], [ -0.8, 6.4, -2.7, 0.0, 0.0, 0.0 ], [ -2.7, -2.7, 8.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.98, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti1Al1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.4517464, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1953.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19530", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19530" }, { "name": "ICSD", "value": "90109" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19530" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium tecto-bis(phosphato(V))hexaoxotelluro(IV)dimolybdate" ], "chemicalFormula": "Rb2TeMo2(PO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.816224875829282, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1351.2487105981368, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3128728174376416, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9934000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb8Te4Mo8P8O56", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -553.52711881, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19530.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19531", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19531" }, { "name": "ICSD", "value": "83866" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19531" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tris(oxodilithiumtetracalcium) tetrakis(tetranitridotungstate)" ], "chemicalFormula": "Li6Ca12W4N16O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.446523458720863, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1142.7818979305432, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2643922706543909, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03684044383868734, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.818, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2195121951219513e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li12Ca24W8N32O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -523.29863403, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19531.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19533", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19533" }, { "name": "ICSD", "value": "80672" }, { "name": "ICSD", "value": "80673" }, { "name": "ICSD", "value": "80674" }, { "name": "ICSD", "value": "71891" }, { "name": "ICSD", "value": "96737" }, { "name": "ICSD", "value": "96736" }, { "name": "ICSD", "value": "52395" }, { "name": "ICSD", "value": "89677" }, { "name": "ICSD", "value": "96738" }, { "name": "ICSD", "value": "77427" }, { "name": "ICSD", "value": "28030" }, { "name": "ICSD", "value": "96735" }, { "name": "ICSD", "value": "71896" }, { "name": "ICSD", "value": "80671" }, { "name": "ICSD", "value": "80670" }, { "name": "ICSD", "value": "28031" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19533" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Triiron dialuminium tris(silicate)", "Almandine", "Tricalcium dialuminium tris(silicate)", "Triiron dialuminum tris(silicate)", "Triiron dialuminotrisilicate", "Dialuminium triiron silicate" ], "chemicalFormula": "Al2Fe3(SiO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.168997376139395, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 793.0241428279874, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8606189027499993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0167291007500161, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.641399999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6000000400000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Al8Fe12Si12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -595.869654, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19533.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19534", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19534" }, { "name": "ICSD", "value": "200857" }, { "name": "ICSD", "value": "200858" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19534" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diterbium tris(molybdate)" ], "chemicalFormula": "Tb2(MoO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.41729591450657, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1199.4227357612203, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7328277881372554, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5663, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pba2", "name": "Space Group" }, { "scalars": 32, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb8Mo12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -514.01651344, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19534.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19535", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19535" }, { "name": "ICSD", "value": "38115" }, { "name": "ICSD", "value": "50628" }, { "name": "ICSD", "value": "77431" }, { "name": "ICSD", "value": "202962" }, { "name": "ICSD", "value": "203209" }, { "name": "ICSD", "value": "66667" }, { "name": "ICSD", "value": "66668" }, { "name": "ICSD", "value": "66669" }, { "name": "ICSD", "value": "66670" }, { "name": "ICSD", "value": "28271" }, { "name": "ICSD", "value": "202960" }, { "name": "ICSD", "value": "202961" }, { "name": "ICSD", "value": "156530" }, { "name": "ICSD", "value": "202963" }, { "name": "ICSD", "value": "202964" }, { "name": "ICSD", "value": "202965" }, { "name": "ICSD", "value": "52393" }, { "name": "ICSD", "value": "50627" }, { "name": "ICSD", "value": "66671" }, { "name": "ICSD", "value": "34845" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19535" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricalcium diiron(III) tris(silicate)", "Tricalcium diiron silicate", "Tricalcium iron tris(silicate)", "Andradite", "Tricalcium diiron tris(silicate)", "Calcium iron(III) silicate *", "Calcium diiron(III) tris(silicate)", "Tricalcium diiron(III) silicate" ], "chemicalFormula": "Ca3Fe2(SiO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.722971585871833, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 906.6322681218115, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0809191764999992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0264000001924956e-05, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6134000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49999992875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca12Fe8Si12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -584.58198662, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19535.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19536", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19536" }, { "name": "ICSD", "value": "67483" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19536" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetralanthanum dimolybdenum(V) oxide" ], "chemicalFormula": "La4Mo2O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.0877026781898715, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1007.6049615851256, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2486623852205896, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012417108382384967, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8151000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1176470661764706, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/n", "name": "Space Group" }, { "scalars": 86, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La16Mo8O44", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -544.63433138, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19536.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19537", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19537" }, { "name": "ICSD", "value": "2485" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19537" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentasodium ferrate(III)" ], "chemicalFormula": "Na5FeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6978500600430495, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1156.121582409555, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6986550565000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004953253875008556, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1493, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49999998625000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na40Fe8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -369.69418052, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19537.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19538", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19538" }, { "name": "ICSD", "value": "16158" }, { "name": "ICSD", "value": "69023" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19538" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium dodecairon(III) oxide" ], "chemicalFormula": "SrFe12O19", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.8388326757001785, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 728.7190910614175, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9275425035546867, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0438317553124854, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1185999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8749999890625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2Fe24O38", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -425.06637428, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19538.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19539", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19539" }, { "name": "ICSD", "value": "6170" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19539" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese borate *" ], "chemicalFormula": "MnB4O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7129511230538346, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1029.1626383937023, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7700509178338315, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9226, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4166667010416667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn8B32O56", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -776.52706253, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19539.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1954", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1954" }, { "name": "ICSD", "value": "411857" }, { "name": "ICSD", "value": "95782" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1954" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Triphosphorus(V) nitride - gamma" ], "chemicalFormula": "P3N5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.510958469396499, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 77.07091008762012, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.44120718202321463, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0985535743749999, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6235999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imm2", "name": "Space Group" }, { "scalars": 44, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 168.0, 32.0, 27.0, 0.0, 0.0, -0.0 ], [ 32.0, 270.0, 12.0, 0.0, 0.0, -0.0 ], [ 27.0, 12.0, 805.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 95.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 110.0, 0.0 ], [ -0.0, -0.0, -0.0, 0.0, 0.0, 59.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.1, -0.7, -0.2, 0.0, 0.0, 0.0 ], [ -0.7, 3.8, -0.0, 0.0, 0.0, 0.0 ], [ -0.2, -0.0, 1.2, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 10.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.1, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 17.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 108.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 154.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.12089, 0.0 ], [ 0.0, 0.0, 0.0, -0.59859, 0.0, 0.0 ], [ -0.55351, -0.47033, -0.35342, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.502873, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "P3N5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.50756269, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1954.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19540", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19540" }, { "name": "ICSD", "value": "24032" }, { "name": "ICSD", "value": "68809" }, { "name": "ICSD", "value": "202202" }, { "name": "ICSD", "value": "653694" }, { "name": "ICSD", "value": "27503" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19540" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Molybdenum oxide (8/23) - beta", "Molybdenum oxide (8/23)", "Octamolybdenum 23-oxide" ], "chemicalFormula": "Mo8O23", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.057130480497844, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 929.5004186828309, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0300470281854834, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009009626532263226, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11549999999999971, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03225806451612903, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mo16O46", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -437.89278913, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19540.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19541", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19541" }, { "name": "ICSD", "value": "27374" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19541" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimagnesium dimanganese(III) silicate" ], "chemicalFormula": "Mg3Mn2(SiO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7106627164045034, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 821.6908861440426, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8353821361089317, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11268308172917241, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4000000425, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg12Mn8Si12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -574.08152927, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19541.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19542", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19542" }, { "name": "ICSD", "value": "280946" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19542" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium dichromium tris(arsenate(V))" ], "chemicalFormula": "Na3Cr2(AsO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.122782457348765, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 950.087996304751, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.069325564875001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6075, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30000003625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na12Cr8As12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -501.39693285, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19542.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19543", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19543" }, { "name": "ICSD", "value": "172522" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19543" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium dimanganese tris(sulfate)" ], "chemicalFormula": "Rb2Mn2(SO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3741212464546533, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1120.1088878082776, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2752238747034816, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4946, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.526315852631579, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb8Mn8S12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -485.23635915, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19543.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19544", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19544" }, { "name": "ICSD", "value": "82259" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19544" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium tetramanganese tris(arsenate(V))" ], "chemicalFormula": "RbMn4(AsO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.939202771300743, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1217.3751302307478, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0004156997178626, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9685, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.000000065, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Mn16As12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -542.64297378, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19544.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19546", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19546" }, { "name": "ICSD", "value": "173888" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19546" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dizirconium molybdate bis(phosphate(V))" ], "chemicalFormula": "Zr2Mo(PO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1634557151456786, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1117.704156907399, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0373168038935585, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1721, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zr8Mo4P8O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -550.69108354, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19546.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19548", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19548" }, { "name": "ICSD", "value": "100082" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19548" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium dimanganese tris(beryllosilicate)", "Trimerite" ], "chemicalFormula": "CaMn2Be3(SiO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.373573496944684, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 892.3742790381422, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0617015711751723, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8561, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.47619210238095233, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ca4Mn8Be12Si12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -638.0607469, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19548.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19549", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19549" }, { "name": "ICSD", "value": "27380" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19549" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimanganese divanadium(III) silicate" ], "chemicalFormula": "Mn3V2(SiO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.181391023252542, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 862.4724952266147, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.679730878975897, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06742443799999975, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9500000375000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn12V8Si12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -631.58630139, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19549.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1955", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1955" }, { "name": "ICSD", "value": "102880" }, { "name": "ICSD", "value": "102881" }, { "name": "ICSD", "value": "627202" }, { "name": "ICSD", "value": "627201" }, { "name": "ICSD", "value": "627209" }, { "name": "ICSD", "value": "108370" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1955" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper erbium (1/1)" ], "chemicalFormula": "ErCu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.463501501182659, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 40.49882441647087, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2700977199999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Cu1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.20866369, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1955.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19550", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19550" }, { "name": "ICSD", "value": "75353" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19550" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver bis(oxomolybdenum(V)) diphosphate(V) phosphate(V)" ], "chemicalFormula": "AgMo2P3O13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7853442933481944, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1053.9829729192172, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3147735426597738, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.112, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10526416578947369, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ag4Mo8P12O52", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -530.89074332, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19550.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19551", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19551" }, { "name": "ICSD", "value": "63119" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19551" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium dimolybdotriphosphate(V)" ], "chemicalFormula": "RbMo2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.499446009378569, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1067.2063440849186, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5576564596825397, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0011286404166845898, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8924999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2222222222222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Mo8P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -514.72077802, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19551.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19552", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19552" }, { "name": "ICSD", "value": "80825" }, { "name": "ICSD", "value": "158157" }, { "name": "ICSD", "value": "158158" }, { "name": "ICSD", "value": "158159" }, { "name": "ICSD", "value": "158160" }, { "name": "ICSD", "value": "158161" }, { "name": "ICSD", "value": "158162" }, { "name": "ICSD", "value": "158163" }, { "name": "ICSD", "value": "158164" }, { "name": "ICSD", "value": "158165" }, { "name": "ICSD", "value": "158166" }, { "name": "ICSD", "value": "27383" }, { "name": "ICSD", "value": "81358" }, { "name": "ICSD", "value": "39193" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19552" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricobalt dialuminium tris(silicate) - beta", "Unnamed_Garnet", "Garnet-(Co,Al,Si)", "Tricobalt dialuminium silicate - - grown by heating the mixed oxides at 900 deg. (C) under 500 kbar", "Tricobalt dialuminium silicate", "Garnet-(Co)", "Tricobalt dialuminium tris(silicate)" ], "chemicalFormula": "Al2Co3(SiO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.349569082690839, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 774.2496607271593, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7180933787499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0401096280000095, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9508, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4500000125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Al8Co12Si12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -578.56410906, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19552.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19553", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19553" }, { "name": "ICSD", "value": "83457" }, { "name": "ICSD", "value": "83458" }, { "name": "ICSD", "value": "83459" }, { "name": "ICSD", "value": "94597" }, { "name": "ICSD", "value": "94598" }, { "name": "ICSD", "value": "94599" }, { "name": "ICSD", "value": "94600" }, { "name": "ICSD", "value": "94601" }, { "name": "ICSD", "value": "94602" }, { "name": "ICSD", "value": "94603" }, { "name": "ICSD", "value": "94604" }, { "name": "ICSD", "value": "94605" }, { "name": "ICSD", "value": "94606" }, { "name": "ICSD", "value": "94607" }, { "name": "ICSD", "value": "94608" }, { "name": "ICSD", "value": "94609" }, { "name": "ICSD", "value": "95273" }, { "name": "ICSD", "value": "95274" }, { "name": "ICSD", "value": "95275" }, { "name": "ICSD", "value": "52396" }, { "name": "ICSD", "value": "281136" }, { "name": "ICSD", "value": "89678" }, { "name": "ICSD", "value": "164594" }, { "name": "ICSD", "value": "77428" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19553" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Spessartine", "Trimangamese dialuminium tris(silicate)", "Trimanganese dialuminium tris(silicate)", "Trimanganese dialuminum tris(silicate)", "Tricalcium dialuminium tris(silicate)" ], "chemicalFormula": "Mn3Al2(SiO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.057158280617649, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 810.4300927691103, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.973840005475897, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007191409549998085, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5565000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.75000003875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn12Al8Si12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -625.93299239, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19553.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19555", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19555" }, { "name": "ICSD", "value": "202914" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19555" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrarubidium octamolybenum(V) dodecaphosphate oxide" ], "chemicalFormula": "RbMo2P3O13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.158633904570572, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1216.0008420362458, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5218383164755642, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3407, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10526347894736841, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Mo8P12O52", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -539.16217665, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19555.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19558", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19558" }, { "name": "ICSD", "value": "39560" }, { "name": "ICSD", "value": "200613" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19558" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium iron(III) phosphate(V) fluoride", "Potassium iron fluoride phosphate(V)" ], "chemicalFormula": "KFePO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0525909509766507, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 909.1510299053209, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6437316995981543, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4329, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.624999884375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K8Fe8P8O32F8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -413.88366054, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19558.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19559", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19559" }, { "name": "ICSD", "value": "90938" }, { "name": "ICSD", "value": "90939" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19559" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diyttrium tris(tungstate)" ], "chemicalFormula": "Y2(WO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.070239068272877, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1503.4941834706965, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.76259201132353, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009865608382357394, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7613, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y8W12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -546.09484811, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19559.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1956", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1956" }, { "name": "ICSD", "value": "635571" }, { "name": "ICSD", "value": "104005" }, { "name": "ICSD", "value": "104006" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1956" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium thulium (2/1)" ], "chemicalFormula": "TmGa2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.602062308119534, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.05920297457062, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5946851866666668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.916666666666667e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm2Ga4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.65135163, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1956.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19560", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19560" }, { "name": "ICSD", "value": "77125" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19560" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium potassium diiron trilithium closo-dodecasilicate" ], "chemicalFormula": "KNa2Li3Fe2(Si2O5)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.671869577407528, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1285.9846555214083, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.99847924015, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3680000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.200000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mcc", "name": "Space Group" }, { "scalars": 192, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "K2Na4Li6Fe4Si24O60", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -725.86542108, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19560.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19561", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19561" }, { "name": "ICSD", "value": "27379" }, { "name": "ICSD", "value": "77436" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19561" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimanganese dichromium tris(silicate)", "Trimanganese dichromium silicate" ], "chemicalFormula": "Mn3Cr2(SiO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.257886161422583, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 850.2680078468569, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6895777859758967, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02543599275000119, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8887, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.05000010125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn12Cr8Si12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -634.21248291, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19561.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19562", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19562" }, { "name": "ICSD", "value": "411489" }, { "name": "ICSD", "value": "98180" }, { "name": "ICSD", "value": "157156" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19562" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium hexamanganese bis(diphosphate(V)) triphosphate(V)", "Potassium hexamanganese triphosphate(V) bis(diphosphate(V))", "Potassium hexamanganese heptaphosphate(V)" ], "chemicalFormula": "KMn6P7O24", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.428648574694256, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 939.1104284022272, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6254947631763823, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6268000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7894736486842104, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Mn12P14O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -570.34534528, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19562.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19563", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19563" }, { "name": "ICSD", "value": "280758" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19563" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium phylo-fluorotetraoxocobalto(II)phosphate(V)" ], "chemicalFormula": "Na2CoPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3377836959033167, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 871.147902754313, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.498777870753915, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007665816111108725, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9785000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333333444444444, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na16Co8P8O32F8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -432.8756089, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19563.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19564", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19564" }, { "name": "ICSD", "value": "280928" }, { "name": "ICSD", "value": "167605" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19564" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium hexamanganese bis(pyrophosphate) decaoxotriphosphate", "Sodium hexamanganese(II) bis(diphosphate(V)) triphosphate(V)" ], "chemicalFormula": "NaMn6P7O24", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.387286157474922, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 934.7843081969914, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.613370444886909, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4974999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7894783328947369, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2Mn12P14O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -569.8518104, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19564.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19565", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19565" }, { "name": "ICSD", "value": "281372" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19565" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium molybdenum oxide (1/5/8)" ], "chemicalFormula": "SmMo5O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.375936148487501, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 789.7068819706085, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9087027433928572, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28943382348214186, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9264999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9285714267857142, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm4Mo20O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -407.84954315, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19565.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19566", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19566" }, { "name": "ICSD", "value": "86306" }, { "name": "ICSD", "value": "6110" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19566" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Unnamed_Garnet", "Trisodium discandium trivanadate", "Trisodium discandium tris(vanadate)", "Garnet-(Na,Sc,V)" ], "chemicalFormula": "Na3Sc2V3O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2028788420155445, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1044.573824704077, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8244175338749997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2084, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na12Sc8V12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -584.29595763, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19566.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19567", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19567" }, { "name": "ICSD", "value": "83865" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19567" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tris(oxodilithiumtetracalcium) tetrakis(tetranitridomolybdate)" ], "chemicalFormula": "Li6Ca12Mo4N16O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4581855825147905, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1131.7251358316228, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2861777790690232, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027185350403966524, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4805, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.98780487804878e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li12Ca24Mo8N32O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -514.87064956, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19567.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19568", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19568" }, { "name": "ICSD", "value": "281371" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19568" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium molybdenum oxide (1/5/8)" ], "chemicalFormula": "NdMo5O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.7017269244168025, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 745.253276255459, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9329372653571428, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2733188477678521, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5002000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42857143214285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Mo20O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -409.40130516, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19568.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19569", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19569" }, { "name": "ICSD", "value": "27178" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19569" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver molybdenum dioxide phosphate" ], "chemicalFormula": "AgMoPO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.546519986699432, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 966.4892637577478, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0356264568716926, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0962, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ag8Mo8P8O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -474.30632213, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19569.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19570", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19570" }, { "name": "ICSD", "value": "69346" }, { "name": "ICSD", "value": "64597" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19570" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilithium diiron(III) tris(phosphate(V)) - beta, HT", "Trilithium diiron(III) tris(phosphate(V)) - beta" ], "chemicalFormula": "Li3Fe2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.962287018671701, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 935.9713202854012, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5708949510892865, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0010171040000415132, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4097, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49999998625000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li12Fe8P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -542.45969353, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19570.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19572", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19572" }, { "name": "ICSD", "value": "62171" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19572" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium dimolybdenotriphosphate(V)" ], "chemicalFormula": "TlMo2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.237757581836098, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1067.6604687406004, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.43934254718254, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8793000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2222222222222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tl4Mo8P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -511.80755852, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19572.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19573", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19573" }, { "name": "ICSD", "value": "27372" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19573" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimagnesium divanadium(III) silicate" ], "chemicalFormula": "Mg3V2(SiO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.626341622452929, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 826.1566888508837, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9619459981250005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1111462514999948, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19999996874999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg12V8Si12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -583.54465137, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19573.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19574", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19574" }, { "name": "ICSD", "value": "66672" }, { "name": "ICSD", "value": "77435" }, { "name": "ICSD", "value": "27373" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19574" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimagnesium diiron(III) tris(silicate)", "Majorite", "Pyrope" ], "chemicalFormula": "Mg3Fe2(SiO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7350647867193323, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 819.5483031847239, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.852071169125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05890419243752021, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7116999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5000000649999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg12Fe8Si12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -561.41288513, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19574.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19575", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19575" }, { "name": "ICSD", "value": "24299" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19575" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Chromium oxide (5/12)" ], "chemicalFormula": "Cr5O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.455616114727649, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 868.7530454602719, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8215895244117641, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025199342500000554, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6425, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35294116764705885, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 93.0, 32.0, 30.0, 0.0, 0.0, 0.0 ], [ 32.0, 137.0, 35.0, 0.0, 0.0, 0.0 ], [ 30.0, 35.0, 114.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 44.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 47.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 36.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 12.4, -2.2, -2.6, 0.0, 0.0, -0.0 ], [ -2.2, 8.3, -2.0, 0.0, 0.0, -0.0 ], [ -2.6, -2.0, 10.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 21.2, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 28.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cr20O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -479.57461296, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19575.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19577", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19577" }, { "name": "ICSD", "value": "40987" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19577" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium dinickel sulfate(VI)" ], "chemicalFormula": "K2Ni2(SO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.232714479529049, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 993.9893071854651, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9886855372203949, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8754000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2105262960526316, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K8Ni8S12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -433.60476552, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19577.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19578", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19578" }, { "name": "ICSD", "value": "50723" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19578" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetramanganese tris(phosphate(V))" ], "chemicalFormula": "KMn4(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2763637042868203, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1102.3711738989864, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5863597514321484, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00025444987500122807, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3057000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000000875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Mn16P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -599.01794368, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19578.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19579", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19579" }, { "name": "ICSD", "value": "152176" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19579" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium praseodymium bis(molybdate(VI)) - gamma, HT" ], "chemicalFormula": "PrTl(MoO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.478591685480456, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 403.2183248603824, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.425188789166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005184123333334512, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5819999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nnc", "name": "Space Group" }, { "scalars": 126, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Pr2Tl2Mo4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.5518104, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19579.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1958", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1958" }, { "name": "ICSD", "value": "602931" }, { "name": "ICSD", "value": "53950" }, { "name": "ICSD", "value": "652879" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1958" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium telluride" ], "chemicalFormula": "SrTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.7019684012334215, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 76.00671805533013, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7462942999999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7623000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr1Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.3189605, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1958.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19580", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19580" }, { "name": "ICSD", "value": "89327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19580" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel oxotitanium phosphate(V) (0.5/1/1)" ], "chemicalFormula": "Ti2Ni(PO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5102342155790316, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 356.0874907908663, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8605683628015877, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9847, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13333330666666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ti4Ni2P4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -230.92136138, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19580.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19581", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19581" }, { "name": "ICSD", "value": "77432" }, { "name": "ICSD", "value": "27371" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19581" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Knorringite", "Trimagnesium dichromium silicate", "Trimagnesium dichromium tris(silicate)" ], "chemicalFormula": "Mg3Cr2(SiO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7017030307548464, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 813.1219595978135, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.978626131749999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05957188912499589, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4551, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3000000425, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg12Cr8Si12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -586.71749102, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19581.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19582", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19582" }, { "name": "ICSD", "value": "23776" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19582" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trizinc bis(vanadate) - alpha" ], "chemicalFormula": "V2Zn3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.646503528375452, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 304.5577237677784, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.092871228076923, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0303355769230631, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7049, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V4Zn6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.36247031, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19582.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19584", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19584" }, { "name": "ICSD", "value": "84234" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19584" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium neodymium bis(vanadate)" ], "chemicalFormula": "K3NdV2O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.481693498284465, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 468.7453966405611, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7208420260714283, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6332, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K6Nd2V4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -189.62526122, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19584.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19585", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19585" }, { "name": "ICSD", "value": "280969" }, { "name": "ICSD", "value": "152115" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19585" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium pentamolybdenum octaoxide", "Calcium tetramolybdo(III)molybdate(II)" ], "chemicalFormula": "CaMo5O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.271406437312612, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 816.2167902417254, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.854106649821429, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2678369637499962, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2218999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8571428625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4Mo20O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -393.91454763, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19585.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19586", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19586" }, { "name": "ICSD", "value": "77124" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19586" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium potassium dichromium trilithium closo-dodecasilicate" ], "chemicalFormula": "KNa2Li3Cr2(Si2O5)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6695450858374006, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1277.5278841258457, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0437087905499993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7649, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12000000999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mcc", "name": "Space Group" }, { "scalars": 192, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "K2Na4Li6Cr4Si24O60", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -737.97848056, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19586.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19587", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19587" }, { "name": "ICSD", "value": "15859" }, { "name": "ICSD", "value": "15724" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19587" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium uranium(V) oxide" ], "chemicalFormula": "UCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.750101106808539, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 303.41195022736196, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.170483469166667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33869999999999933, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666665291666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Cr4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -219.50298418, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19587.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19588", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19588" }, { "name": "ICSD", "value": "391468" }, { "name": "ICSD", "value": "28467" }, { "name": "ICSD", "value": "50940" }, { "name": "ICSD", "value": "50941" }, { "name": "ICSD", "value": "50942" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19588" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Discandium tris(tungstate)", "Discandium tungstate", "Scandium tungstate", "Scandium tris(tungstate(VI))" ], "chemicalFormula": "Sc2(WO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.197336102515985, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1318.8689131110823, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.706438091764706, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007703007573526932, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.126, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.176470588235294e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc8W12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -541.17443774, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19588.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19589", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19589" }, { "name": "ICSD", "value": "411490" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19589" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver hexamanganese bis(diphosphate(V)) triphosphate(V)" ], "chemicalFormula": "Mn6AgP7O24", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6813079632916756, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 936.6969178598855, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5236974102816454, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4581, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7894736368421053, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn12Ag2P14O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -566.07443358, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19589.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1959", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1959" }, { "name": "ICSD", "value": "55456" }, { "name": "ICSD", "value": "647331" }, { "name": "ICSD", "value": "647325" }, { "name": "ICSD", "value": "31726" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1959" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Plutonium(IV) oxide", "Plutonium oxide (1/2)" ], "chemicalFormula": "PuO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.741286567514623, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 39.03377597624794, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6234602597916683, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3333333666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 356.0, 109.0, 109.0, 0.0, 0.0, 0.0 ], [ 109.0, 356.0, 109.0, 0.0, 0.0, 0.0 ], [ 109.0, 109.0, 356.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 55.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 55.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 55.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 3.3, -0.8, -0.8, 0.0, 0.0, 0.0 ], [ -0.8, 3.3, -0.8, 0.0, 0.0, 0.0 ], [ -0.8, -0.8, 3.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 192.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 192.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 192.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.84, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pu1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.66862777, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1959.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19590", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19590" }, { "name": "ICSD", "value": "280006" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19590" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexacarbonyliron bis(undecafluorodiantimonate)" ], "chemicalFormula": "FeSb4C6(O3F11)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.935087675506084, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1277.3722502857702, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0625751418251284, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23902096042468202, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.461, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Fe2Sb8C12O12F44", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -429.34029989, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19590.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19591", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19591" }, { "name": "ICSD", "value": "36273" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19591" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese(IV) trimanganese silicate trioxide", "Welinite" ], "chemicalFormula": "Mn4SiO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.185153405291809, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 285.54150386141623, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3256094106756025, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.054573265937509774, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8957000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5000000125000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3", "name": "Space Group" }, { "scalars": 173, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn8Si2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -185.75868968, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19591.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19592", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19592" }, { "name": "ICSD", "value": "391299" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19592" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese tetraneodymium oxide hexaselenide" ], "chemicalFormula": "Nd4MnSe6O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.467508890800449, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 575.9772917862243, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9663377329293183, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9933, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4166667041666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd8Mn2Se12O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -150.62366136, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19592.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19594", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19594" }, { "name": "ICSD", "value": "391467" }, { "name": "ICSD", "value": "20838" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19594" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Discandium tris(molybdate)", "Scandium tris(molybdate(VI))" ], "chemicalFormula": "Sc2(MoO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.914864854776849, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1298.2418870689175, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.691818496470587, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5309, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc8Mo12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -524.85871102, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19594.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19595", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19595" }, { "name": "ICSD", "value": "391304" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19595" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron tetrasamarium oxohexaselenide" ], "chemicalFormula": "Sm4FeSe6O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.873701689415957, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 554.2026571353671, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9011014089843752, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022071561354166214, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333320791666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sm8Fe2Se12O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -145.16779033, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19595.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19596", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19596" }, { "name": "ICSD", "value": "245500" }, { "name": "ICSD", "value": "1925" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19596" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium oxovanadium(IV) divanadate", "Dipotassium pentaoxovanadate(IV) tetraoxovanadate(V)" ], "chemicalFormula": "K2V3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.658794634771706, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 448.44421726057897, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.462057614615385, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0111, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07692307692307693, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4bm", "name": "Space Group" }, { "scalars": 100, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4V6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -180.51538084, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19596.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19597", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19597" }, { "name": "ICSD", "value": "27388" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19597" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricalcium dimanganese(III) silicate" ], "chemicalFormula": "Ca3Mn2(SiO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.673454883944493, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 915.5734878180401, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.062274243483931, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04768494337502105, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02519999999999989, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3999999075, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca12Mn8Si12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -597.09415876, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19597.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19598", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19598" }, { "name": "ICSD", "value": "9985" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19598" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium chromate(III)" ], "chemicalFormula": "GdCrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.307401181842127, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 233.8254937565731, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1626704272499992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4135999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.999999935, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd4Cr4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -200.95314559, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19598.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19599", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19599" }, { "name": "ICSD", "value": "158537" }, { "name": "ICSD", "value": "52394" }, { "name": "ICSD", "value": "82743" }, { "name": "ICSD", "value": "77430" }, { "name": "ICSD", "value": "78017" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19599" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uvarovite", "Tricalcium dichromium tris(silicate)" ], "chemicalFormula": "Ca3Cr2(SiO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.695067050482855, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 899.6416415754475, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2006264814999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2228999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29999997125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca12Cr8Si12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -609.3387799, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19599.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-196", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-196" }, { "name": "ICSD", "value": "57597" }, { "name": "ICSD", "value": "109470" }, { "name": "ICSD", "value": "30207" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-196" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium cobalt (5/2)" ], "chemicalFormula": "Al5Co2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.338444990096117, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 386.99691156603575, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4591604053571428, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 226.0, 84.0, 63.0, -0.0, 0.0, 0.0 ], [ 84.0, 226.0, 63.0, -0.0, -0.0, 0.0 ], [ 63.0, 63.0, 258.0, -0.0, -0.0, 0.0 ], [ -0.0, -0.0, -0.0, 92.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 0.0, 92.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 71.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.3, -1.7, -0.9, 0.0, -0.0, -0.0 ], [ -1.7, 5.3, -0.9, 0.0, 0.0, -0.0 ], [ -0.9, -0.9, 4.3, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 10.8, -0.0, -0.0 ], [ -0.0, 0.0, 0.0, -0.0, 10.8, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 14.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al20Co8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.69699087, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-196.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1960", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1960" }, { "name": "ICSD", "value": "54368" }, { "name": "ICSD", "value": "22402" }, { "name": "ICSD", "value": "57411" }, { "name": "ICSD", "value": "108886" }, { "name": "ICSD", "value": "642216" }, { "name": "ICSD", "value": "173193" }, { "name": "ICSD", "value": "642219" }, { "name": "ICSD", "value": "60431" }, { "name": "ICSD", "value": "173206" }, { "name": "ICSD", "value": "180569" }, { "name": "ICSD", "value": "173180" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1960" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithia", "Dilithium oxide", "Lithium oxide (2/1)", "Lithium oxide" ], "chemicalFormula": "Li2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9628116542341771, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 25.279668381289056, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0709263704166667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8986, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 197.0, 19.0, 19.0, 0.0, 0.0, 0.0 ], [ 19.0, 197.0, 19.0, 0.0, 0.0, 0.0 ], [ 19.0, 19.0, 197.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 59.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 59.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 59.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 5.2, -0.5, -0.5, 0.0, 0.0, 0.0 ], [ -0.5, 5.2, -0.5, 0.0, 0.0, 0.0 ], [ -0.5, -0.5, 5.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li2O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.26372819, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1960.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19601", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19601" }, { "name": "ICSD", "value": "50703" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19601" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dinickel tritellurium oxide" ], "chemicalFormula": "Ni2Te3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.466015106932833, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 381.6750009155948, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.373933393846154, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0199000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30769228846153845, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni4Te6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -136.76111048, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19601.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19602", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19602" }, { "name": "ICSD", "value": "16234" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19602" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium cobaltate(IV)" ], "chemicalFormula": "Ba2CoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.399817748934526, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 489.0572661461219, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.373333238928571, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005637320357143594, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0982, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7142857357142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Co4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -170.54380285, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19602.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19603", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19603" }, { "name": "ICSD", "value": "79204" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19603" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium cobalt tris(selenate(IV))" ], "chemicalFormula": "Sr2Co(SeO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.2989846005589785, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 475.14047933083197, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0133664548020827, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8213999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Co2Se6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -174.74424086, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19603.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19604", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19604" }, { "name": "ICSD", "value": "95087" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19604" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium manganese arsenate(V)" ], "chemicalFormula": "NaMnAsO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8366681820828856, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 375.41209197726107, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0448189839056163, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7334999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7142857821428572, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Mn4As4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.7844134, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19604.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19605", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19605" }, { "name": "ICSD", "value": "409860" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19605" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium sodium ditungstate" ], "chemicalFormula": "K3Na(WO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.083682578499389, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 517.1979431964414, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2539566421428563, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0041390701785672945, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6671, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K6Na2W4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -174.49406899, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19605.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19607", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19607" }, { "name": "ICSD", "value": "1053" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19607" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium molybdenum oxide (0.33/1/3)" ], "chemicalFormula": "K(MoO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.010530149524758, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 389.9580203597986, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0923875931730773, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04055904697806412, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Mo6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -176.78599154, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19607.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19608", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19608" }, { "name": "ICSD", "value": "2840" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19608" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin tungstate - beta" ], "chemicalFormula": "SnWO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.593971163351741, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 435.2303853024832, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9595066891666661, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11907343416666727, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8370000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn4W4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.23065932, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19608.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19609", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19609" }, { "name": "ICSD", "value": "159349" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19609" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel diiron bis(phosphate(V))", "Sarcopside" ], "chemicalFormula": "Fe2Ni(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.901165597236506, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 306.74706737848766, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.272900406630038, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4083, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7692307538461538, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe4Ni2P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.58633198, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19609.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1961", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1961" }, { "name": "ICSD", "value": "58369" }, { "name": "ICSD", "value": "605937" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1961" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Silver titanium (1/1)" ], "chemicalFormula": "TiAg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.4282545809537055, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.62722080979547, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10000307916666618, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16492406999999965, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.43199695, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 148.0, 50.0, 93.0, -0.0, -0.0, 0.0 ], [ 50.0, 148.0, 93.0, -0.0, -0.0, 0.0 ], [ 93.0, 93.0, 153.0, -0.0, -0.0, 0.0 ], [ -0.0, -0.0, -0.0, 67.0, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, 67.0, -0.0 ], [ 0.0, 0.0, 0.0, -0.0, -0.0, 21.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.0, 0.8, -7.3, -0.0, 0.0, -0.0 ], [ 0.8, 11.0, -7.3, 0.0, -0.0, -0.0 ], [ -7.3, -7.3, 15.4, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 14.9, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, -0.0, 14.9, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 48.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.63, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2Ag2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.05973497, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1961.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19610", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19610" }, { "name": "ICSD", "value": "96697" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19610" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricalcium dimanganate(IV)" ], "chemicalFormula": "Ca3Mn2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.061401176901232, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 279.7458909891677, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.647704237369051, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.026153138472222004, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22750000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5000000166666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca6Mn4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -164.71643321, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19610.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19611", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19611" }, { "name": "ICSD", "value": "40534" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19611" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium zinc trimolybdate" ], "chemicalFormula": "ScZnMo3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.696369525011926, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 306.771725954808, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2272069488461543, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19244029552885422, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6042999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07692308076923077, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sc2Zn2Mo6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -184.83235491, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19611.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19612", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19612" }, { "name": "ICSD", "value": "248081" }, { "name": "ICSD", "value": "10143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19612" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicobalt trimolybdenum(IV) oxide", "Dicobalt octaoxotrimolybdate(IV)" ], "chemicalFormula": "Co2Mo3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.92440262124191, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 299.1690836266607, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7610072284615392, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1369100073076872, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9430999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46153848076923076, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co4Mo6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.45012532, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19612.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19613", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19613" }, { "name": "ICSD", "value": "412877" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19613" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium potassium catena-ferrate(III)" ], "chemicalFormula": "KBaFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.12244440087105, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 451.5735882157223, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.261146998541667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3578, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8333333333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Ba4Fe4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -140.08125751, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19613.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19614", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19614" }, { "name": "ICSD", "value": "62287" }, { "name": "ICSD", "value": "246135" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19614" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetramanganese(II) tris(phosphate(V))", "Potassium tetramanganese tris(phosphate)" ], "chemicalFormula": "KMn4(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.262826244648205, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1106.9449097201655, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5866142013071483, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0707000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.00000001875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Mn16P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -599.03829967, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19614.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19615", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19615" }, { "name": "ICSD", "value": "96962" }, { "name": "ICSD", "value": "168265" }, { "name": "ICSD", "value": "168266" }, { "name": "ICSD", "value": "168268" }, { "name": "ICSD", "value": "168269" }, { "name": "ICSD", "value": "98362" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19615" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilithium divanadium(III) tris(phosphate(V)) - A", "Trilithium divanadium(III) tris(phosphate(V)) - alpha", "Trilithium divanadium(III) triphosphate" ], "chemicalFormula": "Li3V2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8802178488287664, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 940.024752724332, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7396464652142867, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9207, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20000000125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li12V8P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -569.30159458, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19615.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19616", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19616" }, { "name": "ICSD", "value": "34073" }, { "name": "ICSD", "value": "34950" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19616" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium lithium iron(III) silicate *", "Emeleusite", "Disodium lithium iron(III) phyllo-disilicate" ], "chemicalFormula": "Na2LiFe(Si2O5)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.680973226354587, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1281.543870685392, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9789720219499998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3947000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.199999988, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na8Li4Fe4Si24O60", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -723.15059788, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19616.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19617", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19617" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19617" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Rb(WO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.77709862115252, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 382.7158919506609, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2411842439423073, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07197621538461539, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/m", "name": "Space Group" }, { "scalars": 10, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2W6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -188.04844396, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19617.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19618", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19618" }, { "name": "ICSD", "value": "80390" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19618" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dizirconium tungstate bis(phosphate)" ], "chemicalFormula": "Zr2P2WO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.677726530235018, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1120.1629739912, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.042637590217087, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007506473382351331, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7457, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.663235294117647e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zr8P8W4O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -556.16009509, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19618.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19619", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19619" }, { "name": "ICSD", "value": "201771" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19619" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium manganese phosphate", "Natrophilite" ], "chemicalFormula": "NaMnPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4520666507727604, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 332.6770200772457, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5830117057763644, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.051, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7142855607142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 140.0, 51.0, 45.0, 0.0, 0.0, 0.0 ], [ 51.0, 158.0, 63.0, 0.0, 0.0, 0.0 ], [ 45.0, 63.0, 142.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 54.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 38.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.4, -2.0, -1.8, 0.0, 0.0, 0.0 ], [ -2.0, 8.2, -3.0, 0.0, 0.0, 0.0 ], [ -1.8, -3.0, 8.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 44.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 26.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.53, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na4Mn4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -196.84225312, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19619.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19620", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19620" }, { "name": "ICSD", "value": "59781" }, { "name": "ICSD", "value": "420423" }, { "name": "ICSD", "value": "420424" }, { "name": "ICSD", "value": "420425" }, { "name": "ICSD", "value": "420426" }, { "name": "ICSD", "value": "420427" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19620" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium barium tricobalt cobalt(III) oxide", "Holmium barium tetracobaltate(II)" ], "chemicalFormula": "BaHoCo4O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.880615108083132, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 367.0795878368701, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.113414733365384, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022317955480768426, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18389999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999999807692308, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Ho2Co8O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.11673277, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19620.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19621", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19621" }, { "name": "ICSD", "value": "72748" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19621" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium oxovanadium arsenate" ], "chemicalFormula": "NaVAsO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8340399559728877, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 396.46338522184095, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1738227067187497, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4588, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12499999375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4V4As4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -207.69376671, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19621.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19622", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19622" }, { "name": "ICSD", "value": "151441" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19622" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium manganese diantimonate" ], "chemicalFormula": "Ba3MnSb2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.15630413527217, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 460.9324983817327, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.577460300572621, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7642999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba6Mn2Sb4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -196.53719727, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19622.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19623", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19623" }, { "name": "ICSD", "value": "90991" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19623" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium oxovadium(IV) arsenate(V) - beta" ], "chemicalFormula": "LiVAsO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7047850827328013, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 381.52227574934733, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.195758479218749, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7409999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1250000125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4V4As4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -210.77974081, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19623.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19624", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19624" }, { "name": "ICSD", "value": "59780" }, { "name": "ICSD", "value": "166278" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19624" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium barium tricobalt cobalt(III) oxide", "Lutetium barium cobalt oxide (1/1/4/7)" ], "chemicalFormula": "BaLuCo4O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.098418756380121, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 359.43520004500056, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1314631572115386, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021051030144228378, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1473, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999999269230769, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Lu2Co8O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.47773425, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19624.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19625", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19625" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19625" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Ba2CoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.336486292207318, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 494.8612179211478, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3789705592857144, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2212999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7142856964285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Co4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -170.70164782, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19625.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19626", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19626" }, { "name": "ICSD", "value": "77433" }, { "name": "ICSD", "value": "27381" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19626" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimanganese diiron(III) tris(silicate)", "Calderite" ], "chemicalFormula": "Mn3Fe2(SiO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.285960039294544, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 856.6282318255323, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.564330670350897, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01570021112497777, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3632999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25000008375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn12Fe8Si12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -609.01250478, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19626.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19627", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19627" }, { "name": "ICSD", "value": "84819" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19627" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium cobalt tetrasilicate" ], "chemicalFormula": "Na2Co(Si2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7494959682208187, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 455.673485042207, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8659709704411758, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0632000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1764705911764706, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Co2Si8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -241.23423736, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19627.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19629", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19629" }, { "name": "ICSD", "value": "391305" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19629" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganesetetralanthanumoxohexaselenide" ], "chemicalFormula": "La4MnS6O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.039507132660777, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 539.6945346800909, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5570177860803596, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2773000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4166669916666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La8Mn2S12O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.77110323, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19629.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1963", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1963" }, { "name": "ICSD", "value": "645280" }, { "name": "ICSD", "value": "105213" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1963" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium rhodium (1/1)" ], "chemicalFormula": "NbRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.111757275877318, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.31191712045333, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4016821875000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.875e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 357.0, 123.0, 166.0, 0.0, 0.0, 0.0 ], [ 123.0, 357.0, 166.0, 0.0, 0.0, 0.0 ], [ 166.0, 166.0, 357.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 105.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 105.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 30.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.7, -0.6, -1.4, 0.0, 0.0, 0.0 ], [ -0.6, 3.7, -1.4, 0.0, 0.0, 0.0 ], [ -1.4, -1.4, 4.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 33.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 220.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 219.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 220.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.43, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb2Rh2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.53727533, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1963.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19630", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19630" }, { "name": "ICSD", "value": "18119" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19630" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium chromate - beta, HT" ], "chemicalFormula": "CrCdO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.11567886426393, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 368.6146627061101, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6491916400000008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01155384000000037, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4417, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4Cd4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.47203554, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19630.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19631", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19631" }, { "name": "ICSD", "value": "77437" }, { "name": "ICSD", "value": "27375" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19631" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Triiron dichromium silicate", "Triiron dichromium tris(silicate)" ], "chemicalFormula": "Cr2Fe3(SiO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.376938519577328, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 831.269796631272, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.569690750625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.031109034500003574, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1736999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9000001125000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cr8Fe12Si12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -603.61586991, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19631.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19632", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19632" }, { "name": "ICSD", "value": "39730" }, { "name": "ICSD", "value": "165103" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19632" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium cobalt divanadate" ], "chemicalFormula": "CaV2CoO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6863672229181828, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1127.5404391810955, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.469648902954546, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009431354507576373, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0216000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2727272772727273, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca8V16Co8O56", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -630.60061855, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19632.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19634", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19634" }, { "name": "ICSD", "value": "81659" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19634" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium tristrontium niccolate(III)" ], "chemicalFormula": "Sr3ScNiO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.104456570036225, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 300.91694401677177, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.823331736590909, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09090898181818181, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr6Sc2Ni2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -142.90315031, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19634.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19635", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19635" }, { "name": "ICSD", "value": "281030" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19635" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium molybdenum oxide (4/4/11)" ], "chemicalFormula": "Sm4Mo4O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.943583656241968, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1110.784822920626, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7871127184868416, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11780476837171605, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8328000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3157894789473684, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm16Mo16O44", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -590.87362303, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19635.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19637", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19637" }, { "name": "ICSD", "value": "280877" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19637" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium ytterbium bis(tungstate)" ], "chemicalFormula": "YbK(WO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.840390988922254, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 343.650492336672, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.418300098333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.02817170416666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Yb2W4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.45851018, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19637.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19638", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19638" }, { "name": "ICSD", "value": "404250" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19638" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium strontium vanadate(V)" ], "chemicalFormula": "KSrVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5240343576505953, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 455.4796889269738, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8033471367857143, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0025213717857139883, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8583, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Sr4V4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -186.93992649, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19638.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19640", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19640" }, { "name": "ICSD", "value": "152175" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19640" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium samarium bis(molybdate(VI)) - gamma, HT" ], "chemicalFormula": "SmTl(MoO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.725703815528746, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 391.29871616427283, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4313531229166663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01004837270833292, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5343999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nnc", "name": "Space Group" }, { "scalars": 126, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sm2Tl2Mo4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.57913793, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19640.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19642", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19642" }, { "name": "ICSD", "value": "404814" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19642" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel diholmium bis(diborate)" ], "chemicalFormula": "Ho2Ni(B2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.323377086620989, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 310.81294128011876, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.068702020245098, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.904, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11764704411764705, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ho4Ni2B8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -267.97602923, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19642.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19643", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19643" }, { "name": "ICSD", "value": "30224" }, { "name": "ICSD", "value": "280457" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19643" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium chromate" ], "chemicalFormula": "Rb2CrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4358155949123406, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 554.6948106654035, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0837429810714285, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1347, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb8Cr4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -164.30173337, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19643.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19644", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19644" }, { "name": "ICSD", "value": "23808" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19644" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt molybdate" ], "chemicalFormula": "CoMoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.639665851228674, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 313.33590428411156, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8551959916666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3567999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4999999958333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co4Mo4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -162.52602504, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19644.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19646", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19646" }, { "name": "ICSD", "value": "417892" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19646" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium manganese divanadate(V)" ], "chemicalFormula": "K2MnV2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6452071566892754, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 435.67803759762836, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4095775530074426, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.41, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.416666725, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-42_1m", "name": "Space Group" }, { "scalars": 113, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Mn2V4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.03076501, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19646.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19647", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19647" }, { "name": "ICSD", "value": "73837" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19647" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium dinickel phosphate" ], "chemicalFormula": "SrNi2(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.190307394948403, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 313.02193114665243, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4502625416300363, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0026515557051283167, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3076922576923077, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Ni4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -170.87981681, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19647.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19648", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19648" }, { "name": "ICSD", "value": "14342" }, { "name": "ICSD", "value": "29222" }, { "name": "ICSD", "value": "60167" }, { "name": "ICSD", "value": "80139" }, { "name": "ICSD", "value": "173997" }, { "name": "ICSD", "value": "23855" }, { "name": "ICSD", "value": "28561" }, { "name": "ICSD", "value": "29235" }, { "name": "ICSD", "value": "88502" }, { "name": "ICSD", "value": "88504" }, { "name": "ICSD", "value": "88506" }, { "name": "ICSD", "value": "2012" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19648" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Garnet", "Triyttrium pentaferrate(III)", "Triyttrium diiron(III) tris(ferrate(III))", "Triyttrium pentairon(III) oxide", "Pentairon(III) triyttrium oxide" ], "chemicalFormula": "Y3Fe5O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.947580389059664, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 990.6825344900772, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.668252093875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008202654624996697, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0124000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.24999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y12Fe20O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -608.83499085, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19648.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19649", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19649" }, { "name": "ICSD", "value": "280276" }, { "name": "ICSD", "value": "280198" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19649" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrastrontium tetranitridomolybdate oxide" ], "chemicalFormula": "Sr4MoN4O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.838644119059017, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1423.374106235317, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3334358874519991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17516320179166822, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2746, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr32Mo8N32O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -507.55696555, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19649.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19650", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19650" }, { "name": "ICSD", "value": "66976" }, { "name": "ICSD", "value": "86885" }, { "name": "ICSD", "value": "86886" }, { "name": "ICSD", "value": "86887" }, { "name": "ICSD", "value": "86888" }, { "name": "ICSD", "value": "86889" }, { "name": "ICSD", "value": "86890" }, { "name": "ICSD", "value": "86891" }, { "name": "ICSD", "value": "26936" }, { "name": "ICSD", "value": "12123" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19650" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Braunite", "Braunite 1Q", "Manganese hexamanganese(III) octaoxide silicate", "Tetramanganese trimanganese(IV) nonaoxide catena-silicate", "Manganese silicon oxide (7/1/12)" ], "chemicalFormula": "Mn7SiO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.576445309517404, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 877.5683734207571, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2517226576937572, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39070000000000027, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.45000009, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/acd", "name": "Space Group" }, { "scalars": 142, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn28Si4O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -614.43269861, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19650.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19651", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19651" }, { "name": "ICSD", "value": "391303" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19651" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese tetralanthanum oxohexaselenide" ], "chemicalFormula": "La4MnSe6O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.1100367610801705, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 598.0726912575686, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1009099120959847, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9432, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41666665833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La8Mn2Se12O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.12548476, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19651.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19652", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19652" }, { "name": "ICSD", "value": "279607" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19652" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium vanadium(III) vanadium trioxide tetrasulfide" ], "chemicalFormula": "Ba3V2S4O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.087816500395089, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 560.6781876022994, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3220567283333344, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.046555496640619864, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3835000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3", "name": "Space Group" }, { "scalars": 173, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba6V4S8O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -149.98793124, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19652.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19654", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19654" }, { "name": "ICSD", "value": "2147" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19654" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin tungstate -alpha" ], "chemicalFormula": "SnWO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.0871145866005145, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 343.53419788072006, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0238736224999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.054706500833333394, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.915, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.166666666666667e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnna", "name": "Space Group" }, { "scalars": 52, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn4W4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.77546572, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19654.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19655", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19655" }, { "name": "ICSD", "value": "27743" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19655" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver erbium bis(tungstate) - alpha" ], "chemicalFormula": "ErAg(WO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.11917785172072, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 315.28989978436005, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.382907004166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0019034709374938785, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1893000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Er2Ag2W4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -174.15678724, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19655.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19657", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19657" }, { "name": "ICSD", "value": "161928" }, { "name": "ICSD", "value": "161929" }, { "name": "ICSD", "value": "16280" }, { "name": "ICSD", "value": "16281" }, { "name": "ICSD", "value": "167070" }, { "name": "ICSD", "value": "50335" }, { "name": "ICSD", "value": "91175" }, { "name": "ICSD", "value": "56616" }, { "name": "ICSD", "value": "182575" }, { "name": "ICSD", "value": "182576" }, { "name": "ICSD", "value": "83761" }, { "name": "ICSD", "value": "82226" }, { "name": "ICSD", "value": "82227" }, { "name": "ICSD", "value": "82228" }, { "name": "ICSD", "value": "90424" }, { "name": "ICSD", "value": "97855" }, { "name": "ICSD", "value": "88388" }, { "name": "ICSD", "value": "51653" }, { "name": "ICSD", "value": "162002" }, { "name": "ICSD", "value": "180180" }, { "name": "ICSD", "value": "150260" }, { "name": "ICSD", "value": "168694" }, { "name": "ICSD", "value": "153212" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19657" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum manganate(III) - LT", "Lanthanum manganese(III) oxide (1/1/3.03)", "Lanthanum trioxomanganate", "Lanthanum manganese oxide (1/1/3.11)", "Lanthanum manganese oxide (1/1/3.03)", "Lanthanum manganate(III)", "Lanthanum manganate(III) - orthorhombic", "Lanthanum manganate" ], "chemicalFormula": "LaMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.283157898235006, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 255.65970932654682, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.025012712217862, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.79999988, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 101.0, 128.0, 71.0, 0.0, -0.0, -0.0 ], [ 128.0, 226.0, 131.0, 0.0, -0.0, -0.0 ], [ 71.0, 131.0, 226.0, 0.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 70.0, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, 62.0, 0.0 ], [ -0.0, -0.0, -0.0, -0.0, 0.0, 76.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 35.6, -20.7, 0.8, 0.0, 0.0, 0.0 ], [ -20.7, 18.6, -4.3, -0.0, -0.0, 0.0 ], [ 0.8, -4.3, 6.7, -0.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 14.3, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 16.1, -0.0 ], [ 0.0, 0.0, -0.0, 0.0, -0.0, 13.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 134.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 4.57, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La4Mn4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.91619831, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19657.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19658", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19658" }, { "name": "ICSD", "value": "15034" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19658" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium dichromate" ], "chemicalFormula": "Rb2Cr2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.014796243161846, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 426.23225281692356, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.956868712613636, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0009567715909115648, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.765, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4Cr4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -136.68011466, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19658.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1966", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1966" }, { "name": "ICSD", "value": "64715" }, { "name": "ICSD", "value": "100149" }, { "name": "ICSD", "value": "655109" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1966" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper(I) arsenide", "Domeykite low", "Copper arsenide (3/1)", "Domeykite" ], "chemicalFormula": "Cu3As", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.858656115373668, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 448.90326811224674, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018764537812501203, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018764537812501203, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cu24As8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -135.03559563, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1966.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19660", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19660" }, { "name": "ICSD", "value": "10330" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19660" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium divanadate - beta, HT" ], "chemicalFormula": "Sr2V2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.785821070525891, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1365.404017264996, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.932553387045454, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.452, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.329545454545454e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_1", "name": "Space Group" }, { "scalars": 76, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr16V16O56", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -640.40135607, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19660.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19661", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19661" }, { "name": "ICSD", "value": "63039" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19661" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium dinickel tris(molybdate)" ], "chemicalFormula": "Rb2Ni2(MoO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.96354811640095, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1287.2490594092624, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9429973548684207, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3411999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2105263092105263, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb8Ni8Mo12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -475.46690759, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19661.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19662", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19662" }, { "name": "ICSD", "value": "62560" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19662" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium chromate", "Hashemite" ], "chemicalFormula": "BaCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.30738637305554, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 390.6302759151537, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4816407837500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9572, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Cr4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.50059815, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19662.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19664", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19664" }, { "name": "ICSD", "value": "98575" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19664" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium vanadium oxide (1/6/15)" ], "chemicalFormula": "SrV6O15", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7148484999907545, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1132.2699992907674, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.502389344602273, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01936456928978103, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08889999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09090909545454545, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4V24O60", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -658.43840389, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19664.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19665", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19665" }, { "name": "ICSD", "value": "82752" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19665" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium cobalt phosphate(V) - alpha" ], "chemicalFormula": "NaCoPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.751167988880017, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 313.2250163818601, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3443170272278917, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03317657857142642, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6915999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4285714892857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Co4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -181.18908439, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19665.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19666", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19666" }, { "name": "ICSD", "value": "281502" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19666" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium telluro(IV)ditungstate" ], "chemicalFormula": "BaTeW2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.6640577479176715, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 387.0246122383408, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2711249058653853, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009938375096153251, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4094, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Te2W4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -179.81838651, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19666.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19667", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19667" }, { "name": "ICSD", "value": "82383" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19667" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium dinickel triphosphate" ], "chemicalFormula": "LiNi2P3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5821103055098917, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 349.7529520615821, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3233327244866064, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9647, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.250000021875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Ni4P6O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -209.71275007, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19667.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19668", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19668" }, { "name": "ICSD", "value": "81938" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19668" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum chromate(V)" ], "chemicalFormula": "LaCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.997580816258911, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 338.77990834169003, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.79362848875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004965327500000782, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0296000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666667083333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4Cr4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -184.98420052, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19668.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19669", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19669" }, { "name": "ICSD", "value": "281034" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19669" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium molybdenum oxide (4/4/11)" ], "chemicalFormula": "Dy4Mo4O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.966538047175537, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1008.6401865484335, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.794271816776315, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17520476671053054, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4894999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15789473289473685, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy16Mo16O44", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -589.5147865, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19669.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1967", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1967" }, { "name": "ICSD", "value": "155326" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1967" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tantalum(IV) telluride - LT" ], "chemicalFormula": "TaTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.61211526555537, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 756.8599083357018, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.363628804444444, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ta9Te18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -173.06236452, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1967.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19671", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19671" }, { "name": "ICSD", "value": "87819" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19671" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium tris(oxovanadium(IV)) bis(diphosphate(V)) - alpha" ], "chemicalFormula": "SrV3P4O17", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.27335673962144, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1291.212333979527, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.757667551845237, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.668, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.119999992, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4V12P16O68", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -745.59468333, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19671.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19672", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19672" }, { "name": "ICSD", "value": "73960" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19672" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium dicobalt phosphate" ], "chemicalFormula": "SrCo2(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5687889723046156, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 367.9822143529642, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6047133223992676, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8715, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46153846153846156, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Co4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -181.38727461, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19672.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19673", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19673" }, { "name": "ICSD", "value": "30074" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19673" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium lutetium tungsten oxide (2/.7/1/6)" ], "chemicalFormula": "Ba6Lu2(WO6)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.615225111040181, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 439.0333377665726, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.122716104568965, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9893, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba6Lu2W3O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -213.19436072, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19673.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19674", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19674" }, { "name": "ICSD", "value": "83277" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19674" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Discandium dimanganate(IV)" ], "chemicalFormula": "Sc2Mn2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.51641427326334, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 229.2655016595043, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.814399231675328, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0488999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5454546045454545, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc4Mn4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -176.41808211, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19674.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19675", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19675" }, { "name": "ICSD", "value": "86936" }, { "name": "ICSD", "value": "27382" }, { "name": "ICSD", "value": "86935" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19675" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimanganese dimanganese(III) tris(silicate)", "Trimanganese dimanganese(III) silicate", "Blythite" ], "chemicalFormula": "Mn5(SiO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.246564243684188, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 861.7380751890393, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5497868542098274, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07484012766666659, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.035499999999999865, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.15000011875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn20Si12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -621.85276627, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19675.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19676", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19676" }, { "name": "ICSD", "value": "14162" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19676" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nonapotassium nickel nickel(III) oxide" ], "chemicalFormula": "K9Ni2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8837485148431186, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1338.8365458173014, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2782813800694437, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1161, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27777771805555557, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K36Ni8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -279.03210749, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19676.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19677", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19677" }, { "name": "ICSD", "value": "90110" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19677" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dithallium tecto-bis(phosphato(V))hexaoxotelluro(IV)dimolybdate" ], "chemicalFormula": "Tl2TeMo2(PO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.012919628160419, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1343.803605678452, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1126879623185935, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8238000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Tl8Te4Mo8P8O56", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -547.92235538, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19677.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19678", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19678" }, { "name": "ICSD", "value": "89507" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19678" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium manganate(VII)" ], "chemicalFormula": "RbMnO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0065302441866004, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 451.5768656114893, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4914995428898858, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11818289693939388, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1315, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4Mn4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.3032468, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19678.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19679", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19679" }, { "name": "ICSD", "value": "202522" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19679" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diyttrium dimolybdenum(IV) oxide" ], "chemicalFormula": "Y2Mo2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.650231793937426, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 283.12496572881156, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.968447208522726, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016271235000004936, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36363636363636365, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y4Mo4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -179.76934181, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19679.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1968", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1968" }, { "name": "ICSD", "value": "56771" }, { "name": "ICSD", "value": "96196" }, { "name": "ICSD", "value": "56166" }, { "name": "ICSD", "value": "100204" }, { "name": "ICSD", "value": "160205" }, { "name": "ICSD", "value": "100205" }, { "name": "ICSD", "value": "151763" }, { "name": "ICSD", "value": "24693" }, { "name": "ICSD", "value": "154586" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1968" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum oxide - A-form", "Lanthanum oxide - A-form, HT", "Lanthanum oxide - A", "Lanthanum oxide", "Lanthanum oxide - alpha" ], "chemicalFormula": "La2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.516973613474154, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.01687100112787, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.8703797797500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024227712000000068, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.828900000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 199.0, 119.0, 79.0, -32.0, -0.0, 0.0 ], [ 119.0, 199.0, 79.0, 32.0, 0.0, 0.0 ], [ 79.0, 79.0, 132.0, 0.0, 0.0, 0.0 ], [ -32.0, 32.0, 0.0, 56.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 56.0, -32.0 ], [ 0.0, 0.0, 0.0, 0.0, -32.0, 40.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 13.8, -9.3, -2.7, 13.0, -0.0, -0.0 ], [ -9.3, 13.8, -2.7, -13.0, -0.0, -0.0 ], [ -2.7, -2.7, 10.8, -0.0, 0.0, 0.0 ], [ 13.0, -13.0, 0.0, 32.4, -0.0, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, 32.4, 26.0 ], [ -0.0, -0.0, 0.0, -0.0, 26.0, 46.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.65, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La2O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.90315718, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1968.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19680", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19680" }, { "name": "ICSD", "value": "27737" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19680" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium lanthanum bis(tungstate) - beta" ], "chemicalFormula": "RbLa(WO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.510406232105571, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 367.3099548059392, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.678702979791666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7897, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb2La2W4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.23537864, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19680.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19681", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19681" }, { "name": "ICSD", "value": "80640" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19681" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium barium manganate(V)" ], "chemicalFormula": "RbBaMnO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.500081481544776, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 504.3968263600016, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.228775322477044, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7602999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857143071428571, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Ba4Mn4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -171.6201584, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19681.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19682", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19682" }, { "name": "ICSD", "value": "16170" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19682" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium iron(III) bis(tungstate)" ], "chemicalFormula": "LiFe(WO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.778204995113396, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 273.62599954911843, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1771989300000008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4828, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4166667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Fe2W4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.69078084, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19682.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19683", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19683" }, { "name": "ICSD", "value": "37236" }, { "name": "ICSD", "value": "23421" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19683" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium bis(molybdate)", "Thorium dimolybdenum oxide - alpha" ], "chemicalFormula": "Th(MoO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.674056455715501, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1568.6134011074105, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7248167961363636, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7356, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Th8Mo16O64", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -687.3074655, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19683.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19684", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19684" }, { "name": "ICSD", "value": "415754" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19684" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentapotassium oxoferrate(III)" ], "chemicalFormula": "K5FeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6001835212010422, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1611.0387344556066, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6226955571250001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1249000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5000000124999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K40Fe8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -355.05915437, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19684.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19686", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19686" }, { "name": "ICSD", "value": "23857" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19686" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentairon(III) trisamarium oxide" ], "chemicalFormula": "Sm3Fe5O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.992114051213519, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1022.3512974306713, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6548682449999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004326890375004666, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8948999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2499997775, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm12Fe20O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -586.76270686, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19686.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19687", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19687" }, { "name": "ICSD", "value": "42700" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19687" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium lanthanum bis(molybdate) - alpha, HT" ], "chemicalFormula": "RbLa(MoO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.365780693037173, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 414.01336011726494, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6266011610416675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8742, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nnc", "name": "Space Group" }, { "scalars": 126, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb2La2Mo4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -171.87773691, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19687.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19688", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19688" }, { "name": "ICSD", "value": "79865" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19688" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium vanadate - I" ], "chemicalFormula": "VCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7049386666886517, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 299.27879711182726, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3466703920833325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012647644687504567, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2102000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4999999875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V4Cr4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -184.13712371, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19688.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19689", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19689" }, { "name": "ICSD", "value": "280967" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19689" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese ditellurate(IV) - beta" ], "chemicalFormula": "MnTe2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.011386809512059, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 517.0899404044716, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6959220173236638, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009831583515582665, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0429000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62500000625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4Te8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -193.98758396, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19689.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1969", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1969" }, { "name": "ICSD", "value": "18144" }, { "name": "ICSD", "value": "77752" }, { "name": "ICSD", "value": "57430" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1969" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium antimonide (1/2)" ], "chemicalFormula": "NbSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.04646683301048, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 138.85575113521588, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2682638399999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.133333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 210.0, 67.0, 48.0, 0.0, -21.0, 0.0 ], [ 67.0, 152.0, 47.0, 0.0, 10.0, 0.0 ], [ 48.0, 47.0, 195.0, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 78.0, 0.0, 19.0 ], [ -21.0, 10.0, -0.0, 0.0, 73.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.0, 0.0, 76.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.0, -2.5, -0.8, 0.0, 2.1, 0.0 ], [ -2.5, 8.2, -1.4, 0.0, -1.9, 0.0 ], [ -0.8, -1.4, 5.7, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.6, 0.0, -3.4 ], [ 2.1, -1.9, -0.0, 0.0, 14.6, 0.0 ], [ 0.0, 0.0, 0.0, -3.4, 0.0, 14.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb2Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.3389451, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1969.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19691", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19691" }, { "name": "ICSD", "value": "1177" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19691" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium niccolodiantimonate", "Elpasolite-(Ba,Ni,Sb)" ], "chemicalFormula": "Ba3NiSb2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.557926783519099, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 434.60571705540093, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3859590590833344, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01284908966666709, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7625000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13333334666666669, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba6Ni2Sb4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -183.06143241, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19691.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19692", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19692" }, { "name": "ICSD", "value": "92361" }, { "name": "ICSD", "value": "422975" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19692" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimanganese bis(vanadate(V))", "Trimanganese bis(vanadate(V)) - beta" ], "chemicalFormula": "Mn3V2O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.0278474230718615, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 325.4353580196066, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2986959940013776, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9247, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.15384625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn6V4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -201.95190909, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19692.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19693", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19693" }, { "name": "ICSD", "value": "4158" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19693" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium dizinc tris(molybdate)" ], "chemicalFormula": "K2Zn2(MoO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5332736084456817, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1294.9177836860636, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1141080549999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6458999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1447368421052632e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K8Zn8Mo12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -470.81180192, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19693.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19694", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19694" }, { "name": "ICSD", "value": "202748" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19694" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium antimony(V) tungstate" ], "chemicalFormula": "LiSbWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.309242412520738, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 430.094270613455, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.119581836388889, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03690847499999794, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1215, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Sb4W4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -236.46782716, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19694.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19695", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19695" }, { "name": "ICSD", "value": "28008" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19695" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium gallium bis(tungstate)" ], "chemicalFormula": "LiGa(WO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.987964536685781, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 272.0081112674766, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.235483460416667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021894344708336178, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4505999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Ga2W4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.69521022, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19695.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19696", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19696" }, { "name": "ICSD", "value": "39729" }, { "name": "ICSD", "value": "165102" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19696" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium magnesium divanadate" ], "chemicalFormula": "CaMgV2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.260476425108159, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1133.7350469870423, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8056926386363625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005367103977272691, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7162, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca8Mg8V16O56", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -631.03266305, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19696.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19697", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19697" }, { "name": "ICSD", "value": "200299" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19697" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium diantimony(V) nickel oxide" ], "chemicalFormula": "Ba3NiSb2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.413078132778977, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 444.42191614358205, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.398808148750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3423000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13333340000000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba6Ni2Sb4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -183.4469051, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19697.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19698", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19698" }, { "name": "ICSD", "value": "50009" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19698" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium trivanadate" ], "chemicalFormula": "RbV3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3550912591898863, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 362.5741316930084, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.384202574583334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0696, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2V6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -171.25790387, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19698.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19699", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19699" }, { "name": "ICSD", "value": "280885" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19699" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium vanado(V)tellurate(IV)" ], "chemicalFormula": "KVTeO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7774385980787377, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 523.357272807314, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0954547010937494, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3432999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4V4Te4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -198.26754221, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19699.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19700", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19700" }, { "name": "ICSD", "value": "4338" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19700" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel diytterbium diberyllodisilicate", "Gadolinite-(Ni,Yb)" ], "chemicalFormula": "Yb2Be2Si2NiO10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.033802643386005, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 351.6928217248819, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9390881004411766, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2056, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.823529411764706e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Yb4Be4Si4Ni2O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -234.55446617, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19700.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19702", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19702" }, { "name": "ICSD", "value": "82490" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19702" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dimanganese tritellurate(IV)", "Spiroffite" ], "chemicalFormula": "Mn2Te3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.78215542277573, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 431.03945525637204, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7510829734368174, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4645, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7692307846153846, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4Te6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -162.02845478, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19702.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19703", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19703" }, { "name": "ICSD", "value": "73892" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19703" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium chromate(IV)" ], "chemicalFormula": "Ba2CrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.214717927805905, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 497.58067011848254, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.736395787857142, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.891, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Cr4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -190.267493, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19703.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19704", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19704" }, { "name": "ICSD", "value": "250400" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19704" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dithallium dimagnesium tris(molybdate)" ], "chemicalFormula": "Mg2Tl2(MoO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.6775125523617085, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1330.826551614816, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.212827381578947, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8757, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg8Tl8Mo12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -491.02842478, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19704.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19705", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19705" }, { "name": "ICSD", "value": "90926" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19705" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium tetravanadate(IV)" ], "chemicalFormula": "SrV4O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.626444127481111, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 398.71918956076536, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.653315079017856, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019566183437531137, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4622, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857141678571428, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/n", "name": "Space Group" }, { "scalars": 85, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2V8O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -213.02503141, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19705.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19706", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19706" }, { "name": "ICSD", "value": "27518" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19706" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese diselenate(IV) - HT" ], "chemicalFormula": "MnSe2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.015551007430959, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 484.4139193189592, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5117850294721018, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4338, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62499996875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4Se8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -190.8718746, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19706.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19707", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19707" }, { "name": "ICSD", "value": "2886" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19707" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc divanadate - alpha" ], "chemicalFormula": "V2Zn2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.694538560848532, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 309.8532836602429, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.182408229886363, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5531, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V4Zn4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.94998856, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19707.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19709", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19709" }, { "name": "ICSD", "value": "94539" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19709" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nonacalcium manganese sodium heptakis(phosphate(V))" ], "chemicalFormula": "NaCa9Mn(PO4)7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0804495048448644, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1189.6233822439372, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.244311731826218, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3155, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10869565108695653, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3c", "name": "Space Group" }, { "scalars": 161, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na2Ca18Mn2P14O56", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -664.76984127, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19709.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1971", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1971" }, { "name": "ICSD", "value": "627946" }, { "name": "ICSD", "value": "102974" }, { "name": "ICSD", "value": "102975" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1971" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper holmium (1/1)" ], "chemicalFormula": "HoCu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.253541264418558, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 40.99985195350936, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2589921500000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho1Cu1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.19702591, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1971.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19710", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19710" }, { "name": "ICSD", "value": "22320" }, { "name": "ICSD", "value": "9233" }, { "name": "ICSD", "value": "80547" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19710" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Triterbium pentairon(III) oxide" ], "chemicalFormula": "Tb3Fe5O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.344517099994618, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 992.4668244932126, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6831657315, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008109842250000554, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8988, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.249999965, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb12Fe20O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -587.92892198, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19710.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19712", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19712" }, { "name": "ICSD", "value": "107101" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19712" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium silver lead (1/1/1)" ], "chemicalFormula": "PrAgPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.270326287763485, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 163.3525341951536, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.470133676666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.833333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr2Ag2Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.44138292, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19712.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19713", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19713" }, { "name": "ICSD", "value": "15908" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19713" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Scandium Indium (3/1)" ], "chemicalFormula": "Sc3In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.44302651834581, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 186.635340092859, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30473965249999946, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.371334325, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 113.0, 41.0, 36.0, 0.0, 0.0, 0.0 ], [ 41.0, 113.0, 36.0, 0.0, 0.0, 0.0 ], [ 36.0, 36.0, 120.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 42.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 42.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 36.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.8, -3.2, -2.3, 0.0, 0.0, -0.0 ], [ -3.2, 10.8, -2.3, 0.0, 0.0, -0.0 ], [ -2.3, -2.3, 9.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 23.8, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 27.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc6In2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.86399484, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19713.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19714", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19714" }, { "name": "ICSD", "value": "85936" }, { "name": "ICSD", "value": "419793" }, { "name": "ICSD", "value": "85911" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19714" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium ruthenium germanide (1/1/1)" ], "chemicalFormula": "GdGeRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.520233447436413, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.90692652800337, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6917830674999988, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3998593666666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd4Ge4Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.25847223, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19714.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19715", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19715" }, { "name": "ICSD", "value": "652481" }, { "name": "ICSD", "value": "31647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19715" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium silicide (1/1)" ], "chemicalFormula": "USi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.314982834506987, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 156.2152914262749, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20738442375000155, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10157169874999994, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9231691375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.53789453, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19715.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19716", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19716" }, { "name": "ICSD", "value": "98497" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19716" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium nitride indide (3/1/1)" ], "chemicalFormula": "Sm3InN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.906151652770489, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 121.79810951177348, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0013303764760004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20399999999999974, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3999999999999998e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm3In1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.8349978, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19716.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19717", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19717" }, { "name": "ICSD", "value": "182660" }, { "name": "ICSD", "value": "648581" }, { "name": "ICSD", "value": "182662" }, { "name": "ICSD", "value": "648583" }, { "name": "ICSD", "value": "648584" }, { "name": "ICSD", "value": "648585" }, { "name": "ICSD", "value": "648586" }, { "name": "ICSD", "value": "648587" }, { "name": "ICSD", "value": "648588" }, { "name": "ICSD", "value": "648589" }, { "name": "ICSD", "value": "648590" }, { "name": "ICSD", "value": "648591" }, { "name": "ICSD", "value": "648592" }, { "name": "ICSD", "value": "648593" }, { "name": "ICSD", "value": "604178" }, { "name": "ICSD", "value": "648595" }, { "name": "ICSD", "value": "648596" }, { "name": "ICSD", "value": "648597" }, { "name": "ICSD", "value": "38295" }, { "name": "ICSD", "value": "648600" }, { "name": "ICSD", "value": "648603" }, { "name": "ICSD", "value": "648605" }, { "name": "ICSD", "value": "648606" }, { "name": "ICSD", "value": "648607" }, { "name": "ICSD", "value": "648608" }, { "name": "ICSD", "value": "648612" }, { "name": "ICSD", "value": "648613" }, { "name": "ICSD", "value": "648614" }, { "name": "ICSD", "value": "648615" }, { "name": "ICSD", "value": "648616" }, { "name": "ICSD", "value": "648617" }, { "name": "ICSD", "value": "600843" }, { "name": "ICSD", "value": "600522" }, { "name": "ICSD", "value": "602956" }, { "name": "ICSD", "value": "96506" }, { "name": "ICSD", "value": "648599" }, { "name": "ICSD", "value": "182661" }, { "name": "ICSD", "value": "648594" }, { "name": "ICSD", "value": "153711" }, { "name": "ICSD", "value": "96500" }, { "name": "ICSD", "value": "96504" }, { "name": "ICSD", "value": "96505" }, { "name": "ICSD", "value": "63098" }, { "name": "ICSD", "value": "63099" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19717" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead telluride", "Altaite", "Lead telluride (1/1)", "Lead telluride - cubic (normal pressure)" ], "chemicalFormula": "TePb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.854950499090787, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.77682167636208, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.41397144500000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8071999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 108.0, 6.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 108.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 6.0, 108.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.3, -0.5, -0.5, 0.0, 0.0, 0.0 ], [ -0.5, 9.3, -0.5, 0.0, 0.0, 0.0 ], [ -0.5, -0.5, 9.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 71.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 71.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 71.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Te1Pb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.67050139, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19717.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19718", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19718" }, { "name": "ICSD", "value": "611719" }, { "name": "ICSD", "value": "160861" }, { "name": "ICSD", "value": "58421" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19718" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium gold indium (1/1/1)", "Gold cerium indium (1/1/1)" ], "chemicalFormula": "CeInAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.103635024344243, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 222.8104483500727, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6233413988888883, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3015250888888889, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce3In3Au3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.41834178, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19718.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19719", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19719" }, { "name": "ICSD", "value": "76225" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19719" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese diytterbium selenide" ], "chemicalFormula": "Yb2MnSe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.3032430096903935, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 377.70102873217286, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0829012736791874, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2450140092857147, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42823475, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Mn2Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.50988862, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19719.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19721", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19721" }, { "name": "ICSD", "value": "20408" }, { "name": "ICSD", "value": "109305" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19721" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium niobate", "Fergusonite-(Gd)", "Dysprosium niobate", "Fergusonite-(Dy)" ], "chemicalFormula": "GdNbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.643215625554813, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 157.05192797606605, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.5445069016666673, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1849000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1630097333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2Nb2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -124.8313604, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19721.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19722", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19722" }, { "name": "ICSD", "value": "56600" }, { "name": "ICSD", "value": "42489" }, { "name": "ICSD", "value": "628379" }, { "name": "ICSD", "value": "415454" }, { "name": "ICSD", "value": "56601" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19722" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Unnamed_Chalcopyrite", "Dicopper(I) manganese tetrathiostannate", "Dicopper manganese tetrathiostannate" ], "chemicalFormula": "MnCu2SnS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.324174893662456, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 164.74154939415337, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7403965259536642, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6140669125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.23537, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.23537, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.18835 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.126842, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Mn1Cu2Sn1S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.14738663, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19722.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19723", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19723" }, { "name": "ICSD", "value": "95672" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19723" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold indium oxide" ], "chemicalFormula": "InAuO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.249928985813579, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.4313615796466, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3465481643749992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01763832098958318, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In2Au2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.69691133, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19723.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19724", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19724" }, { "name": "ICSD", "value": "53266" }, { "name": "ICSD", "value": "86003" }, { "name": "ICSD", "value": "86004" }, { "name": "ICSD", "value": "86006" }, { "name": "ICSD", "value": "86007" }, { "name": "ICSD", "value": "627678" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19724" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper germanide (3/1)" ], "chemicalFormula": "Cu3Ge", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.550044712705487, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 102.26458006550011, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.008712188749999683, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 182.0, 90.0, 95.0, 0.0, 0.0, 0.0 ], [ 90.0, 179.0, 96.0, 0.0, 0.0, 0.0 ], [ 95.0, 96.0, 185.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 45.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 38.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 42.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.4, -2.7, -2.9, 0.0, 0.0, 0.0 ], [ -2.7, 8.6, -3.1, 0.0, 0.0, 0.0 ], [ -2.9, -3.1, 8.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 23.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 123.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 123.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 123.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cu6Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.90806402, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19724.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19725", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19725" }, { "name": "ICSD", "value": "53466" }, { "name": "ICSD", "value": "632038" }, { "name": "ICSD", "value": "85902" }, { "name": "ICSD", "value": "85903" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19725" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron hafnium germanide (6/1/6)", "Hafnium iron germanide (1/6/6)" ], "chemicalFormula": "Hf(FeGe)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.791405733174612, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.3246381120115, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23309768423076951, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8441470076923078, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hf1Fe6Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.48699662, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19725.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19726", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19726" }, { "name": "ICSD", "value": "44421" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19726" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium scandium boride (1/3/1)" ], "chemicalFormula": "Sc3InB", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.195806929033698, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.09458376843911, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.40515318733333316, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08437666950000011, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12190000000000012, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 161.0, 38.0, 38.0, 0.0, 0.0, 0.0 ], [ 38.0, 161.0, 38.0, 0.0, 0.0, 0.0 ], [ 38.0, 38.0, 161.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 50.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 50.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 50.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.8, -1.3, -1.3, 0.0, 0.0, 0.0 ], [ -1.3, 6.8, -1.3, 0.0, 0.0, 0.0 ], [ -1.3, -1.3, 6.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 20.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc3In1B1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.41733134, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19726.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19727", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19727" }, { "name": "ICSD", "value": "410915" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19727" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead cyanamide" ], "chemicalFormula": "PbCN2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.030043660841876, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 272.31991232506675, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07748537212750062, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7030999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb4C4N8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -116.56201126, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19727.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19728", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19728" }, { "name": "ICSD", "value": "32562" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19728" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium rhodium silicide (1/1/1)" ], "chemicalFormula": "YSiRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.663212639267223, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 219.2019362422481, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0585666108333338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 215.0, 90.0, 71.0, 0.0, 0.0, 0.0 ], [ 90.0, 158.0, 106.0, 0.0, 0.0, 0.0 ], [ 71.0, 106.0, 212.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 85.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 74.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 59.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.1, -3.2, -0.5, 0.0, 0.0, 0.0 ], [ -3.2, 11.2, -4.6, 0.0, 0.0, 0.0 ], [ -0.5, -4.6, 7.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 123.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.57, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y4Si4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.67421105, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19728.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19729", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19729" }, { "name": "ICSD", "value": "43870" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19729" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium gold arsenide (1/1/1)" ], "chemicalFormula": "EuAsAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.691225256243166, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 145.2495437398612, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.919148598333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04800000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3298602, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2As2Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.00263217, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19729.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1973", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1973" }, { "name": "ICSD", "value": "634755" }, { "name": "ICSD", "value": "634760" }, { "name": "ICSD", "value": "634765" }, { "name": "ICSD", "value": "634766" }, { "name": "ICSD", "value": "103833" }, { "name": "ICSD", "value": "103834" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1973" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gallium niobium (3/1)" ], "chemicalFormula": "NbGa3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.758690587657317, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.65110573733061, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3009328037500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 237.0, 94.0, 49.0, 0.0, 0.0, 0.0 ], [ 94.0, 237.0, 49.0, 0.0, 0.0, 0.0 ], [ 49.0, 49.0, 245.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 76.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 76.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 114.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.1, -1.9, -0.6, 0.0, 0.0, 0.0 ], [ -1.9, 5.1, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, -0.6, 4.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 122.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 122.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 123.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb1Ga3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.41224151, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1973.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19731", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19731" }, { "name": "ICSD", "value": "412401" }, { "name": "ICSD", "value": "657925" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19731" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium palladium magnesium (1/1/1)", "Cerium magnesium palladium (1/1/1)" ], "chemicalFormula": "CeMgPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.563331020174456, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.5703211616805, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5671093327777778, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3052333222222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce3Mg3Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.22388883, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19731.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19732", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19732" }, { "name": "ICSD", "value": "2381" }, { "name": "ICSD", "value": "56253" }, { "name": "ICSD", "value": "56254" }, { "name": "ICSD", "value": "8285" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19732" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium lead copper hexakis(nitrate(III))", "Dicesium lead copper hexakis(nitrate(III)) - alpha, HT", "Dicesium lead copper hexakis(nitrate(III)) - beta" ], "chemicalFormula": "Cs2CuPb(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9497152406537253, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 341.628973193575, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1161245322400013, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06718124100298706, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.047957795454545454, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm3", "name": "Space Group" }, { "scalars": 202, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Cs2Cu1Pb1N6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.57861342, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19732.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19733", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19733" }, { "name": "ICSD", "value": "102186" }, { "name": "ICSD", "value": "621356" }, { "name": "ICSD", "value": "621365" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19733" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium indium (2/1)" ], "chemicalFormula": "Ce2In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.5285964339786275, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 174.26778191492906, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2312167116666662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0033954366666675284, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8970357999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce4In2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.59163589, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19733.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19734", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19734" }, { "name": "ICSD", "value": "15106" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19734" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium hexafluoroplumbate" ], "chemicalFormula": "MgPbF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.906532987454538, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 116.92749077112495, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8856723252675005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0406, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.005376425, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg1Pb1F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.90241781, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19734.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19735", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19735" }, { "name": "ICSD", "value": "81152" }, { "name": "ICSD", "value": "173892" }, { "name": "ICSD", "value": "173894" }, { "name": "ICSD", "value": "41643" }, { "name": "ICSD", "value": "56528" }, { "name": "ICSD", "value": "73909" }, { "name": "ICSD", "value": "73910" }, { "name": "ICSD", "value": "73911" }, { "name": "ICSD", "value": "73912" }, { "name": "ICSD", "value": "73913" }, { "name": "ICSD", "value": "19003" }, { "name": "ICSD", "value": "67836" }, { "name": "ICSD", "value": "68381" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19735" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dilanthanum cuprate", "Dilanthanum copper tetraoxide", "Dilanthanum copper oxide" ], "chemicalFormula": "La2CuO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.043173047628615, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 95.5687139762499, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.989512422857142, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06519954976191489, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.1428571428571433e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 261.0, 66.0, 100.0, -0.0, 0.0, 0.0 ], [ 66.0, 261.0, 100.0, 0.0, 0.0, 0.0 ], [ 100.0, 100.0, 247.0, -0.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 35.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 35.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 48.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.6, -0.5, -1.7, 0.0, 0.0, 0.0 ], [ -0.5, 4.6, -1.7, -0.0, 0.0, 0.0 ], [ -1.7, -1.7, 5.4, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 28.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.5, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 20.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 144.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 144.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 144.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.85, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La2Cu1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.80989551, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19735.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19736", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19736" }, { "name": "ICSD", "value": "631697" }, { "name": "ICSD", "value": "53447" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19736" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium telluride (1/1) - HP", "Europium telluride (1/1)" ], "chemicalFormula": "EuTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.257941421763604, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 63.96123582899373, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4509625675000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2326771050000005, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.50001815, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu1Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.35591552, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19736.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19737", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19737" }, { "name": "ICSD", "value": "641449" }, { "name": "ICSD", "value": "85849" }, { "name": "ICSD", "value": "75046" }, { "name": "ICSD", "value": "75047" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19737" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum manganese silicide (1/1/1)" ], "chemicalFormula": "LaMnSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.924914091207163, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.39733688412313, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5024204046264357, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002008571206896903, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6160487333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Mn2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.03550023, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19737.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19738", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19738" }, { "name": "ICSD", "value": "88062" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19738" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium manganese silicide (1/1/1)" ], "chemicalFormula": "ErMnSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.834438501351554, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.19333441585448, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5297806004597696, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.035325274088670255, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7685478083333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Mn4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.97485736, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19738.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19739", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19739" }, { "name": "ICSD", "value": "632112" }, { "name": "ICSD", "value": "632113" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19739" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium iron germanide (1/6/6)" ], "chemicalFormula": "Sc(FeGe)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.53933461759641, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.69451813840215, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2776252746153854, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015500000000000291, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8469016307692308, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc1Fe6Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.44227274, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19739.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1974", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1974" }, { "name": "ICSD", "value": "417745" }, { "name": "ICSD", "value": "24682" }, { "name": "ICSD", "value": "612719" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1974" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium boride (1/4)", "Cerium tetraboride" ], "chemicalFormula": "CeB4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.808045431314801, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 209.6928615006608, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.626982375833333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce4B16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -143.15728325, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1974.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19740", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19740" }, { "name": "ICSD", "value": "59504" }, { "name": "ICSD", "value": "415509" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19740" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium platinum indide", "Indium platinum yttrium (1/1/1)" ], "chemicalFormula": "YInPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.982038900169602, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.02826372898969, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0084757555555552, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9444444444444444e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 146.0, 81.0, 87.0, 0.0, 0.0, 0.0 ], [ 81.0, 146.0, 87.0, 0.0, 0.0, 0.0 ], [ 87.0, 87.0, 114.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 48.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 48.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 33.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.9, -2.4, -8.0, 0.0, 0.0, -0.0 ], [ -2.4, 12.9, -8.0, 0.0, 0.0, -0.0 ], [ -8.0, -8.0, 21.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.7, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 20.7, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 30.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.73, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y3In3Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.81020462, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19740.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19741", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19741" }, { "name": "ICSD", "value": "20397" }, { "name": "ICSD", "value": "617365" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19741" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium nickel carbide (1/1/2)" ], "chemicalFormula": "CeNiC2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.083700037784832, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 52.23530276887287, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22715465187499984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008953379826388108, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.145317375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Amm2", "name": "Space Group" }, { "scalars": 38, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Ni1C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.07700452, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19741.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19743", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19743" }, { "name": "ICSD", "value": "161874" }, { "name": "ICSD", "value": "59908" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19743" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum iron trigermanide", "Lanthanum iron germanide (1/1/3)" ], "chemicalFormula": "LaFeGe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.178632534641914, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 95.45764791212356, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5340130024999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.488e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4mm", "name": "Space Group" }, { "scalars": 107, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1Fe1Ge3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.92510504, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19743.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19744", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19744" }, { "name": "ICSD", "value": "659843" }, { "name": "ICSD", "value": "57396" }, { "name": "ICSD", "value": "10021" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19744" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium antimonide (1/1) - HP", "Indium antimonide", "Indium antimonide - IV, HP (gamma 1)" ], "chemicalFormula": "InSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.693282580933157, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.69272245750135, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.062229740000000255, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19292528500000028, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.725e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmm2", "name": "Space Group" }, { "scalars": 25, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.72143279, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19744.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19745", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19745" }, { "name": "ICSD", "value": "414478" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19745" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium iridium indium" ], "chemicalFormula": "GdInIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.66719593679605, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 198.23871574103367, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6848071649999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3729407333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd3In3Ir3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.22661626, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19745.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19746", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19746" }, { "name": "ICSD", "value": "74698" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19746" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead niobium(II) sulfide" ], "chemicalFormula": "NbPbS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.755713065948116, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.05694914212955, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2143124532812504, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 142.0, 44.0, 22.0, 0.0, 0.0, 0.0 ], [ 44.0, 142.0, 22.0, 0.0, 0.0, 0.0 ], [ 22.0, 22.0, 163.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 49.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.9, -2.3, -0.8, 0.0, 0.0, -0.0 ], [ -2.3, 7.9, -0.8, 0.0, 0.0, -0.0 ], [ -0.8, -0.8, 6.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 131.6, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 131.6, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 20.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 6.69, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb2Pb2S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.20450425, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19746.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19747", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19747" }, { "name": "ICSD", "value": "108892" }, { "name": "ICSD", "value": "402453" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19747" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel lead selenide (3/2/2)" ], "chemicalFormula": "Ni3(PbSe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.207453481307569, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 134.9719184687859, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.24510785102678564, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08032848571428541, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni3Pb2Se2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.42644909, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19747.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19749", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19749" }, { "name": "ICSD", "value": "77039" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19749" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripraseodymium indium monocarbide" ], "chemicalFormula": "Pr3InC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.602214717296695, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 198.28538214331633, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.55080098225, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8148282703333343, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0029265800000000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr3In1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.52826712, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19749.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1975", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1975" }, { "name": "ICSD", "value": "169224" }, { "name": "ICSD", "value": "169209" }, { "name": "ICSD", "value": "644802" }, { "name": "ICSD", "value": "76475" }, { "name": "ICSD", "value": "57149" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1975" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium nitride", "Thulium nitride (1/1)" ], "chemicalFormula": "TmN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.902960420325948, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 27.862203437135516, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.012064338690001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15669999999999984, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.45656217, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1975.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19750", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19750" }, { "name": "ICSD", "value": "202171" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19750" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium platinum digadolinium oxide" ], "chemicalFormula": "BaGd2PtO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.048760703675866, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 266.78990980409645, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0232251562499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017302092129630964, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1917999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5494018388888888, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Gd4Pt2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.11237524, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19750.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19751", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19751" }, { "name": "ICSD", "value": "109160" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19751" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium dibarium niobium oxide" ], "chemicalFormula": "YbBa2NbO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.702818578355221, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 157.7088381277165, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.17472042175, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00938712499999994, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10542370000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Yb1Nb1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.6448932, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19751.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19753", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19753" }, { "name": "ICSD", "value": "636178" }, { "name": "ICSD", "value": "106828" }, { "name": "ICSD", "value": "57317" }, { "name": "ICSD", "value": "602061" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19753" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palldium gadolinium silicide (2/1/2)", "Gadolinium palladium silicide (1/2/2)", "Gadolinium palladium silicon (1/2/2)" ], "chemicalFormula": "Gd(SiPd)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.09126549535376, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 87.47988573738357, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9404479870000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016300000000000203, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.40861212, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Si2Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.99811286, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19753.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19754", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19754" }, { "name": "ICSD", "value": "61690" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19754" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium cobalt carbide" ], "chemicalFormula": "TmCoC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.17272164860833, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.85032532490686, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3486085862499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10273561666666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mmc", "name": "Space Group" }, { "scalars": 131, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm2Co2C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.72266242, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19754.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19755", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19755" }, { "name": "ICSD", "value": "31342" }, { "name": "ICSD", "value": "60015" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19755" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium titanium sulfide (0.33/1/2)" ], "chemicalFormula": "Li(TiS2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.603146548117836, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 218.75523437898846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7422123964375005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.707e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li1Ti3S6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.81190627, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19755.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19756", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19756" }, { "name": "ICSD", "value": "150154" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19756" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium rhodium boride carbide (1/2/2/1)" ], "chemicalFormula": "GdB2Rh2C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.704287065100305, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.67826332459164, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5916038811805547, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005799999999999805, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1565213333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Gd1B2Rh2C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.93031814, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19756.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19758", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19758" }, { "name": "ICSD", "value": "77236" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19758" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead samarium carbide (1/3/1)" ], "chemicalFormula": "Sm3PbC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.681599834221233, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 195.90323644940366, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5781903862499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.730277415499999, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.01114684, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm3Pb1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.18897606, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19758.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1976", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1976" }, { "name": "ICSD", "value": "619273" }, { "name": "ICSD", "value": "619282" }, { "name": "ICSD", "value": "58892" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1976" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium gallium (1/4)" ], "chemicalFormula": "CaGa4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.1006684080900735, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.84170411691203, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36376181400000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.6e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca1Ga4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.94082708, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1976.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19761", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19761" }, { "name": "ICSD", "value": "57072" }, { "name": "ICSD", "value": "636796" }, { "name": "ICSD", "value": "636807" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19761" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Germanium lanthanum (2/1)", "Lanthanum germanide (1/2)" ], "chemicalFormula": "LaGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.447201137490541, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.3894250091155, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6897154674999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003426658611110689, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010899999999999466, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 89.0, 48.0, 55.0, 0.0, 0.0, 0.0 ], [ 48.0, 89.0, 55.0, 0.0, 0.0, 0.0 ], [ 55.0, 55.0, 92.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 41.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 19.3, -5.3, -8.4, 0.0, 0.0, 0.0 ], [ -5.3, 19.3, -8.4, 0.0, 0.0, 0.0 ], [ -8.4, -8.4, 20.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 65.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 65.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.75, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.48082215, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19761.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19762", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19762" }, { "name": "ICSD", "value": "105637" }, { "name": "ICSD", "value": "105638" }, { "name": "ICSD", "value": "648649" }, { "name": "ICSD", "value": "648650" }, { "name": "ICSD", "value": "648651" }, { "name": "ICSD", "value": "648645" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19762" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead uranium (3/1)" ], "chemicalFormula": "UPb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.596373624720455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 113.32208024303381, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15382533624999972, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15382533624999972, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.68573685, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.77946706, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19762.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19763", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19763" }, { "name": "ICSD", "value": "409869" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19763" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium platinum trigermanium" ], "chemicalFormula": "EuGe3Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.105111405389499, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.03568087747038, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6610679860000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3812554799999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4mm", "name": "Space Group" }, { "scalars": 107, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1Ge3Pt1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.53999703, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19763.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19764", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19764" }, { "name": "ICSD", "value": "59488" }, { "name": "ICSD", "value": "640265" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19764" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium praseodymium (1/3)" ], "chemicalFormula": "Pr3In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.0059649342596035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.40681369120306, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.28264858000000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr3In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.18739277, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19764.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19765", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19765" }, { "name": "ICSD", "value": "25652" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19765" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Mercury diindium telluride" ], "chemicalFormula": "In2HgTe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.971592048344967, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 261.5627575459447, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30414673428571454, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5270999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 29.0, 13.0, 16.0, 0.0, 0.0, -0.0 ], [ 13.0, 29.0, 16.0, 0.0, -0.0, 0.0 ], [ 16.0, 16.0, 33.0, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 16.0, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, 0.0, 16.0, -0.0 ], [ -0.0, 0.0, 0.0, -0.0, -0.0, 17.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 50.9, -14.6, -17.2, -0.0, -0.0, 0.2 ], [ -14.6, 50.9, -17.2, -0.0, 0.0, -0.2 ], [ -17.2, -17.2, 46.6, 0.0, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, 60.8, -0.0, 0.0 ], [ -0.0, 0.0, -0.0, -0.0, 60.8, 0.0 ], [ 0.2, -0.2, -0.0, 0.0, 0.0, 59.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.79, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 0.85714, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.100455, -0.005515, 0.0 ], [ 0.0, 0.0, 0.0, 0.005515, -0.100455, 0.0 ], [ -0.027065, 0.027065, 0.0, 0.0, 0.0, -0.14913 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.068256, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "In2Hg1Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.44550349, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19765.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19766", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19766" }, { "name": "ICSD", "value": "416969" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19766" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium palladium tin (1/1/1)" ], "chemicalFormula": "CeSnPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.65332327133917, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 210.26784036199697, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8250078166666657, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014360685833333164, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3138609333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce3Sn3Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.79288637, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19766.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19767", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19767" }, { "name": "ICSD", "value": "88272" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19767" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium cobalt silicide (1/1/1)" ], "chemicalFormula": "DyCoSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.314009242245557, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.3432975557862, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7247225041666662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4Co4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.23510099, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19767.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19768", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19768" }, { "name": "ICSD", "value": "601484" }, { "name": "ICSD", "value": "44030" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19768" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel rhodium arsenide (1/1/1)" ], "chemicalFormula": "NiAsRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.104115902726242, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.27998590105175, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.043010269999999906, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32412757401234504, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3333333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni2As2Rh2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.82697795, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19768.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19769", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19769" }, { "name": "ICSD", "value": "98498" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19769" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium nitride indide (3/1/1)" ], "chemicalFormula": "Tb3InN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.823209412929652, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 113.9748099470626, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.074055530476, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19430000000000014, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb3In1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.92422762, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19769.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1977", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1977" }, { "name": "ICSD", "value": "645993" }, { "name": "ICSD", "value": "657378" }, { "name": "ICSD", "value": "105291" }, { "name": "ICSD", "value": "105290" }, { "name": "ICSD", "value": "603470" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1977" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium tin (1/3)" ], "chemicalFormula": "NdSn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.592049388826173, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.44175128806395, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4881843312499994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd1Sn3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.74819449, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1977.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19771", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19771" }, { "name": "ICSD", "value": "52946" }, { "name": "ICSD", "value": "622667" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19771" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt dysprosium germanide (2/1/2)" ], "chemicalFormula": "Dy(CoGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.882515596966714, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 79.57232266718573, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.611290984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy1Co2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.12125914, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19771.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19773", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19773" }, { "name": "ICSD", "value": "107425" }, { "name": "ICSD", "value": "107426" }, { "name": "ICSD", "value": "110147" }, { "name": "ICSD", "value": "103718" }, { "name": "ICSD", "value": "103719" }, { "name": "ICSD", "value": "601387" }, { "name": "ICSD", "value": "634220" }, { "name": "ICSD", "value": "634221" }, { "name": "ICSD", "value": "601806" }, { "name": "ICSD", "value": "634223" }, { "name": "ICSD", "value": "658033" }, { "name": "ICSD", "value": "634222" }, { "name": "ICSD", "value": "634204" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19773" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium gallide (1/2)", "Gallium gadolinium (2/1)", "Gadolinium gallide (1/2) - HP", "Gadolinium gallium (1/2)" ], "chemicalFormula": "GdGa2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.53644608489868, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 65.37235855667103, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6472452083333332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3774169, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd1Ga2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.10305982, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19773.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19774", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19774" }, { "name": "ICSD", "value": "78988" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19774" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Europium dicadmium diantimonide" ], "chemicalFormula": "Eu(CdSb)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.794294009636731, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 151.60401573273973, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5009563749999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.39689042, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 73.0, 26.0, 23.0, -4.0, -0.0, 0.0 ], [ 26.0, 73.0, 23.0, 4.0, 0.0, 0.0 ], [ 23.0, 23.0, 57.0, 0.0, 0.0, 0.0 ], [ -4.0, 4.0, 0.0, 16.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 16.0, -4.0 ], [ 0.0, 0.0, 0.0, 0.0, -4.0, 23.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.4, -4.9, -5.1, 5.1, 0.0, -0.0 ], [ -4.9, 17.4, -5.1, -5.1, -0.0, -0.0 ], [ -5.1, -5.1, 21.7, 0.0, -0.0, 0.0 ], [ 5.1, -5.1, 0.0, 63.1, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, 63.1, 10.1 ], [ -0.0, -0.0, 0.0, -0.0, 10.1, 44.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Eu1Cd2Sb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.89372051, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19774.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19777", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19777" }, { "name": "ICSD", "value": "56401" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19777" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium indium carbide (3/1/1)" ], "chemicalFormula": "Yb3InC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.26341987475689, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 129.80375844098197, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0012469542499999875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27728195333333394, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12213331999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb3In1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.5267329, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19777.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19778", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19778" }, { "name": "ICSD", "value": "76397" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19778" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium lead nitride (3/1/1)" ], "chemicalFormula": "Nd3PbN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.291531159334843, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.2110565670588, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2654196705240004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9835037396666673, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0017457199999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd3Pb1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.62579983, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19778.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19782", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19782" }, { "name": "ICSD", "value": "162736" }, { "name": "ICSD", "value": "628137" }, { "name": "ICSD", "value": "260991" }, { "name": "ICSD", "value": "162735" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19782" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper indium terbium (1/1/1)", "Terbium copper indium (1/1/1)" ], "chemicalFormula": "TbInCu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.758356140581938, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 191.84493676341097, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.42709280111111053, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb3In3Cu3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.18487542, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19782.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19783", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19783" }, { "name": "ICSD", "value": "104473" }, { "name": "ICSD", "value": "605251" }, { "name": "ICSD", "value": "605257" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19783" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver gadolinium (2/1)" ], "chemicalFormula": "GdAg2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.328149427424949, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 66.39671019663858, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.29261297499999966, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0002999999999997449, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3882074333333336, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd1Ag2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.64097445, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19783.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19784", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19784" }, { "name": "ICSD", "value": "1458" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19784" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diindium disilicate - HP" ], "chemicalFormula": "In2Si2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.073289619500407, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.53187273065285, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5815803635227286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13152848420454522, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8171, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In4Si4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.64781558, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19784.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19786", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19786" }, { "name": "ICSD", "value": "90313" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19786" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium cobalt arsenide (1/1/2)" ], "chemicalFormula": "UCoAs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.44331098320214, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 142.08857712945021, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5708319374999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1031573125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Co2As4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.00775544, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19786.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19787", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19787" }, { "name": "ICSD", "value": "77144" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19787" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium diruthenium(III) germanide" ], "chemicalFormula": "Sr(GeRu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.353839906981066, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 98.23450895443867, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.503759076, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001700000000000479, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr1Ge2Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.98195937, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19787.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19788", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19788" }, { "name": "ICSD", "value": "91969" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19788" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium ruthenium germanide (2/1/2)" ], "chemicalFormula": "Tb2Ge2Ru", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.887175131290707, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 210.83802395359794, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7993116986666671, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Ge4Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.52437007, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19788.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19789", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19789" }, { "name": "ICSD", "value": "44449" }, { "name": "ICSD", "value": "614787" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19789" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese tungsten boride (1/2/2)" ], "chemicalFormula": "Mn(BW)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.758270547722214, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 107.23410074406767, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4115331809425271, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42027914, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2B4W4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.98456884, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19789.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1979", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1979" }, { "name": "ICSD", "value": "600377" }, { "name": "ICSD", "value": "104434" }, { "name": "ICSD", "value": "104435" }, { "name": "ICSD", "value": "639564" }, { "name": "ICSD", "value": "659826" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1979" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium palladium (1/3)" ], "chemicalFormula": "HoPd3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.50642605057708, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.87546506598555, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9101453674999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho1Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.73902278, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1979.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19790", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19790" }, { "name": "ICSD", "value": "171656" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19790" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium dioxygenyl tetrafluoride" ], "chemicalFormula": "Rh(OF3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.966225120702535, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 139.3351319083557, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4639064299599995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11111180000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rh1O2F6", "name": "Full Formula" }, { "scalars": "superoxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.51418593, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19790.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19791", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19791" }, { "name": "ICSD", "value": "52761" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19791" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium ruthenium germanide (1/2/2)" ], "chemicalFormula": "Ca(GeRu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.955346858653111, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.51235400419151, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5198998839999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0030999999999998806, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca1Ge2Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.37740675, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19791.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19792", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19792" }, { "name": "ICSD", "value": "87172" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19792" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium iron silicide (1/4/2)" ], "chemicalFormula": "Zr(Fe2Si)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.903404223470559, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 178.37179991301454, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5009037950000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5217275642857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr2Fe8Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.50021155, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19792.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19794", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19794" }, { "name": "ICSD", "value": "95081" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19794" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium tin phosphide (1/1/1)" ], "chemicalFormula": "EuSnP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.290572315140837, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 159.25350640288457, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8134470110317468, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.033199999999999896, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2516966166666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2Sn2P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.3333263, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19794.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19795", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19795" }, { "name": "ICSD", "value": "81339" }, { "name": "ICSD", "value": "660105" }, { "name": "ICSD", "value": "81338" }, { "name": "ICSD", "value": "15931" }, { "name": "ICSD", "value": "81340" }, { "name": "ICSD", "value": "81341" }, { "name": "ICSD", "value": "81342" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19795" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium(II) sulfide", "Indium sulfide", "Indium sulfide (1/1)" ], "chemicalFormula": "InS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.757227686828997, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.08157640511976, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8429940070312507, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3508000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 14.0, 23.0, 10.0, 0.0, 0.0, 0.0 ], [ 23.0, 92.0, 6.0, 0.0, 0.0, 0.0 ], [ 10.0, 6.0, 62.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 138.1, -32.4, -19.1, 0.0, 0.0, 0.0 ], [ -32.4, 18.5, 3.4, -0.0, -0.0, -0.0 ], [ -19.1, 3.4, 18.8, -0.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 66.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 74.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 41.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 5.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In4S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.48787696, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19795.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19796", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19796" }, { "name": "ICSD", "value": "83896" }, { "name": "ICSD", "value": "90404" }, { "name": "ICSD", "value": "202750" }, { "name": "ICSD", "value": "78023" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19796" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium niobium oxide (2/5/9)", "Dibarium pentaniobium nonaoxide", "Dibarium nonaoxopentaniobate" ], "chemicalFormula": "Ba2Nb5O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.6088879332069865, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 221.90656118548966, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8864974994531245, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0080336625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Nb5O9", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.71680641, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19796.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19797", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19797" }, { "name": "ICSD", "value": "97805" }, { "name": "ICSD", "value": "97806" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19797" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium manganese germanide (1/1/1)" ], "chemicalFormula": "YMnGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.177401374884117, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.77097381351288, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5004312746264373, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09550411204022957, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.943418075, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y4Mn4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.00650079, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19797.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19798", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19798" }, { "name": "ICSD", "value": "106432" }, { "name": "ICSD", "value": "401561" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19798" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium platinum germanide (1/1/1)", "Europium germanium platinum (1/1/1)" ], "chemicalFormula": "EuGePt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.743661888434698, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 286.09706151805113, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9163124741666652, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06050000000000022, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.317633575, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu4Ge4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.95240845, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19798.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19799", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19799" }, { "name": "ICSD", "value": "25521" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19799" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium hexafluoroplumbate" ], "chemicalFormula": "BaPbF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.700245692671132, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.57073740119571, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0549235371425003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0263999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba1Pb1F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.58963037, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19799.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1980", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1980" }, { "name": "ICSD", "value": "105465" }, { "name": "ICSD", "value": "105466" }, { "name": "ICSD", "value": "647118" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1980" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel ytterbium (2/1)" ], "chemicalFormula": "YbNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.314955845703755, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 85.2438156503451, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4479336716666668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb2Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.85343439, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1980.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19800", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19800" }, { "name": "ICSD", "value": "77369" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19800" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron silicide (11/5) - alpha\"" ], "chemicalFormula": "Fe11Si5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.221007603456169, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 173.5555693369697, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34372786249999887, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01968684156249978, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.86226234375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe11Si5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -125.6977989, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19800.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19801", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19801" }, { "name": "ICSD", "value": "172357" }, { "name": "ICSD", "value": "172351" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19801" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium rhodium trioxide" ], "chemicalFormula": "EuRhO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.16059465121261, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 246.51321393056605, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2185713577499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.19636633, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu4Rh4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.81358888, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19801.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19803", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19803" }, { "name": "ICSD", "value": "159740" }, { "name": "ICSD", "value": "52389" }, { "name": "ICSD", "value": "4118" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19803" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium diindium oxide", "Cadmium diindate" ], "chemicalFormula": "CdIn2O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.640056699350016, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 203.08647726694207, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8762867407142854, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9137000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cd2In4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.8488727, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19803.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19804", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19804" }, { "name": "ICSD", "value": "10011" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19804" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt indium sulfide (3/2/2)" ], "chemicalFormula": "In2Co3S2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.975548719161001, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 112.01878163781464, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5139919204464292, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02400000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005835428571428572, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In2Co3S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.30011759, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19804.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19805", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19805" }, { "name": "ICSD", "value": "53889" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19805" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Platinum uranium germanide (2/1/2)" ], "chemicalFormula": "U(GePt)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.546662779180442, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 94.81217141713763, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.44552419900000045, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1209921430000005, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0027999999999996916, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4911048, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Ge2Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.87713816, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19805.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19806", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19806" }, { "name": "ICSD", "value": "44665" }, { "name": "ICSD", "value": "50085" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19806" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium iridium silicon (1/1/1)", "Uranium iridium silicide (1/1/1)" ], "chemicalFormula": "USiIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.127977319775285, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 215.48085130530606, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6876651441666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37704992499999995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Si4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.59702483, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19806.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19807", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19807" }, { "name": "ICSD", "value": "173760" }, { "name": "ICSD", "value": "173761" }, { "name": "ICSD", "value": "173762" }, { "name": "ICSD", "value": "173763" }, { "name": "ICSD", "value": "173764" }, { "name": "ICSD", "value": "624867" }, { "name": "ICSD", "value": "416314" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19807" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt tin sulfide (3/2/2)", "Tricobalt ditin disulfide", "Cobalt tin sulfide (1.5/1/1)" ], "chemicalFormula": "Co3(SnS)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.185990186872123, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 110.53704264553748, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5353906847321426, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013099999999999667, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1439628, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co3Sn2S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.02591442, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19807.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19808", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19808" }, { "name": "ICSD", "value": "51757" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19808" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium zinc germanide (1/2/2)" ], "chemicalFormula": "Eu(ZnGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.094272095606622, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 200.3908511040332, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.39847337600000043, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01540000000000008, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.37388463, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2Zn4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.18753917, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19808.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19809", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19809" }, { "name": "ICSD", "value": "165249" }, { "name": "ICSD", "value": "87314" }, { "name": "ICSD", "value": "41916" }, { "name": "ICSD", "value": "41917" }, { "name": "ICSD", "value": "624142" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19809" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt manganese silicon (1/1/1)", "Manganese cobalt silicide", "Cobalt manganese silicide" ], "chemicalFormula": "MnCoSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.553067910901958, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 143.8866162068097, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45193179712643666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00562716958333187, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1658964583333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 219.0, 105.0, 111.0, 0.0, 0.0, 0.0 ], [ 105.0, 303.0, 128.0, 0.0, 0.0, 0.0 ], [ 111.0, 128.0, 253.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 102.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 111.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 84.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.2, -1.3, -2.1, 0.0, 0.0, 0.0 ], [ -1.3, 4.5, -1.7, 0.0, 0.0, 0.0 ], [ -2.1, -1.7, 5.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 161.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 159.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 162.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn4Co4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.20233038, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19809.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1981", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1981" }, { "name": "ICSD", "value": "416562" }, { "name": "ICSD", "value": "58679" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1981" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium tin (2/1)", "Dibarium stannide" ], "chemicalFormula": "Ba2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.834447053295756, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 540.4516586234571, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6062937875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba8Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.72817037, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1981.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19810", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19810" }, { "name": "ICSD", "value": "71842" }, { "name": "ICSD", "value": "71063" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19810" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dinickel ditantalum(II) telluride", "Dinickel ditantalum(II) tetratelluride" ], "chemicalFormula": "TaNiTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.732371634312955, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 376.39406088887046, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3836816137500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmna", "name": "Space Group" }, { "scalars": 53, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta4Ni4Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.80051138, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19810.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19811", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19811" }, { "name": "ICSD", "value": "601800" }, { "name": "ICSD", "value": "158284" }, { "name": "ICSD", "value": "158285" }, { "name": "ICSD", "value": "158286" }, { "name": "ICSD", "value": "650687" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19811" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ruthenium tin uranium (1/1/1)", "Uranium ruthenium tin (1/1/1)", "Uranium ruthenium tin hydride (1/1/1/0.6)", "Uranium ruthenium tin hydride (1/1/1/1.4)" ], "chemicalFormula": "USnRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.152233732917908, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 187.67154997430669, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26213791444444545, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003918492394634043, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000600000000000378, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5051595777777778, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U3Sn3Ru3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.07152462, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19811.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19813", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19813" }, { "name": "ICSD", "value": "56514" }, { "name": "ICSD", "value": "81172" }, { "name": "ICSD", "value": "86959" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19813" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium gadolinium dicopper copper(III) oxide", "Gadolinium barium copper oxide (1/2/3/7)", "Gadolinium dibarium tricopper heptaoxide" ], "chemicalFormula": "Ba2GdCu3O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.781487924497612, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.86150228765234, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.181284370288461, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01570948716346443, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03730000000000011, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5344242615384616, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmm", "name": "Space Group" }, { "scalars": 47, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Gd1Cu3O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.23906034, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19813.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19814", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19814" }, { "name": "ICSD", "value": "42116" }, { "name": "ICSD", "value": "611014" }, { "name": "ICSD", "value": "611015" }, { "name": "ICSD", "value": "611019" }, { "name": "ICSD", "value": "76940" }, { "name": "ICSD", "value": "42605" }, { "name": "ICSD", "value": "611028" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19814" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel arsenide (1/2) - beta", "Rammelsbergite", "Nickel arsenide (1/2)", "Nickel arsenide (1/2) - HT" ], "chemicalFormula": "NiAs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.943241125329384, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 99.74682846307779, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.252619863333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 157.0, 68.0, 112.0, 0.0, 0.0, 0.0 ], [ 68.0, 243.0, 53.0, 0.0, 0.0, 0.0 ], [ 112.0, 53.0, 161.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 45.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 75.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 74.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.4, -1.8, -8.7, 0.0, 0.0, 0.0 ], [ -1.8, 4.7, -0.3, 0.0, 0.0, 0.0 ], [ -8.7, -0.3, 12.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni2As4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.70227378, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19814.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19816", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19816" }, { "name": "ICSD", "value": "640544" }, { "name": "ICSD", "value": "640547" }, { "name": "ICSD", "value": "59526" }, { "name": "ICSD", "value": "59527" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19816" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium samarium (1/2)" ], "chemicalFormula": "Sm2In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.643414199626144, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 180.55204235516854, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3515441183333336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20349461666666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm4In2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.42480481, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19816.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19817", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19817" }, { "name": "ICSD", "value": "80955" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19817" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium indium carbide (3/1/1)" ], "chemicalFormula": "Y3InC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.456268840872456, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.7702833927996, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.54406554575, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.6e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 166.0, 32.0, 32.0, 0.0, 0.0, 0.0 ], [ 32.0, 166.0, 32.0, 0.0, 0.0, 0.0 ], [ 32.0, 32.0, 166.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 61.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 61.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 61.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.4, -1.0, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, 6.4, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, -1.0, 6.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y3In1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.07206906, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19817.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19818", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19818" }, { "name": "ICSD", "value": "56410" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19818" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium lead carbide (3/1/1)" ], "chemicalFormula": "Dy3PbC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.880385683374724, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 118.77275451015892, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5434842217499998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.536000000000001e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy3Pb1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.4405501, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19818.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19819", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19819" }, { "name": "ICSD", "value": "104049" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19819" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium indium (1/1)" ], "chemicalFormula": "GdIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.298502018741745, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.44109095090981, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5064293025000008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008217309999999145, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6405554, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd1In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.83408654, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19819.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1982", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1982" }, { "name": "ICSD", "value": "58136" }, { "name": "ICSD", "value": "58137" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1982" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium platinum (21/8)" ], "chemicalFormula": "Al21Pt8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.709185236182282, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 916.4232757580686, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7602763544827592, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 195.0, 88.0, 88.0, 0.0, 0.0, -0.0 ], [ 88.0, 228.0, 98.0, 3.0, 0.0, -0.0 ], [ 88.0, 98.0, 228.0, -3.0, 0.0, -0.0 ], [ -0.0, 3.0, -3.0, 60.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 64.0, 0.0 ], [ -0.0, -0.0, -0.0, 0.0, 0.0, 64.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.8, -1.8, -1.8, 0.0, -0.0, 0.0 ], [ -1.8, 5.9, -1.8, -0.4, 0.0, 0.0 ], [ -1.8, -1.8, 5.9, 0.4, -0.0, -0.0 ], [ 0.0, -0.4, 0.4, 16.8, -0.0, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, 15.7, -0.0 ], [ 0.0, 0.0, -0.0, -0.0, -0.0, 15.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al42Pt16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -298.38938374, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1982.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19820", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19820" }, { "name": "ICSD", "value": "105635" }, { "name": "ICSD", "value": "648644" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19820" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead thulium (3/1)" ], "chemicalFormula": "TmPb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.301902542461214, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 116.14972073552477, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.21405690624999973, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm1Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.43661904, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19820.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19821", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19821" }, { "name": "ICSD", "value": "76802" }, { "name": "ICSD", "value": "166030" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19821" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Chromium germanium carbide (2/1/1)" ], "chemicalFormula": "Cr2GeC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.9934497555730495, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 89.58350701545663, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08113383968749943, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006607488020835106, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0953172375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 315.0, 150.0, 136.0, -0.0, 0.0, -0.0 ], [ 150.0, 315.0, 136.0, 0.0, -0.0, -0.0 ], [ 136.0, 136.0, 345.0, -0.0, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 72.0, -0.0, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 72.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, -0.0, 82.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.4, -1.6, -1.1, -0.0, 0.0, 0.0 ], [ -1.6, 4.4, -1.1, -0.0, 0.0, 0.0 ], [ -1.1, -1.1, 3.8, 0.0, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, 13.8, 0.0, -0.0 ], [ 0.0, 0.0, -0.0, 0.0, 13.8, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 0.0, 12.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 202.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 202.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 202.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cr4Ge2C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.89973133, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19821.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19824", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19824" }, { "name": "ICSD", "value": "80504" }, { "name": "ICSD", "value": "80505" }, { "name": "ICSD", "value": "402" }, { "name": "ICSD", "value": "81743" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19824" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium dimanganese digermanide", "Calcium manganese germanide (1/2/2)" ], "chemicalFormula": "Ca(MnGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.539080164533157, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 88.5070594193749, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.337245842551723, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.88784156, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca1Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.24912203, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19824.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19825", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19825" }, { "name": "ICSD", "value": "107353" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19825" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium palladium plutonium (1/2/2)" ], "chemicalFormula": "Pu2InPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.32683269523669, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 219.75342550862965, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3824314012500011, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7766241279047614, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00212275, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pu4In2Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.63684538, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19825.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19827", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19827" }, { "name": "ICSD", "value": "104635" }, { "name": "ICSD", "value": "150172" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19827" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium platinum aluminide (1/1/1)", "Aluminum cerium platinum (1/1/1)" ], "chemicalFormula": "CeAlPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.69418879498817, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 248.1554894511203, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0234515974999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24321669166666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Al4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.25398933, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19827.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19828", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19828" }, { "name": "ICSD", "value": "108183" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19828" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium rhuthenium carbide (1/3/1)" ], "chemicalFormula": "PuRu3C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.833027735529022, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 72.3607676158883, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.04243486212499903, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.75046224, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pu1Ru3C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.56999126, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19828.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19829", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19829" }, { "name": "ICSD", "value": "158115" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19829" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium chromium antimonide (1/1/3)" ], "chemicalFormula": "YbCrSb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.950002376789938, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 493.2038071358322, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3389430544999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.045939724500001056, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42096484, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Cr4Sb12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.93961229, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19829.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19830", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19830" }, { "name": "ICSD", "value": "76483" }, { "name": "ICSD", "value": "169223" }, { "name": "ICSD", "value": "44777" }, { "name": "ICSD", "value": "630795" }, { "name": "ICSD", "value": "630798" }, { "name": "ICSD", "value": "630799" }, { "name": "ICSD", "value": "630800" }, { "name": "ICSD", "value": "630801" }, { "name": "ICSD", "value": "106611" }, { "name": "ICSD", "value": "167758" }, { "name": "ICSD", "value": "53399" }, { "name": "ICSD", "value": "169208" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19830" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium nitride", "Erbium nitride - B1", "Erbium nitride (1/1)" ], "chemicalFormula": "ErN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.565828716128733, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 28.48794524113714, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9683467011899989, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11980000000000013, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.45882149, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19830.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19832", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19832" }, { "name": "ICSD", "value": "657865" }, { "name": "ICSD", "value": "246938" }, { "name": "ICSD", "value": "75515" }, { "name": "ICSD", "value": "82639" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19832" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium cobalt sulfide", "Barium cobalt disulfide" ], "chemicalFormula": "BaCoS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.043688785849346, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 171.4570711251632, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4515531320312505, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15210552270833233, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0053487125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Co2S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.54383613, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19832.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19833", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19833" }, { "name": "ICSD", "value": "52577" }, { "name": "ICSD", "value": "605413" }, { "name": "ICSD", "value": "156129" }, { "name": "ICSD", "value": "605417" }, { "name": "ICSD", "value": "605418" }, { "name": "ICSD", "value": "605415" }, { "name": "ICSD", "value": "28750" }, { "name": "ICSD", "value": "51617" }, { "name": "ICSD", "value": "600585" }, { "name": "ICSD", "value": "656317" }, { "name": "ICSD", "value": "605407" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19833" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Silver indium sulfide", "Silver indium sulfide (1/1/2)" ], "chemicalFormula": "InAgS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.703134238290704, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 202.5327958516508, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7701171620312506, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37570000000000014, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42d", "name": "Space Group" }, { "scalars": 122, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 64.0, 46.0, 47.0, 0.0, 0.0, 0.0 ], [ 46.0, 64.0, 47.0, 0.0, 0.0, 0.0 ], [ 47.0, 47.0, 64.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 23.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 39.3, -15.3, -17.5, 0.0, 0.0, 0.0 ], [ -15.3, 39.3, -17.5, 0.0, 0.0, 0.0 ], [ -17.5, -17.5, 41.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 43.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 43.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 41.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.28136, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.28136, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.19492 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.145808, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "In2Ag2S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.1252071, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19833.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19834", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19834" }, { "name": "ICSD", "value": "620872" }, { "name": "ICSD", "value": "106379" }, { "name": "ICSD", "value": "102132" }, { "name": "ICSD", "value": "620877" }, { "name": "ICSD", "value": "600255" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19834" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium copper indium (1/2/1)" ], "chemicalFormula": "CeInCu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.26348349632854, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 76.76775080579465, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2573435574999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.106036225, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1In1Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.88886418, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19834.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19835", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19835" }, { "name": "ICSD", "value": "180616" }, { "name": "ICSD", "value": "42927" }, { "name": "ICSD", "value": "163507" }, { "name": "ICSD", "value": "163518" }, { "name": "ICSD", "value": "163519" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19835" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium indium carbide (2/1/1)" ], "chemicalFormula": "Nb2InC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.07024057919754, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.65869550071986, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4075882234375001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 290.0, 77.0, 106.0, 0.0, 0.0, 0.0 ], [ 77.0, 290.0, 106.0, 0.0, 0.0, 0.0 ], [ 106.0, 106.0, 263.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 98.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 98.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, 106.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.1, -0.6, -1.4, 0.0, 0.0, -0.0 ], [ -0.6, 4.1, -1.4, 0.0, 0.0, 0.0 ], [ -1.4, -1.4, 5.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.2, 0.0 ], [ 0.0, -0.0, -0.0, 0.0, 0.0, 9.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 158.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 158.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 158.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb4In2C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.61886581, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19835.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19836", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19836" }, { "name": "ICSD", "value": "77467" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19836" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium terbium carbide (1/3/1)" ], "chemicalFormula": "Tb3TlC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.414129816922379, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.45315728717276, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6043144902500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9007209459999999, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.518e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb3Tl1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.45052454, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19836.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19838", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19838" }, { "name": "ICSD", "value": "604288" }, { "name": "ICSD", "value": "602707" }, { "name": "ICSD", "value": "106959" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19838" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium plutonium silicide (2/1/2)", "Dichromium(II) plutonium(IV) silicide", "Plutonium chromium silicide (1/2/2)" ], "chemicalFormula": "Pu(CrSi)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.952388496191269, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 74.96644323706845, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08595899262500098, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4555552762083348, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07376740000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pu1Cr2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.02981969, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19838.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19839", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19839" }, { "name": "ICSD", "value": "103767" }, { "name": "ICSD", "value": "657421" }, { "name": "ICSD", "value": "103766" }, { "name": "ICSD", "value": "634487" }, { "name": "ICSD", "value": "634488" }, { "name": "ICSD", "value": "409562" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19839" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium lanthanum (2/1)", "Lanthanum digallide" ], "chemicalFormula": "LaGa2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.394801583138054, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 72.27956077188352, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7072805391666671, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3333333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La1Ga2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.10927283, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19839.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1984", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1984" }, { "name": "ICSD", "value": "68488" }, { "name": "ICSD", "value": "169771" }, { "name": "ICSD", "value": "651092" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1984" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tantalum sulfide (1/2)", "Tantalum(IV) sulfide" ], "chemicalFormula": "TaS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.1148124097654115, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.10673529943338, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4940401593750003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03499201666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 172.0, 59.0, 1.0, 0.0, -0.0, 0.0 ], [ 59.0, 172.0, 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 1.0, 6.0, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 1.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 56.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.6, -2.3, -0.7, -0.0, 0.0, 0.0 ], [ -2.3, 6.6, -0.7, 0.0, -0.0, -0.0 ], [ -0.7, -0.7, 175.5, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 843.8, -0.0, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, 843.8, 0.0 ], [ 0.0, -0.0, 0.0, -0.0, 0.0, 17.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 64.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ta2S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.52878498, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1984.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19840", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19840" }, { "name": "ICSD", "value": "614376" }, { "name": "ICSD", "value": "44310" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19840" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium rhodium boride (1/3/1)" ], "chemicalFormula": "GdBRh3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.497749041957775, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.4168910156599, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.754672918333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03139999999999965, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.40623262, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1B1Rh3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.59931069, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19840.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19841", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19841" }, { "name": "ICSD", "value": "85940" }, { "name": "ICSD", "value": "85916" }, { "name": "ICSD", "value": "88190" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19841" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium ruthenium germanide (1/1/1)" ], "chemicalFormula": "ErGeRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.146155487409915, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 223.21451551063709, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7332317224999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Ge4Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.63581871, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19841.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19843", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19843" }, { "name": "ICSD", "value": "245562" }, { "name": "ICSD", "value": "245266" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19843" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium trioxoaluminate", "Cerium(III) aluminium oxide" ], "chemicalFormula": "CeAlO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.5187104898082335, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.5845094654754, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6129701997500008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007811476000046724, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20000596, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Al2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.90572813, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19843.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19844", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19844" }, { "name": "ICSD", "value": "246576" }, { "name": "ICSD", "value": "246577" }, { "name": "ICSD", "value": "246578" }, { "name": "ICSD", "value": "246575" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19844" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium iron antimonide (1/4/12)" ], "chemicalFormula": "Na(FeSb3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.275931809178471, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 389.6893612337045, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07944306735294132, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17986618235294116, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na1Fe4Sb12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.99945194, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19844.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19845", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19845" }, { "name": "ICSD", "value": "262090" }, { "name": "ICSD", "value": "27949" }, { "name": "ICSD", "value": "1613" }, { "name": "ICSD", "value": "28624" }, { "name": "ICSD", "value": "162043" }, { "name": "ICSD", "value": "153406" }, { "name": "ICSD", "value": "162047" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19845" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead titanate - HP", "Lead titanate", "Lead titanate - HT", "Macedonite", "Lead titanium trioxide", "Lead titanate - HT paraelectric" ], "chemicalFormula": "TiPbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.048700966870937, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 62.525811590226894, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.708780738083335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03905007799999893, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5845000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.800000000000001e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 281.0, 116.0, 116.0, 0.0, 0.0, 0.0 ], [ 116.0, 281.0, 116.0, 0.0, 0.0, -0.0 ], [ 116.0, 116.0, 281.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 97.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 97.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 97.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.7, -1.4, -1.4, 0.0, -0.0, -0.0 ], [ -1.4, 4.7, -1.4, -0.0, 0.0, 0.0 ], [ -1.4, -1.4, 4.7, -0.0, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, 10.3, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 0.0, 10.3, 0.0 ], [ -0.0, 0.0, -0.0, -0.0, 0.0, 10.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 171.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 171.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 171.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti1Pb1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.84189932, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19845.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19846", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19846" }, { "name": "ICSD", "value": "20374" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19846" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dithallium diantimony selenide" ], "chemicalFormula": "TlSbSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.715352328153858, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 281.2795795346322, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3313529369531256, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6644408131250001, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.119366375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl2Sb2Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.28924995, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19846.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19847", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19847" }, { "name": "ICSD", "value": "98507" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19847" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium nitride indide (3/1/1)" ], "chemicalFormula": "Tm3InN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.965413403640989, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 105.91471502132332, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0997431514760003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm3In1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.61263455, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19847.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19848", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19848" }, { "name": "ICSD", "value": "93153" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19848" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium copper antimonide (1/1/2)" ], "chemicalFormula": "PrCuSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.55310119054603, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 196.97278313668536, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6742837912499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr2Cu2Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.64603719, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19848.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19849", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19849" }, { "name": "ICSD", "value": "106745" }, { "name": "ICSD", "value": "103773" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19849" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium neptunium (2/1) - metastable", "Gallium neptunium (2/1)" ], "chemicalFormula": "NpGa2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.961610937618763, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.026584706586924, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14923219791666634, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017021019583332908, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2799728666666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np1Ga2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.45122606, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19849.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1985", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1985" }, { "name": "ICSD", "value": "41950" }, { "name": "ICSD", "value": "151781" }, { "name": "ICSD", "value": "83262" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1985" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricarbon tetranitride - beta", "Carbon nitride (3/4) - beta", "Carbon nitride - beta" ], "chemicalFormula": "C3N4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.50142944914087, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 87.31713072896858, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32543485274714257, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3254348527471418, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1729000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "C6N8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.41653105, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1985.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19850", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19850" }, { "name": "ICSD", "value": "623496" }, { "name": "ICSD", "value": "623481" }, { "name": "ICSD", "value": "623490" }, { "name": "ICSD", "value": "52971" }, { "name": "ICSD", "value": "623489" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19850" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt manganese germanium (2/1/1)", "Cobalt germanium manganese (8.8/4/3.2)", "Cobalt germanium manganese (2/1/1)" ], "chemicalFormula": "MnCo2Ge", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.602194075571997, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 47.37977702894985, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.24303171409482793, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.250254675, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn1Co2Ge1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.97436434, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19850.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19851", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19851" }, { "name": "ICSD", "value": "73410" }, { "name": "ICSD", "value": "25347" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19851" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium catena-ditelluridoindate(II)", "Potassium indium telluride" ], "chemicalFormula": "KInTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.728224320003422, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 287.360959796857, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7086413887500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9868999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2In2Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.87970017, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19851.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19854", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19854" }, { "name": "ICSD", "value": "108555" }, { "name": "ICSD", "value": "640268" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19854" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium praseodymium (1/2)" ], "chemicalFormula": "Pr2In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.874335582440912, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 191.61852781728976, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34385140833333355, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009988939999999502, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20750975000000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr4In2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.61988151, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19854.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19855", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19855" }, { "name": "ICSD", "value": "87129" }, { "name": "ICSD", "value": "181713" }, { "name": "ICSD", "value": "76799" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19855" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium carbide (7/3)" ], "chemicalFormula": "Cr7C3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.0536246218081216, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 376.6707612612105, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10847720037500039, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr28C12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -384.92431827, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19855.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19856", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19856" }, { "name": "ICSD", "value": "649673" }, { "name": "ICSD", "value": "42594" }, { "name": "ICSD", "value": "658326" }, { "name": "ICSD", "value": "42593" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19856" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niggliite", "Platinum tin (1/1)", "Platinum tin" ], "chemicalFormula": "SnPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.453690493175, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.68076121079686, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5862682424999992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 165.0, 116.0, 80.0, 0.0, 0.0, 0.0 ], [ 116.0, 165.0, 80.0, 0.0, 0.0, 0.0 ], [ 80.0, 80.0, 274.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 54.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 54.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.4, -8.1, -1.3, 0.0, 0.0, -0.0 ], [ -8.1, 12.4, -1.3, 0.0, 0.0, -0.0 ], [ -1.3, -1.3, 4.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.5, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 18.5, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 41.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 126.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 128.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sn2Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.47389029, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19856.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19857", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19857" }, { "name": "ICSD", "value": "77668" }, { "name": "ICSD", "value": "10469" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19857" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dimanganese phosphide" ], "chemicalFormula": "Ba(MnP)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.466643094402351, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 93.90710498801478, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7597768817898185, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001100000000000101, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.57740668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba1Mn2P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.85474547, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19857.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19858", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19858" }, { "name": "ICSD", "value": "81123" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19858" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium" ], "chemicalFormula": "Sr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6562965697622976, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 328.64497567236623, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22206734833333344, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22206734833333353, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.286666666666667e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "scalars": "Sr6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.77133653, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19858.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1986", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1986" }, { "name": "ICSD", "value": "162753" }, { "name": "ICSD", "value": "647683" }, { "name": "ICSD", "value": "182357" }, { "name": "ICSD", "value": "163383" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1986" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Zinc oxide - B3", "Zinc oxide - zinc-blende-type", "Zinc oxide" ], "chemicalFormula": "ZnO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.446831234758337, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 24.81843311643088, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7911106706250002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0064882974999997955, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6310999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.245e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 152.0, 114.0, 114.0, 0.0, 0.0, 0.0 ], [ 114.0, 152.0, 114.0, 0.0, 0.0, 0.0 ], [ 114.0, 114.0, 152.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 65.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 65.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 65.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 18.5, -7.9, -7.9, 0.0, 0.0, 0.0 ], [ -7.9, 18.5, -7.9, 0.0, 0.0, 0.0 ], [ -7.9, -7.9, 18.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.07, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.6559, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.6559, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.6559 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.378684, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Zn1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.08762678, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1986.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19860", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19860" }, { "name": "ICSD", "value": "107618" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19860" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium titanium germanide (1/1/1)" ], "chemicalFormula": "CeTiGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.685312663595837, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 129.4702752092394, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5785353538888884, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000989763333334004, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0003362833333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Ti2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.39358666, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19860.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19861", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19861" }, { "name": "ICSD", "value": "85640" }, { "name": "ICSD", "value": "83907" }, { "name": "ICSD", "value": "85639" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19861" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum triantimonochromate", "Lanthanum triantimonochromate(III)" ], "chemicalFormula": "LaCrSb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.118566762652019, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 518.959040448088, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5074576539999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00329243950000091, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.482375575, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4Cr4Sb12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -117.89841813, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19861.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19862", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19862" }, { "name": "ICSD", "value": "103436" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19862" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Europium silicide (1/2)" ], "chemicalFormula": "EuSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.6688930699381075, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.96715250374415, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46364001833333407, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3048845333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 95.0, 84.0, 31.0, -0.0, 0.0, 0.0 ], [ 84.0, 95.0, 31.0, 0.0, 0.0, 0.0 ], [ 31.0, 31.0, 86.0, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 55.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 55.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 47.1, -40.7, -2.3, 0.0, 0.0, 0.0 ], [ -40.7, 47.1, -2.3, -0.0, -0.0, 0.0 ], [ -2.3, -2.3, 13.3, -0.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 18.3, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 18.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 175.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 8.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Eu1Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.55322829, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19862.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19863", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19863" }, { "name": "ICSD", "value": "1274" }, { "name": "ICSD", "value": "26228" }, { "name": "ICSD", "value": "26749" }, { "name": "ICSD", "value": "16127" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19863" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead dipotassium hexanitrocuprate", "Dipotassium lead hexanitrocuprate" ], "chemicalFormula": "K2CuPb(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2419277363703873, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 320.11703926418437, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.098956120421819, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08620401542218481, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.047817290909090905, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm3", "name": "Space Group" }, { "scalars": 202, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K2Cu1Pb1N6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.68746168, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19863.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19865", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19865" }, { "name": "ICSD", "value": "16180" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19865" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium magnesium silicide (1/2/2)" ], "chemicalFormula": "Ce(MgSi)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.943997845538481, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.10882917853492, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.42886410599999963, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11757858000000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Mg2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.12254614, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19865.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19866", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19866" }, { "name": "ICSD", "value": "78585" }, { "name": "ICSD", "value": "42430" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19866" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium sulfide telluride" ], "chemicalFormula": "UTeS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.101941985498428, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 290.21772155956364, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2748622288541682, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6705283333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Te4S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.90303459, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19866.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19867", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19867" }, { "name": "ICSD", "value": "44035" }, { "name": "ICSD", "value": "611116" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19867" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium(VI) arsenide", "Neptunium arsenide (1/2)" ], "chemicalFormula": "NpAs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.111468895422783, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.05734380787578, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5445130945833322, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9912206499999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np2As4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.78310182, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19867.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19868", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19868" }, { "name": "ICSD", "value": "44072" }, { "name": "ICSD", "value": "611489" }, { "name": "ICSD", "value": "611485" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19868" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium(III) arsenide - HP", "Thorium arsenide (1/1)" ], "chemicalFormula": "ThAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.46153628378399, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.72309848000251, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1061223224999992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28983330500000015, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.28224414, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19868.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19870", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19870" }, { "name": "ICSD", "value": "631761" }, { "name": "ICSD", "value": "103451" }, { "name": "ICSD", "value": "103452" }, { "name": "ICSD", "value": "631739" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19870" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron gallium (3/1)" ], "chemicalFormula": "GaFe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.032433704010522, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 49.04816620172155, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1296445012500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.74881425, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 194.0, 165.0, 165.0, 0.0, 0.0, 0.0 ], [ 165.0, 194.0, 165.0, 0.0, 0.0, 0.0 ], [ 165.0, 165.0, 194.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 119.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 119.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 119.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 23.6, -10.8, -10.8, 0.0, 0.0, 0.0 ], [ -10.8, 23.6, -10.8, 0.0, 0.0, 0.0 ], [ -10.8, -10.8, 23.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 7.62, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ga1Fe3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.93249493, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19870.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19871", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19871" }, { "name": "ICSD", "value": "56261" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19871" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead auride (1/2)", "Hunchunite" ], "chemicalFormula": "PbAu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.82094314489041, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 134.70195015166763, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07724133666666629, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pb2Au4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.96063268, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19871.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19872", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19872" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19872" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "UAl2Cu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.284145022860555, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 71.26681920830706, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26899071625000026, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4586407114930555, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008199999999998653, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00240075, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Al2Cu1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.81318128, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19872.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19873", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19873" }, { "name": "ICSD", "value": "88065" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19873" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium ruthenium silicide (1/1/1)" ], "chemicalFormula": "DySiRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.96328643265853, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.1284537372838, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8339018975000011, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4Si4Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.17240107, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19873.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19875", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19875" }, { "name": "ICSD", "value": "41255" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19875" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium ruthenium silicide (1/1/1)" ], "chemicalFormula": "GdSiRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.000537071969122, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 118.88888849843481, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8112716033333326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.482490933333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2Si2Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.4514079, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19875.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19876", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19876" }, { "name": "ICSD", "value": "161123" }, { "name": "ICSD", "value": "161124" }, { "name": "ICSD", "value": "161125" }, { "name": "ICSD", "value": "161126" }, { "name": "ICSD", "value": "59435" }, { "name": "ICSD", "value": "640117" }, { "name": "ICSD", "value": "161111" }, { "name": "ICSD", "value": "161114" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19876" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium nickel (1/1)", "Nickel indide (1/1)" ], "chemicalFormula": "InNi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.205902452388386, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 105.33482500270499, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1902912283333329, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1966666666666668e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 178.0, 79.0, 54.0, 0.0, 0.0, 0.0 ], [ 79.0, 178.0, 54.0, 0.0, 0.0, 0.0 ], [ 54.0, 54.0, 197.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 42.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 42.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 49.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.3, -2.9, -1.2, 0.0, 0.0, -0.0 ], [ -2.9, 7.3, -1.2, 0.0, 0.0, -0.0 ], [ -1.2, -1.2, 5.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 23.8, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 20.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In3Ni3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.63784401, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19876.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19877", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19877" }, { "name": "ICSD", "value": "105384" }, { "name": "ICSD", "value": "646823" }, { "name": "ICSD", "value": "646822" }, { "name": "ICSD", "value": "105383" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19877" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel tin zirconium (2/1/1)" ], "chemicalFormula": "ZrNi2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.619193995691905, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 63.06029639482839, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4984366000000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04683677390625096, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr1Ni2Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.10651384, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19877.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19878", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19878" }, { "name": "ICSD", "value": "95004" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19878" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium(II) manganese germanide - LT" ], "chemicalFormula": "YbMnGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.570736136991618, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.973203747536, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3864368679597702, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.060260103180075575, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0456134416666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Mn4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.88020303, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19878.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19879", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19879" }, { "name": "ICSD", "value": "85525" }, { "name": "ICSD", "value": "647918" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19879" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palladium phosphide (3/1)", "Palladium(III) phosphide" ], "chemicalFormula": "PPd3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.66731888558423, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 240.6362302236621, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.48679576327381024, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "P4Pd12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.48230614, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19879.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1988", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1988" }, { "name": "ICSD", "value": "109138" }, { "name": "ICSD", "value": "163479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1988" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium yttrium (24/5)" ], "chemicalFormula": "Y5Mg24", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3799727051319697, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 717.1442264296968, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.058754521034482185, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00308465741379349, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0344827586206896e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Y5Mg24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.29133705, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1988.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19880", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19880" }, { "name": "ICSD", "value": "633879" }, { "name": "ICSD", "value": "77319" }, { "name": "ICSD", "value": "86518" }, { "name": "ICSD", "value": "25679" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19880" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Frohbergite", "Iron telluride (1/2) - delta", "Iron telluride (1/2)" ], "chemicalFormula": "FeTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.053989831956281, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.25999025553492, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.175252306666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07530000000000037, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe2Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.54323266, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19880.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19881", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19881" }, { "name": "ICSD", "value": "56400" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19881" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium indium carbide (3/1/1)" ], "chemicalFormula": "Dy3InC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.54834722938243, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.33496490771708, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5123774677500001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00053022, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy3In1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.30643565, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19881.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19884", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19884" }, { "name": "ICSD", "value": "643224" }, { "name": "ICSD", "value": "43393" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19884" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mangense phosphide (3/1)", "Manganese phosphide (3/1)" ], "chemicalFormula": "Mn3P", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.313213118708424, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 177.82247991517963, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.382402961183292, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0006595465301710846, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17940150625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn12P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.65137489, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19884.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19885", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19885" }, { "name": "ICSD", "value": "655632" }, { "name": "ICSD", "value": "62340" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19885" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Gallium trithioindate", "Gallium indium sulfide" ], "chemicalFormula": "InGaS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9681483935327617, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.95747048453075, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0168535454374996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012421152333334184, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6761, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 0.09683, 0.0 ], [ 0.0, 0.0, 0.0, -0.01812, 0.0, 0.0 ], [ -0.06135, -0.01794, -0.2168, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2168, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "In2Ga2S6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.459831, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19885.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19886", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19886" }, { "name": "ICSD", "value": "108712" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19886" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Platinum tin thorium (1/1/1)" ], "chemicalFormula": "ThSnPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.428092322115946, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 79.31117061467606, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0795055999999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6738, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.48970667, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.48970667, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.48970667 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.282732, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Th1Sn1Pt1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.7148544, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19886.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19887", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19887" }, { "name": "ICSD", "value": "632071" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19887" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium iron germanide (1/6/6)" ], "chemicalFormula": "Nb(FeGe)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.082889020400522, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 177.4613898529376, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1624321307692305, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004350015897435, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02629999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9144820615384616, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb1Fe6Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.7302917, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19887.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19888", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19888" }, { "name": "ICSD", "value": "172851" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19888" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper(I) ytterbium(III) disulfide" ], "chemicalFormula": "YbCuS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.840874062281555, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 341.9697920844267, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3861250857812508, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1731597633333335, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.125e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Cu4S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.40317426, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19888.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19889", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19889" }, { "name": "ICSD", "value": "648628" }, { "name": "ICSD", "value": "105631" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19889" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead thorium (1/1)" ], "chemicalFormula": "ThPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.016958165882153, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 121.39043577355932, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.28817318000000025, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.175e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th2Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.37683734, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19889.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1989", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1989" }, { "name": "ICSD", "value": "108742" }, { "name": "ICSD", "value": "16775" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1989" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tantalum silicide (5/3)" ], "chemicalFormula": "Ta5Si3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.778363826463293, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 257.03857034628805, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6160637281250008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.875e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 407.0, 109.0, 135.0, 0.0, 0.0, 0.0 ], [ 109.0, 407.0, 135.0, 0.0, 0.0, -0.0 ], [ 135.0, 135.0, 359.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 139.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 139.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 126.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.9, -0.5, -0.9, 0.0, 0.0, -0.0 ], [ -0.5, 2.9, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, -0.9, 3.5, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 7.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.2, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 0.0, 7.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 215.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 215.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 215.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 134.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ta10Si6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.94356799, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1989.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19890", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19890" }, { "name": "ICSD", "value": "105897" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19890" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhenium uranium (2/1)" ], "chemicalFormula": "URe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 18.53068090560567, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 218.8077634636424, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0002490183333326475, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016027489999997258, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0014510249999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U4Re8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.72801192, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19890.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19891", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19891" }, { "name": "ICSD", "value": "618666" }, { "name": "ICSD", "value": "24620" }, { "name": "ICSD", "value": "618674" }, { "name": "ICSD", "value": "618679" }, { "name": "ICSD", "value": "16510" }, { "name": "ICSD", "value": "16511" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19891" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium carbide (2/3)", "Plutonium carbide (2/3) - 239-Pu", "Plutonium carbide (2/3) - 240-Pu" ], "chemicalFormula": "Pu2C3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.845971683377707, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 270.9567541797854, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00762251200000037, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8668317900000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu8C12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -225.51230244, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19891.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19893", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19893" }, { "name": "ICSD", "value": "247490" }, { "name": "ICSD", "value": "247491" }, { "name": "ICSD", "value": "36164" }, { "name": "ICSD", "value": "56101" }, { "name": "ICSD", "value": "166089" }, { "name": "ICSD", "value": "36554" }, { "name": "ICSD", "value": "6178" }, { "name": "ICSD", "value": "247492" }, { "name": "ICSD", "value": "247493" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19893" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cerussite", "Lead carbonate" ], "chemicalFormula": "PbCO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.271761056897122, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 282.9895938077191, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.827885809, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3293, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 62.0, 39.0, 32.0, 0.0, 0.0, 0.0 ], [ 39.0, 96.0, 58.0, 0.0, 0.0, 0.0 ], [ 32.0, 58.0, 115.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 25.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 21.9, -7.4, -2.4, 0.0, 0.0, 0.0 ], [ -7.4, 17.5, -6.8, 0.0, 0.0, 0.0 ], [ -2.4, -6.8, 12.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 49.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 64.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 40.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.47, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pb4C4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.05903901, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19893.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19895", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19895" }, { "name": "ICSD", "value": "41728" }, { "name": "ICSD", "value": "42724" }, { "name": "ICSD", "value": "42117" }, { "name": "ICSD", "value": "646411" }, { "name": "ICSD", "value": "646414" }, { "name": "ICSD", "value": "76121" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19895" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel antimonide (1/2)", "Nisbite" ], "chemicalFormula": "NiSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.782952226701208, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.95803508238782, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20009251166666608, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 120.0, 59.0, 80.0, 0.0, 0.0, 0.0 ], [ 59.0, 182.0, 42.0, 0.0, 0.0, 0.0 ], [ 80.0, 42.0, 127.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 33.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 49.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 62.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 15.9, -3.0, -9.1, 0.0, 0.0, 0.0 ], [ -3.0, 6.5, -0.2, 0.0, 0.0, 0.0 ], [ -9.1, -0.2, 13.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 30.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.96, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni2Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.25214577, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19895.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19896", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19896" }, { "name": "ICSD", "value": "281011" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19896" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Dilithium lead germanium sulfide" ], "chemicalFormula": "Li2GePbS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.104667550115417, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 170.71237229473525, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1476321376562506, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2649000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 80.0, 29.0, 32.0, -0.0, -0.0, 0.0 ], [ 29.0, 80.0, 32.0, 0.0, -0.0, 0.0 ], [ 32.0, 32.0, 45.0, 0.0, -0.0, -0.0 ], [ -0.0, 0.0, 0.0, 21.0, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, 21.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 0.0, 24.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.7, -1.7, -11.6, 0.0, 0.0, 0.0 ], [ -1.7, 17.7, -11.6, 0.0, -0.0, 0.0 ], [ -11.6, -11.6, 38.8, -0.0, 0.0, -0.0 ], [ 0.0, 0.0, -0.0, 48.6, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, -0.0, 48.6, -0.0 ], [ 0.0, 0.0, -0.0, 0.0, -0.0, 42.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.63, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 4.69449, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.69449, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.83499 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.646216, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Li2Ge1Pb1S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.17933198, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19896.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19897", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19897" }, { "name": "ICSD", "value": "89562" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19897" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dieuropium dioxide telluride - A" ], "chemicalFormula": "Eu2TeO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.940159270141889, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 110.9058542270092, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6316405785, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.50917188, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2Te1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.39024437, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19897.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19898", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19898" }, { "name": "ICSD", "value": "85862" }, { "name": "ICSD", "value": "602391" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19898" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum ruthenium germanide (1/1/1)" ], "chemicalFormula": "LaGeRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.731538360732353, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 134.28379476928222, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7025108141666673, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04050000000000065, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3333333333333334e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Ge2Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.84581663, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19898.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19899", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19899" }, { "name": "ICSD", "value": "56406" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19899" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium tin carbide (3/1/1)" ], "chemicalFormula": "Dy3SnC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.77717627644897, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 116.96011357005511, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6291392237499991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy3Sn1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.17824717, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19899.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1990", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1990" }, { "name": "ICSD", "value": "610828" }, { "name": "ICSD", "value": "43990" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1990" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium arsenide" ], "chemicalFormula": "Mg3As2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0479147420893757, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 970.889784976946, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6302460175, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.431, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia3", "name": "Space Group" }, { "scalars": 206, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mg24As16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.98525042, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1990.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19900", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19900" }, { "name": "ICSD", "value": "636855" }, { "name": "ICSD", "value": "81758" }, { "name": "ICSD", "value": "55927" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19900" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum ruthenium germanide (1/2/2)" ], "chemicalFormula": "La(GeRu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.453040962085758, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 95.53513047325335, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6911077634999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1Ge2Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.1605183, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19900.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19901", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19901" }, { "name": "ICSD", "value": "404043" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19901" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium gold indium (1/1/1)" ], "chemicalFormula": "EuInAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.970947089012466, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 308.926540882416, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6834880699999992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020800000000000374, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3722063083333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu4In4Au4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.43130654, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19901.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19902", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19902" }, { "name": "ICSD", "value": "601780" }, { "name": "ICSD", "value": "40782" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19902" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper(II) uranium(IV) arsenide (1/1/2)", "Copper uranium diarsenide" ], "chemicalFormula": "UCuAs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.981146674338357, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 150.20265020781287, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.48092375750000027, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010015302500000267, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.594024625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Cu2As4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.26597357, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19902.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19904", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19904" }, { "name": "ICSD", "value": "76703" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19904" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel zirconium antimonide (2/1/1)" ], "chemicalFormula": "ZrNi2Sb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.686210023204612, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 63.156839438187305, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4110031999999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14698316249999976, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr1Ni2Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.87154439, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19904.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19905", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19905" }, { "name": "ICSD", "value": "52281" }, { "name": "ICSD", "value": "44858" }, { "name": "ICSD", "value": "165251" }, { "name": "ICSD", "value": "653916" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19905" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt silicide", "Cobalt silicide (2/1)", "Dicobalt silicide" ], "chemicalFormula": "Co2Si", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.586966234943799, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.77639253079184, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4528860083333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1990799, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 334.0, 144.0, 135.0, 0.0, 0.0, 0.0 ], [ 144.0, 383.0, 184.0, 0.0, 0.0, 0.0 ], [ 135.0, 184.0, 400.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 121.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 119.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 84.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.8, -1.0, -0.8, 0.0, 0.0, 0.0 ], [ -1.0, 3.6, -1.3, 0.0, 0.0, 0.0 ], [ -0.8, -1.3, 3.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 225.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 224.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 227.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 108.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co8Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.01666258, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19905.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19906", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19906" }, { "name": "ICSD", "value": "107372" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19906" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium nickel zirconium (1/2/2)" ], "chemicalFormula": "Zr2InNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.891004296057472, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 174.51444385745498, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5086879339999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 193.0, 98.0, 98.0, 0.0, 0.0, 0.0 ], [ 98.0, 200.0, 103.0, 0.0, 0.0, 0.0 ], [ 98.0, 103.0, 200.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 66.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 62.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 62.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.7, -2.5, -2.5, 0.0, 0.0, 0.0 ], [ -2.5, 7.6, -2.7, 0.0, 0.0, 0.0 ], [ -2.5, -2.7, 7.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4In2Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.834268, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19906.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19907", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19907" }, { "name": "ICSD", "value": "17008" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19907" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diindium triselenide - alpha" ], "chemicalFormula": "In2Se3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.318408832650946, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 145.65784610490445, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2175576791562502, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3163601923333328, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05244434, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In2Se3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.99941201, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19907.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19908", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19908" }, { "name": "ICSD", "value": "95244" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19908" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Europium fluoride - alpha" ], "chemicalFormula": "EuF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.52079572142114, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.84819538347696, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.8119268596425004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.49999581875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 161.0, 66.0, 86.0, 0.0, 0.0, 0.0 ], [ 66.0, 180.0, 48.0, 0.0, 0.0, 0.0 ], [ 86.0, 48.0, 89.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 36.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 47.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 38.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.1, -1.7, -11.6, 0.0, 0.0, 0.0 ], [ -1.7, 6.7, -2.0, 0.0, 0.0, 0.0 ], [ -11.6, -2.0, 23.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 28.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 21.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 26.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Eu4F12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -119.28373238, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19908.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19909", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19909" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19909" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Dy(CrSi)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.761281375519251, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 79.24456507820744, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.43198111600000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11342099750000134, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2334407, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy1Cr2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.88691976, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19909.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19910", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19910" }, { "name": "ICSD", "value": "411012" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19910" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium nickel magnesium (2/2/1)" ], "chemicalFormula": "Ce2MgNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.830294469837517, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.15100620922033, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3141126330000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0023770199999999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Mg2Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.1980714, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19910.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19911", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19911" }, { "name": "ICSD", "value": "163768" }, { "name": "ICSD", "value": "106969" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19911" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium cobalt indium (1/1/5)" ], "chemicalFormula": "TmIn5Co", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.529132747953287, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 156.13328146477963, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2233058357142857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm1In5Co1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.76098617, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19911.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19912", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19912" }, { "name": "ICSD", "value": "601605" }, { "name": "ICSD", "value": "99583" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19912" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese(II) uranium(IV) selenide (1/1/3)", "Uranium triselenomanganate(II)" ], "chemicalFormula": "UMnSe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.974236148545796, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 196.07941587171302, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6666360704321128, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13919693853846127, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0005000000000006111, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39292222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Mn2Se6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.51073406, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19912.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19913", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19913" }, { "name": "ICSD", "value": "402812" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19913" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium tetraphosphidodiindate" ], "chemicalFormula": "Ba3(InP2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.561121630469474, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 557.3903321089817, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7965754108201055, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1092, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.555555555555555e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba6In4P8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.02684701, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19913.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19914", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19914" }, { "name": "ICSD", "value": "391206" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19914" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium gadolinium telluride (1/1/4)" ], "chemicalFormula": "RbGdTe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.703730202962652, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 438.51352518333084, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.949889235833334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0019000000000000128, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1593963916666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nbm", "name": "Space Group" }, { "scalars": 125, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Gd2Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.6680479, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19914.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19915", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19915" }, { "name": "ICSD", "value": "62536" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19915" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium indium nitride (4/2/1)" ], "chemicalFormula": "Sr4In2N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.58962608080034, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 429.9103455624296, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5638521096257142, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr8In4N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.15677883, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19915.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19917", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19917" }, { "name": "ICSD", "value": "652388" }, { "name": "ICSD", "value": "74522" }, { "name": "ICSD", "value": "15572" }, { "name": "ICSD", "value": "25734" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19917" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium silicide(-II) telluride", "Zirconium silicon telluride (1/1/1)", "Zirconium silicide telluride (1/1/1)" ], "chemicalFormula": "ZrSiTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.062739831692091, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 135.25331651918142, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8038603616666661, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 166.0, 34.0, 19.0, 0.0, 0.0, 0.0 ], [ 34.0, 166.0, 19.0, 0.0, 0.0, 0.0 ], [ 19.0, 19.0, 16.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 73.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.0, -0.6, -7.5, 0.0, 0.0, 0.0 ], [ -0.6, 7.0, -7.5, 0.0, 0.0, 0.0 ], [ -7.5, -7.5, 80.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 55.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 55.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 8.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr2Si2Te2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.05658467, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19917.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19918", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19918" }, { "name": "ICSD", "value": "635724" }, { "name": "ICSD", "value": "109241" }, { "name": "ICSD", "value": "635738" }, { "name": "ICSD", "value": "108500" }, { "name": "ICSD", "value": "635717" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19918" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium germanide (1/1)" ], "chemicalFormula": "GdGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.062591636820285, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 94.69443815195896, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8465580299999989, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009100000000000108, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6157263, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.83105502, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19918.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19919", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19919" }, { "name": "ICSD", "value": "182147" }, { "name": "ICSD", "value": "104133" }, { "name": "ICSD", "value": "636461" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19919" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium stannide (1/3)", "Gadolinium tin (1/3)" ], "chemicalFormula": "GdSn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.9897765934811575, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 106.69728512290604, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46015354374999884, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04779999999999962, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.708664525, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd1Sn3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.96897571, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19919.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1992", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1992" }, { "name": "ICSD", "value": "105868" }, { "name": "ICSD", "value": "1916" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1992" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium ruthenium (5/3)" ], "chemicalFormula": "Pu5Ru3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.235959264394618, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 332.0236613873503, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05266495382812586, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05266495382812586, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.50607309375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu10Ru6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -198.0762167, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1992.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19920", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19920" }, { "name": "ICSD", "value": "102168" }, { "name": "ICSD", "value": "102169" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19920" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium gallium (3/1)" ], "chemicalFormula": "Ce3Ga", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.078077548218145, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 100.73955897252986, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.24108577374999918, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.61315385, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce3Ga1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.81608025, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19920.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19921", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19921" }, { "name": "ICSD", "value": "62848" }, { "name": "ICSD", "value": "62849" }, { "name": "ICSD", "value": "26596" }, { "name": "ICSD", "value": "53927" }, { "name": "ICSD", "value": "600296" }, { "name": "ICSD", "value": "647260" }, { "name": "ICSD", "value": "64778" }, { "name": "ICSD", "value": "94333" }, { "name": "ICSD", "value": "62847" }, { "name": "ICSD", "value": "99776" }, { "name": "ICSD", "value": "15466" }, { "name": "ICSD", "value": "62840" }, { "name": "ICSD", "value": "62841" }, { "name": "ICSD", "value": "62842" }, { "name": "ICSD", "value": "62843" }, { "name": "ICSD", "value": "62844" }, { "name": "ICSD", "value": "62845" }, { "name": "ICSD", "value": "62846" }, { "name": "ICSD", "value": "64799" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19921" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Litharge", "Lead oxide - alpha", "Lead oxide" ], "chemicalFormula": "PbO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.47075179166875, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 87.50847621538738, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4881160031249996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4694999999999991, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 53.0, 49.0, 1.0, 0.0, 0.0, 0.0 ], [ 49.0, 53.0, 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 1.0, -1.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 50.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 139.6, -130.1, 14.7, 0.0, 0.0, 0.0 ], [ -130.1, 139.6, 14.7, 0.0, 0.0, 0.0 ], [ 14.7, 14.7, -1235.0, -0.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 160.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 160.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -45.57, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pb2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.81922659, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19921.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19922", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19922" }, { "name": "ICSD", "value": "88247" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19922" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium nickel germanide (1/1/1)" ], "chemicalFormula": "LuNiGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.020629258970436, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 203.03065708674933, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8136218116666664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9166666666666668e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu4Ni4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.46739328, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19922.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19923", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19923" }, { "name": "ICSD", "value": "607851" }, { "name": "ICSD", "value": "607842" }, { "name": "ICSD", "value": "607843" }, { "name": "ICSD", "value": "607844" }, { "name": "ICSD", "value": "604453" }, { "name": "ICSD", "value": "607846" }, { "name": "ICSD", "value": "607847" }, { "name": "ICSD", "value": "601385" }, { "name": "ICSD", "value": "607850" }, { "name": "ICSD", "value": "607819" }, { "name": "ICSD", "value": "57868" }, { "name": "ICSD", "value": "607821" }, { "name": "ICSD", "value": "607825" }, { "name": "ICSD", "value": "607826" }, { "name": "ICSD", "value": "607827" }, { "name": "ICSD", "value": "607861" }, { "name": "ICSD", "value": "607862" }, { "name": "ICSD", "value": "607849" }, { "name": "ICSD", "value": "607852" }, { "name": "ICSD", "value": "607845" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19923" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium gadolinium (2/1)" ], "chemicalFormula": "GdAl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.660330192488105, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.92476176751407, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5222696216666662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.059500000000000774, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.469844166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd2Al4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.32493522, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19923.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19924", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19924" }, { "name": "ICSD", "value": "78584" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19924" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium sulfide selenide" ], "chemicalFormula": "USeS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.961084778136062, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 258.72653475901774, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5106646708854161, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6670583333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Se4S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.12100102, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19924.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19926", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19926" }, { "name": "ICSD", "value": "39117" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19926" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilanthanum germanium diberyllate" ], "chemicalFormula": "La2Be2GeO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.356022315787299, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 297.9229441431338, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.292131806562501, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.114299999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.333333333333333e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-42_1m", "name": "Space Group" }, { "scalars": 113, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La4Be4Ge2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -182.14347452, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19926.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19927", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19927" }, { "name": "ICSD", "value": "420186" }, { "name": "ICSD", "value": "163343" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19927" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium zinc germanide (1/1/1)", "Cerium zinc germanide" ], "chemicalFormula": "CeZnGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.006927794382516, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 263.6840695462998, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5810538374999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30396275833333336, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Zn4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.31351119, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19927.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19928", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19928" }, { "name": "ICSD", "value": "93243" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19928" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium copper antimonide (2/1/3)" ], "chemicalFormula": "Hf2CuSb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.922900909541386, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 131.49999775777604, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35607177499999904, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03399212944444585, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03200000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-4m2", "name": "Space Group" }, { "scalars": 115, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 144.0, 76.0, 65.0, 0.0, 0.0, 0.0 ], [ 76.0, 144.0, 65.0, 0.0, 0.0, 0.0 ], [ 65.0, 65.0, 165.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 39.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 39.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 86.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.3, -4.4, -2.3, 0.0, 0.0, 0.0 ], [ -4.4, 10.3, -2.3, 0.0, 0.0, 0.0 ], [ -2.3, -2.3, 7.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 25.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 25.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.58, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf2Cu1Sb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.51638093, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19928.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19929", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19929" }, { "name": "ICSD", "value": "51982" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19929" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium magnesium nickel (1/1/2)" ], "chemicalFormula": "MgInNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.221691260694138, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.98126784181918, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20169051375000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg1In1Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.67619216, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19929.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1993", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1993" }, { "name": "ICSD", "value": "104888" }, { "name": "ICSD", "value": "151538" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1993" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium thulium (24/5)", "Thulium magnesium (5/24)" ], "chemicalFormula": "Tm5Mg24", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3664894076340968, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 704.3642293920404, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.03542277396551735, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm5Mg24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.67334781, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1993.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19930", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19930" }, { "name": "ICSD", "value": "82304" }, { "name": "ICSD", "value": "161572" }, { "name": "ICSD", "value": "78133" }, { "name": "ICSD", "value": "79327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19930" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dineodymium diruthenate(IV)", "Neodymium diruthenate(IV)", "Pyrochlore-(Nd,Ru)" ], "chemicalFormula": "Nd2Ru2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.972184116509472, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 287.04739167622824, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.518868239431819, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011081813409093755, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3525646090909091, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Ru4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -170.81490525, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19930.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19931", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19931" }, { "name": "ICSD", "value": "33514" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19931" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium magnesium aluminium fluoride", "Weberite" ], "chemicalFormula": "Na2MgAlF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8406419985802183, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 269.19775364965164, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6036731971209095, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.6697999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007923177272727273, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ima2", "name": "Space Group" }, { "scalars": 46, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Mg2Al2F14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -115.10308872, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19931.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19932", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19932" }, { "name": "ICSD", "value": "79120" }, { "name": "ICSD", "value": "2601" }, { "name": "ICSD", "value": "23465" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19932" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium selenide (4/3)" ], "chemicalFormula": "In4Se3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.644498656011919, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 819.195865837089, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4353553236830357, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017395114285714275, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16659999999999986, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.214285714285714e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In16Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -97.60894504, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19932.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19933", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19933" }, { "name": "ICSD", "value": "57473" }, { "name": "ICSD", "value": "54349" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19933" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium antimonide (1/1) - HP" ], "chemicalFormula": "PuSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.427534348775954, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 53.148710579900076, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5755791084374984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010456555000001089, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9253493, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.60725895, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19933.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19934", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19934" }, { "name": "ICSD", "value": "412400" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19934" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium platinum magnesium (1/1/1)" ], "chemicalFormula": "CeMgPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.863326483254946, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 202.0591408615948, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8477689105555553, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2484833333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce3Mg3Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.39614267, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19934.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19936", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19936" }, { "name": "ICSD", "value": "89437" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19936" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium manganese germanide (1/6/6)" ], "chemicalFormula": "Sc(MnGe)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.291014969098522, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 184.57524808743855, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3210715021750653, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8878491846153846, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc1Mn6Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.19699969, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19936.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19937", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19937" }, { "name": "ICSD", "value": "96149" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19937" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium silicide" ], "chemicalFormula": "NpSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.675562970655085, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 164.93173853321744, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10162211562500012, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0905355765625, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0144864375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.28192495, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19937.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19939", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19939" }, { "name": "ICSD", "value": "623460" }, { "name": "ICSD", "value": "81750" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19939" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt lanthanum germanide (2/1/2)", "Lanthanum cobalt germanide (1/2/2)" ], "chemicalFormula": "La(CoGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.715636179393606, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.52854363111165, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5886122754999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15606996, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1Co2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.33446718, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19939.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1994", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1994" }, { "name": "ICSD", "value": "30422" }, { "name": "ICSD", "value": "167820" }, { "name": "ICSD", "value": "167821" }, { "name": "ICSD", "value": "167822" }, { "name": "ICSD", "value": "167823" }, { "name": "ICSD", "value": "167824" }, { "name": "ICSD", "value": "167825" }, { "name": "ICSD", "value": "167826" }, { "name": "ICSD", "value": "614420" }, { "name": "ICSD", "value": "614422" }, { "name": "ICSD", "value": "614424" }, { "name": "ICSD", "value": "614426" }, { "name": "ICSD", "value": "44315" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1994" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium boride (1/2)" ], "chemicalFormula": "HfB2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.121719978971775, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 29.877911437028757, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0238205694444449, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3333333333333332e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 594.0, 65.0, 125.0, 0.0, 0.0, 0.0 ], [ 65.0, 594.0, 125.0, 0.0, 0.0, 0.0 ], [ 125.0, 125.0, 448.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 262.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 262.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 264.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1.8, -0.1, -0.5, 0.0, 0.0, -0.0 ], [ -0.1, 1.8, -0.5, 0.0, 0.0, -0.0 ], [ -0.5, -0.5, 2.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 3.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 3.8, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 3.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 251.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 242.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 250.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 239.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 252.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 246.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf1B2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.38258949, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1994.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19940", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19940" }, { "name": "ICSD", "value": "611560" }, { "name": "ICSD", "value": "611554" }, { "name": "ICSD", "value": "44083" }, { "name": "ICSD", "value": "42445" }, { "name": "ICSD", "value": "42446" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19940" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Vanadium(III) arsenide", "Vanadium arsenide (1/1)" ], "chemicalFormula": "VAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.79808629490906, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.97612428028818, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5011790999999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 249.0, 112.0, 83.0, 0.0, 0.0, 0.0 ], [ 112.0, 241.0, 107.0, 0.0, 0.0, 0.0 ], [ 83.0, 107.0, 185.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 78.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 142.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 113.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.3, -1.9, -1.3, 0.0, 0.0, 0.0 ], [ -1.9, 6.2, -2.8, 0.0, 0.0, 0.0 ], [ -1.3, -2.8, 7.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 140.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.72, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V4As4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.95272158, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19940.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19941", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19941" }, { "name": "ICSD", "value": "15464" }, { "name": "ICSD", "value": "24449" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19941" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sartorite", "Lead diarsenic sulfide" ], "chemicalFormula": "As2PbS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.851891019239325, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 664.3717667114379, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6015878237500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02463545464285577, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7649999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.214285714285714e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "As8Pb4S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -124.34029356, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19941.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19942", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19942" }, { "name": "ICSD", "value": "88718" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19942" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium phyllo-triselenogadolinioaurate" ], "chemicalFormula": "BaGdAuSe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.256705476323424, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 333.36772210054056, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5148223742968743, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9171, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1655845583333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Gd2Au2Se6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.71624021, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19942.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19943", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19943" }, { "name": "ICSD", "value": "153572" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19943" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium copper antimonide (1/1/2)" ], "chemicalFormula": "YCuSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.159028648148452, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 183.69158746569082, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6161911050000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 124.0, 49.0, 54.0, 0.0, 0.0, 0.0 ], [ 49.0, 124.0, 54.0, 0.0, 0.0, 0.0 ], [ 54.0, 54.0, 82.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 29.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 29.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 46.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.5, -1.8, -6.4, 0.0, 0.0, 0.0 ], [ -1.8, 11.5, -6.4, 0.0, 0.0, 0.0 ], [ -6.4, -6.4, 20.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 34.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 34.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.48, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y2Cu2Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.5609419, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19943.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19944", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19944" }, { "name": "ICSD", "value": "100790" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19944" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium lead oxide (3/1/1)" ], "chemicalFormula": "Sr3PbO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.692713728069952, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 141.78133490853617, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6074780882500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr3Pb1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.02264204, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19944.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19945", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19945" }, { "name": "ICSD", "value": "93403" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19945" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium magnesium germanide (2/1/2)" ], "chemicalFormula": "Gd2MgGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.905889802027556, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.79896048624425, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7611957029999985, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.83717212, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd4Mg2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.6887929, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19945.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19946", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19946" }, { "name": "ICSD", "value": "600457" }, { "name": "ICSD", "value": "103023" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19946" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper indium yttrium (2/1/1)", "Copper yttrium indide (2/1/1)" ], "chemicalFormula": "YInCu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.492702239941767, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.31568465117164, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32634155750000016, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y1In1Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.69278864, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19946.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19947", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19947" }, { "name": "ICSD", "value": "107351" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19947" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Platinum plutonium tin (1/2/2)" ], "chemicalFormula": "Pu2SnPt2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.325921717051285, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.0202497507118, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025157526249999763, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.590343037000002, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03602912, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pu4Sn2Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.31401313, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19947.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19948", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19948" }, { "name": "ICSD", "value": "44153" }, { "name": "ICSD", "value": "612819" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19948" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium palladium boride (1/3/1)" ], "chemicalFormula": "CeBPd3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.284715081225153, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.09130563704947, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4978283013333332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21591913666666684, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14964278, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1B1Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.62618271, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19948.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19949", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19949" }, { "name": "ICSD", "value": "99600" }, { "name": "ICSD", "value": "99601" }, { "name": "ICSD", "value": "99602" }, { "name": "ICSD", "value": "99603" }, { "name": "ICSD", "value": "99599" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19949" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicopper discandium catena-tetragermanate" ], "chemicalFormula": "Sc2Cu2Ge4O13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.3467977764698915, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 546.7052709192166, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3380185938690476, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0064634385714326115, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19099999999999984, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09693885238095239, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sc4Cu4Ge8O26", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -286.96015403, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19949.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1995", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1995" }, { "name": "ICSD", "value": "56163" }, { "name": "ICSD", "value": "618637" }, { "name": "ICSD", "value": "602766" }, { "name": "ICSD", "value": "618640" }, { "name": "ICSD", "value": "618647" }, { "name": "ICSD", "value": "17023" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1995" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium carbide (1/2)" ], "chemicalFormula": "PrC2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.5755605033080124, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 49.119923739696794, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10019788250000043, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017597602708335103, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.333333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr1C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.52995273, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1995.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19950", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19950" }, { "name": "ICSD", "value": "96129" }, { "name": "ICSD", "value": "95175" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19950" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium titanium silicide (2/3/4)" ], "chemicalFormula": "Dy2Ti3Si4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.9793832653125625, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 645.3364299149512, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8094247744444445, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.166666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_12_12", "name": "Space Group" }, { "scalars": 92, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "422", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy8Ti12Si16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -247.5161832, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19950.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19953", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19953" }, { "name": "ICSD", "value": "53352" }, { "name": "ICSD", "value": "629236" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19953" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium copper silicide (1/1/2)", "Copper zirconium silicide (1/1/2)" ], "chemicalFormula": "ZrSi2Cu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.613224863007159, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.80374440122063, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5268056987500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01908763531249935, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19459999999999944, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 229.0, 89.0, 87.0, 0.0, 0.0, 0.0 ], [ 89.0, 229.0, 87.0, 0.0, 0.0, 0.0 ], [ 87.0, 87.0, 182.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 109.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 109.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 109.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.7, -1.4, -2.0, 0.0, 0.0, 0.0 ], [ -1.4, 5.7, -2.0, 0.0, 0.0, 0.0 ], [ -2.0, -2.0, 7.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 129.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 128.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr2Si4Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.21139551, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19953.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19954", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19954" }, { "name": "ICSD", "value": "606753" }, { "name": "ICSD", "value": "823" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19954" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium chromium (8/5)", "Chromium aluminium (5/8)" ], "chemicalFormula": "Al8Cr5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.232632903388197, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 373.35574189231005, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.05678666576923009, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07347193130769192, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2706728153846154, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Al16Cr10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -157.82995391, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19954.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19955", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19955" }, { "name": "ICSD", "value": "62856" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19955" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper dicobalt(III) germanide" ], "chemicalFormula": "Co2CuGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.370351030564112, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 129.6207116783132, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17832184500000067, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10443174, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmma", "name": "Space Group" }, { "scalars": 51, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co4Cu2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.91211023, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19955.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19956", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19956" }, { "name": "ICSD", "value": "81876" }, { "name": "ICSD", "value": "79261" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19956" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium trioxofluoroindate", "Dibarium indium trioxide fluoride" ], "chemicalFormula": "Ba2InO3F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.978943914558088, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 253.55109285520993, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8853519471342857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0466999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4In2O6F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.78577202, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19956.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19957", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19957" }, { "name": "ICSD", "value": "39262" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19957" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum borogermanate" ], "chemicalFormula": "LaGeBO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.033159759659025, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 299.25716377523787, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.021797794010416, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0105, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3_1", "name": "Space Group" }, { "scalars": 144, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La3Ge3B3O15", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -184.70285102, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19957.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19958", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19958" }, { "name": "ICSD", "value": "76996" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19958" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead trigadolinium carbide" ], "chemicalFormula": "Gd3PbC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.914961714655301, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 193.97710257170593, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5306394512500006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5805323065000003, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.30709358, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd3Pb1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.57141543, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19958.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19959", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19959" }, { "name": "ICSD", "value": "88209" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19959" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium titanium germanide (1/1/1)" ], "chemicalFormula": "LuTiGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.12493662166293, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 120.77536108660344, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.699920748888888, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu2Ti2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.29349489, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19959.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1996", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1996" }, { "name": "ICSD", "value": "104520" }, { "name": "ICSD", "value": "640856" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1996" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iridium neodymium (3/1)" ], "chemicalFormula": "NdIr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 16.946284448132214, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.63913556038484, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14456669125000055, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3762894699999988, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd1Ir3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.94469561, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1996.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19961", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19961" }, { "name": "ICSD", "value": "102108" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19961" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium cobalt indium (1/1/5)" ], "chemicalFormula": "CeIn5Co", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.89702213996438, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 162.5711188209863, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2684955535714287, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10781834285714285, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1In5Co1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.53765545, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19961.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19962", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19962" }, { "name": "ICSD", "value": "658328" }, { "name": "ICSD", "value": "105792" }, { "name": "ICSD", "value": "649679" }, { "name": "ICSD", "value": "649678" }, { "name": "ICSD", "value": "105791" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19962" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Platinum tin (1/2)" ], "chemicalFormula": "Sn2Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.200400160325046, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.40799519626867, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4557487766666668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 129.0, 75.0, 75.0, 0.0, 0.0, 0.0 ], [ 75.0, 129.0, 75.0, 0.0, 0.0, 0.0 ], [ 75.0, 75.0, 129.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 22.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.5, -5.0, -5.0, 0.0, 0.0, 0.0 ], [ -5.0, 13.5, -5.0, 0.0, 0.0, 0.0 ], [ -5.0, -5.0, 13.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 45.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 45.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 45.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sn2Pt1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.44122042, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19962.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19963", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19963" }, { "name": "ICSD", "value": "103641" }, { "name": "ICSD", "value": "103642" }, { "name": "ICSD", "value": "633766" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19963" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron tin titanium (2/1/1)" ], "chemicalFormula": "TiFe2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.367354744238016, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.223329003482604, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26613594166666754, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.049599999999999866, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 318.0, 113.0, 113.0, 0.0, 0.0, 0.0 ], [ 113.0, 318.0, 113.0, 0.0, 0.0, 0.0 ], [ 113.0, 113.0, 318.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 108.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 108.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 108.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.9, -1.0, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, 3.9, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, -1.0, 3.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 181.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 181.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 181.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti1Fe2Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.894306, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19963.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19965", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19965" }, { "name": "ICSD", "value": "91785" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19965" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octapotassium dibarium hexauranate" ], "chemicalFormula": "K4BaU3O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.6295628897785175, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 353.9021036051832, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.227346063, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.034786396249998575, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9861000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.375e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Ba1U3O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.55115539, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19965.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19966", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19966" }, { "name": "ICSD", "value": "636489" }, { "name": "ICSD", "value": "104140" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19966" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium thallium (1/1)" ], "chemicalFormula": "GdTl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.455867616721623, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.4324572376285, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3995763574999991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.63244255, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd1Tl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.26552628, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19966.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19967", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19967" }, { "name": "ICSD", "value": "83987" }, { "name": "ICSD", "value": "83988" }, { "name": "ICSD", "value": "88270" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19967" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium manganese silicide (1/1/1)" ], "chemicalFormula": "LuMnSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.335781675579204, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.57320615896998, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5476134037931027, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7183877333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu4Mn4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.01462936, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19967.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19968", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19968" }, { "name": "ICSD", "value": "106332" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19968" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium copper indium (1/1/2)" ], "chemicalFormula": "CaIn2Cu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.087428580238705, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.81443725152008, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3247851650000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011699217499999914, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 90.0, 19.0, 38.0, 0.0, 0.0, 0.0 ], [ 19.0, 82.0, 31.0, 0.0, 0.0, 0.0 ], [ 38.0, 31.0, 91.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 47.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 32.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.7, -1.2, -5.3, 0.0, 0.0, 0.0 ], [ -1.2, 14.0, -4.2, 0.0, 0.0, 0.0 ], [ -5.3, -4.2, 14.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 43.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 21.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 31.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca2In4Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.679557, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19968.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19970", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19970" }, { "name": "ICSD", "value": "4201" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19970" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Trilithium copper(III) oxide" ], "chemicalFormula": "Li3CuO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.130960128379837, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 280.80956441630644, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7888354698214286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1780000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 122.0, 55.0, 55.0, 0.0, 0.0, 0.0 ], [ 55.0, 118.0, 62.0, 0.0, 0.0, 0.0 ], [ 55.0, 62.0, 118.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 59.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 29.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 29.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.3, -3.4, -3.4, 0.0, 0.0, 0.0 ], [ -3.4, 12.8, -5.1, 0.0, 0.0, 0.0 ], [ -3.4, -5.1, 12.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 34.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 34.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li12Cu4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -140.18776454, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19970.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19971", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19971" }, { "name": "ICSD", "value": "52994" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19971" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt zinc germanide (2/1/1)" ], "chemicalFormula": "ZnCo2Ge", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.972843974928661, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 47.36039841607441, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13512799375000029, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011999999999999567, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06935765, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zn1Co2Ge1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.65556683, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19971.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19973", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19973" }, { "name": "ICSD", "value": "106472" }, { "name": "ICSD", "value": "42373" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19973" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum cobalt germanide (1/1/3)", "Cobalt germanium lanthanum (1/3/1)" ], "chemicalFormula": "LaCoGe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.320617475564041, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 94.30672307083054, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6195669814999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4mm", "name": "Space Group" }, { "scalars": 107, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1Co1Ge3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.00191635, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19973.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19974", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19974" }, { "name": "ICSD", "value": "58282" }, { "name": "ICSD", "value": "605383" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19974" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver indium (1/2)" ], "chemicalFormula": "In2Ag", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.942449784230066, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 141.12493634236975, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.03978832999999978, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.0833333333333335e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In4Ag2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.78845102, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19974.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19975", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19975" }, { "name": "ICSD", "value": "90366" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19975" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium praseodymium(IV) oxide" ], "chemicalFormula": "Sr2PrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.180553870060912, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 243.69826049153826, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0841120849999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05494250964285996, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14654824285714288, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4Pr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.33612346, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19975.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19976", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19976" }, { "name": "ICSD", "value": "2217" }, { "name": "ICSD", "value": "2578" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19976" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium sulfide oxide (4/3/4)", "Dicerium cerium(IV) tetraoxide trisulfide" ], "chemicalFormula": "Ce4S3O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.9856261021864485, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 399.8506797938489, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.324600749744319, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19278149545454545, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce8S6O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -175.31605154, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19976.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19977", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19977" }, { "name": "ICSD", "value": "640545" }, { "name": "ICSD", "value": "640548" }, { "name": "ICSD", "value": "640549" }, { "name": "ICSD", "value": "59529" }, { "name": "ICSD", "value": "59530" }, { "name": "ICSD", "value": "640538" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19977" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium samarium (3/1)" ], "chemicalFormula": "SmIn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.01128358398822, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 102.56257902265543, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46268877500000016, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm1In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.73354685, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19977.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19979", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19979" }, { "name": "ICSD", "value": "81754" }, { "name": "ICSD", "value": "636821" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19979" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum nickel germanide (1/2/2)" ], "chemicalFormula": "La(NiGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.6137325060569525, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 87.58206088785498, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6946785554999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1Ni2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.19892983, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19979.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19981", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19981" }, { "name": "ICSD", "value": "53607" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19981" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium - HP" ], "chemicalFormula": "Gd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.935664719125582, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 131.61833548634215, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04925355249999974, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04925355249999974, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.42449205, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "scalars": "Gd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.20164677, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19981.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19983", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19983" }, { "name": "ICSD", "value": "54657" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19983" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium copper stannide (1/1/1)" ], "chemicalFormula": "TiCuSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.488608190633823, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 102.05586629441227, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22164483722222172, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009833901145829493, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 201.0, 97.0, 70.0, -0.0, -0.0, 0.0 ], [ 97.0, 201.0, 70.0, 0.0, -0.0, 0.0 ], [ 70.0, 70.0, 109.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 63.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 63.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 52.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.2, -2.4, -3.1, 0.0, 0.0, -0.0 ], [ -2.4, 7.2, -3.1, 0.0, 0.0, -0.0 ], [ -3.1, -3.1, 13.2, -0.0, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, 16.0, -0.0, -0.0 ], [ 0.0, 0.0, -0.0, -0.0, 16.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 19.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.48, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2Cu2Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.34290159, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19983.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19984", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19984" }, { "name": "ICSD", "value": "68649" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19984" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium boride (1/4)" ], "chemicalFormula": "TbB4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.4014362544806085, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 305.09138826356747, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5396132843333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.143845766, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01160662, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb4B16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.57071326, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19984.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19985", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19985" }, { "name": "ICSD", "value": "171212" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19985" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium indium hexaselenodiphosphate(IV)" ], "chemicalFormula": "TlIn(PSe3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.757190047069338, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 596.8268503516641, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.28440043327529807, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4263000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.165e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tl2In2P4Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.35926935, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19985.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19986", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19986" }, { "name": "ICSD", "value": "85914" }, { "name": "ICSD", "value": "85938" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19986" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium ruthenium germanide (1/1/1)" ], "chemicalFormula": "DyGeRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.84533208774174, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 226.82415815085702, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7241179083333323, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4Ge4Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.64451206, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19986.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19987", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19987" }, { "name": "ICSD", "value": "601258" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19987" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Protactinium antimonide (3/4)" ], "chemicalFormula": "Pa3Sb4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.145323696171332, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 386.3220430287199, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5299261421428564, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3897784142857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pa6Sb8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -97.40086691, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19987.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19988", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19988" }, { "name": "ICSD", "value": "249519" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19988" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium cobalt gallide (1/1/5)" ], "chemicalFormula": "SmGa5Co", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.349527043943692, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 126.05277409051402, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4623866457142855, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm1Ga5Co1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.21902814, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19988.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19989", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19989" }, { "name": "ICSD", "value": "102109" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19989" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium cobalt indium (2/1/8)" ], "chemicalFormula": "Ce2In8Co", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.779786519216876, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 268.4488918093485, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32229488772727294, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00016024272727310773, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1535961909090909, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2In8Co1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.30842097, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19989.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-1999", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-1999" }, { "name": "ICSD", "value": "240206" }, { "name": "ICSD", "value": "36145" }, { "name": "ICSD", "value": "16851" }, { "name": "ICSD", "value": "1944" }, { "name": "ICSD", "value": "20091" }, { "name": "ICSD", "value": "31102" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-1999" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Antimony oxide", "Senarmontite", "Tetraantimony oxide" ], "chemicalFormula": "Sb2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.104440959128897, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 379.33816545698505, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7590425007499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008896755500000353, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3407999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sb8O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.97434168, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-1999.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19990", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19990" }, { "name": "ICSD", "value": "27974" }, { "name": "ICSD", "value": "109327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19990" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium titanate" ], "chemicalFormula": "BaTiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.546801359664452, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 85.1642052386016, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.685642534083334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8205296559999997, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014399999999999746, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08631098000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba1Ti1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.95286283, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19990.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19991", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19991" }, { "name": "ICSD", "value": "418179" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19991" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Strontium palladium indide (1/1/4)" ], "chemicalFormula": "SrIn4Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.102605373910021, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 305.47945336828883, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46923248666666656, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4083333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 67.0, 29.0, 43.0, 0.0, 0.0, 0.0 ], [ 29.0, 88.0, 25.0, 0.0, 0.0, 0.0 ], [ 43.0, 25.0, 84.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 36.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 24.3, -5.0, -11.1, 0.0, 0.0, 0.0 ], [ -5.0, 13.4, -1.4, 0.0, 0.0, 0.0 ], [ -11.1, -1.4, 18.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 46.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 47.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.51, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr2In8Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.1166796, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19991.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19992", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19992" }, { "name": "ICSD", "value": "202585" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19992" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexalanthanum uranium(VI) oxide" ], "chemicalFormula": "La6UO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.568253407734327, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 319.41755162921737, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.9606740471052633, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9808999999999992, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.263157894736842e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La6U1O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.90063379, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19992.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19996", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19996" }, { "name": "ICSD", "value": "109155" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19996" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium dibarium niobium oxide" ], "chemicalFormula": "Ba2GdNbO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.471568167745232, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 159.29273923878833, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.43165372525, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6514, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.69621068, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Gd1Nb1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.78524768, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19996.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-19997", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-19997" }, { "name": "ICSD", "value": "402571" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-19997" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium nickel diindide" ], "chemicalFormula": "EuIn2Ni", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.940948172512209, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 184.14030956409627, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3871733537500006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7670647625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2In4Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.16106048, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-19997.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2" }, { "name": "ICSD", "value": "648673" }, { "name": "ICSD", "value": "648674" }, { "name": "ICSD", "value": "648675" }, { "name": "ICSD", "value": "648677" }, { "name": "ICSD", "value": "180870" }, { "name": "ICSD", "value": "648679" }, { "name": "ICSD", "value": "648680" }, { "name": "ICSD", "value": "180871" }, { "name": "ICSD", "value": "41517" }, { "name": "ICSD", "value": "64914" }, { "name": "ICSD", "value": "64915" }, { "name": "ICSD", "value": "64916" }, { "name": "ICSD", "value": "64918" }, { "name": "ICSD", "value": "64920" }, { "name": "ICSD", "value": "76148" }, { "name": "ICSD", "value": "64922" }, { "name": "ICSD", "value": "52251" }, { "name": "ICSD", "value": "77885" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Palladium (H-loaded)", "Palladium" ], "chemicalFormula": "Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.440397159711338, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 15.446539967610605, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.78e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 187.0, 147.0, 147.0, 0.0, 0.0, 0.0 ], [ 147.0, 187.0, 147.0, 0.0, 0.0, 0.0 ], [ 147.0, 147.0, 187.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 71.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 71.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 71.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.2, -7.6, -7.6, 0.0, 0.0, 0.0 ], [ -7.6, 17.2, -7.6, 0.0, 0.0, 0.0 ], [ -7.6, -7.6, 17.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 160.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 160.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 160.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.17273735, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20" }, { "name": "ICSD", "value": "655300" }, { "name": "ICSD", "value": "52708" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Beryllium - HT" ], "chemicalFormula": "Be", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9150106641519735, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 7.814619132036335, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08327765999999981, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08327765999999981, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -9e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "scalars": "Be1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -3.64632205, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-200", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-200" }, { "name": "ICSD", "value": "41938" }, { "name": "ICSD", "value": "653659" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-200" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum phosphide (1/7)" ], "chemicalFormula": "LaP7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.598777965296815, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 656.5449786415099, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4373253211458348, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8670999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La4P28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -185.04257942, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-200.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2000", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2000" }, { "name": "ICSD", "value": "629033" }, { "name": "ICSD", "value": "242" }, { "name": "ICSD", "value": "629028" }, { "name": "ICSD", "value": "25717" }, { "name": "ICSD", "value": "42118" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2000" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper selenide (1/2)", "Copper perselenide" ], "chemicalFormula": "CuSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.155328385990587, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.49091571302185, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0865124240625003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 117.0, 57.0, 42.0, 0.0, 0.0, 0.0 ], [ 57.0, 88.0, 47.0, 0.0, 0.0, 0.0 ], [ 42.0, 47.0, 87.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 35.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.8, -7.1, -2.3, 0.0, 0.0, 0.0 ], [ -7.1, 20.0, -7.5, 0.0, 0.0, 0.0 ], [ -2.3, -7.5, 16.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 42.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 61.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.47, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cu2Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.67469689, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2000.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20000", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20000" }, { "name": "ICSD", "value": "160053" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20000" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium nickel tin (1/2/2)" ], "chemicalFormula": "Nd(NiSn)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.223856973508715, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.53316346521618, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5336749740000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2Ni4Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.01707797, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20000.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20001", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20001" }, { "name": "ICSD", "value": "412012" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20001" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Strontium platinum stannide (1/1/1)" ], "chemicalFormula": "SrSnPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.910976545571549, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 299.21011104694395, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8621342250000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 106.0, 55.0, 35.0, 0.0, 0.0, 0.0 ], [ 55.0, 103.0, 61.0, 0.0, 0.0, 0.0 ], [ 35.0, 61.0, 119.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 39.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.1, -6.7, -0.5, 0.0, 0.0, 0.0 ], [ -6.7, 17.3, -6.9, 0.0, 0.0, 0.0 ], [ -0.5, -6.9, 12.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 25.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 42.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 41.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr4Sn4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.33907242, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20001.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20002", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20002" }, { "name": "ICSD", "value": "42534" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20002" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disilver iron tetrathiostannate", "Hocartite" ], "chemicalFormula": "FeAg2SnS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.619324212855796, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 186.4070895570889, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.57991451328125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08370450812499985, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5003040125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe1Ag2Sn1S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.63105511, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20002.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20003", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20003" }, { "name": "ICSD", "value": "606428" }, { "name": "ICSD", "value": "57566" }, { "name": "ICSD", "value": "606423" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20003" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium cerium copper (8/1/4)" ], "chemicalFormula": "Ce(Al2Cu)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.010665725302592, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 202.2049987058806, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3053297284615385, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010200000000001097, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03771733076923077, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Al8Cu4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.28881243, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20003.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20004", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20004" }, { "name": "ICSD", "value": "161966" }, { "name": "ICSD", "value": "161967" }, { "name": "ICSD", "value": "161968" }, { "name": "ICSD", "value": "618129" }, { "name": "ICSD", "value": "163506" }, { "name": "ICSD", "value": "163516" }, { "name": "ICSD", "value": "163517" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20004" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium indium carbide (2/1/1)", "Indium zirconium carbide (2/1/1)" ], "chemicalFormula": "Zr2InC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.89276181475205, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.01602913633104, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6993233734375002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0005316375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 250.0, 62.0, 57.0, 0.0, 0.0, 0.0 ], [ 62.0, 250.0, 57.0, 0.0, 0.0, 0.0 ], [ 57.0, 57.0, 216.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 71.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 71.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 94.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.4, -0.9, -0.9, 0.0, 0.0, -0.0 ], [ -0.9, 4.4, -0.9, 0.0, 0.0, -0.0 ], [ -0.9, -0.9, 5.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.2, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 14.2, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 10.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 118.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4In2C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.68437805, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20004.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20006", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20006" }, { "name": "ICSD", "value": "162073" }, { "name": "ICSD", "value": "162074" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20006" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilead hexafluorozincate - beta" ], "chemicalFormula": "ZnPb2F6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.2920732236170505, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 540.8761084051214, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.65685317496, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01954919027777713, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9227999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/ncm", "name": "Space Group" }, { "scalars": 138, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zn4Pb8F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -164.42973455, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20006.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20007", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20007" }, { "name": "ICSD", "value": "41920" }, { "name": "ICSD", "value": "637028" }, { "name": "ICSD", "value": "637013" }, { "name": "ICSD", "value": "637015" }, { "name": "ICSD", "value": "637017" }, { "name": "ICSD", "value": "41918" }, { "name": "ICSD", "value": "41919" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20007" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Germanium manganese nickel (1/1/1)", "Nickel manganese germanide (1/1/1)" ], "chemicalFormula": "MnNiGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.865307260191268, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 157.30395472732698, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2608727554597697, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9982072999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 175.0, 96.0, 125.0, 0.0, 0.0, 0.0 ], [ 96.0, 263.0, 115.0, 0.0, 0.0, 0.0 ], [ 125.0, 115.0, 202.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 69.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 88.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 60.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.6, -1.3, -5.8, 0.0, 0.0, 0.0 ], [ -1.3, 5.2, -2.1, 0.0, 0.0, 0.0 ], [ -5.8, -2.1, 9.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 144.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn4Ni4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.36740324, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20007.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20009", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20009" }, { "name": "ICSD", "value": "170176" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20009" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipraseodymium sodium osmium oxide" ], "chemicalFormula": "NaPr2OsO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.218179118988397, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 271.9330573810421, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.755406926250001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6706000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30000177, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2Pr4Os2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -150.08118611, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20009.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2001", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2001" }, { "name": "ICSD", "value": "642074" }, { "name": "ICSD", "value": "104731" }, { "name": "ICSD", "value": "642070" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2001" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum thallium (1/3)" ], "chemicalFormula": "LaTl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.575891727275682, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 118.08150507170024, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3436318818750004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.475e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La1Tl3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.40042475, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2001.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20010", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20010" }, { "name": "ICSD", "value": "82553" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20010" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium copper germanide (1/1/1)" ], "chemicalFormula": "DyCuGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.725695142390443, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 113.6825708586308, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6897198433333328, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy2Cu2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.77977753, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20010.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20011", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20011" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20011" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "NaSbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.5755694180294375, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 279.8038676209136, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.02425629875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05460057500000026, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4933999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.8e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4Sb4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.03269226, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20011.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20012", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20012" }, { "name": "ICSD", "value": "44331" }, { "name": "ICSD", "value": "162196" }, { "name": "ICSD", "value": "162197" }, { "name": "ICSD", "value": "162198" }, { "name": "ICSD", "value": "640411" }, { "name": "ICSD", "value": "640412" }, { "name": "ICSD", "value": "640413" }, { "name": "ICSD", "value": "640414" }, { "name": "ICSD", "value": "640415" }, { "name": "ICSD", "value": "640421" }, { "name": "ICSD", "value": "640424" }, { "name": "ICSD", "value": "640427" }, { "name": "ICSD", "value": "640428" }, { "name": "ICSD", "value": "640429" }, { "name": "ICSD", "value": "640431" }, { "name": "ICSD", "value": "44980" }, { "name": "ICSD", "value": "640439" }, { "name": "ICSD", "value": "640440" }, { "name": "ICSD", "value": "640441" }, { "name": "ICSD", "value": "640442" }, { "name": "ICSD", "value": "640443" }, { "name": "ICSD", "value": "24519" }, { "name": "ICSD", "value": "53966" }, { "name": "ICSD", "value": "181198" }, { "name": "ICSD", "value": "41445" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20012" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium antimonide - nanocrystalline", "Indium antimonide", "Indium antimonide (1/1)" ], "chemicalFormula": "InSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.384060024185758, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 72.96482117354348, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13069554500000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 51.0, 27.0, 27.0, 0.0, 0.0, 0.0 ], [ 27.0, 51.0, 27.0, 0.0, 0.0, 0.0 ], [ 27.0, 27.0, 51.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 26.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 26.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 31.1, -10.9, -10.9, 0.0, 0.0, 0.0 ], [ -10.9, 31.1, -10.9, 0.0, 0.0, 0.0 ], [ -10.9, -10.9, 31.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 39.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 39.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 39.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.73, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.10728336, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20012.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20015", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20015" }, { "name": "ICSD", "value": "81063" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20015" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead diarsenate(V)" ], "chemicalFormula": "As2PbO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.295911725880837, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.48863346698553, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7539710319444444, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1358, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7555555555555558e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31m", "name": "Space Group" }, { "scalars": 162, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "As2Pb1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.20145128, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20015.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20017", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20017" }, { "name": "ICSD", "value": "28638" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20017" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium hexanitro(III)iridate(III)" ], "chemicalFormula": "K3Ir(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.426634964507246, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 283.7536260833881, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28241469503272687, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5438474199189383, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00018788181818181818, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K3Ir1N6O12", "name": "Full Formula" }, { "scalars": "superoxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.46379559, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20017.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2002", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2002" }, { "name": "ICSD", "value": "53337" }, { "name": "ICSD", "value": "628989" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2002" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper antimonide (3/1)", "Copper(I) antimonide (3/1) - HT" ], "chemicalFormula": "Cu3Sb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.598247603100853, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.33194922829129, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1735560025000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17355600250000158, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cu3Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.72654262, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2002.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20020", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20020" }, { "name": "ICSD", "value": "93155" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20020" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium copper antimonide (1/1/2)" ], "chemicalFormula": "NdCuSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.701422385068078, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 194.61716599564048, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6694439549999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13510000000000044, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2Cu2Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.58401641, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20020.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20021", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20021" }, { "name": "ICSD", "value": "168674" }, { "name": "ICSD", "value": "168675" }, { "name": "ICSD", "value": "168676" }, { "name": "ICSD", "value": "152349" }, { "name": "ICSD", "value": "630317" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20021" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium stannide (1/2)", "Dysprosium distannide" ], "chemicalFormula": "DySn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.410126803149245, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 157.92454521319428, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5891017966666663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy2Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.77121386, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20021.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20022", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20022" }, { "name": "ICSD", "value": "414509" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20022" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium iridium germanide" ], "chemicalFormula": "CeGeIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.330586837981022, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 237.40109424869297, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8735281441666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0003789833333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Ge4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.20075675, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20022.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20023", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20023" }, { "name": "ICSD", "value": "59487" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20023" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium praseodymium (1/1)" ], "chemicalFormula": "PrIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.096953263258603, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 59.83446405395191, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4962238850000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr1In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.49242238, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20023.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20024", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20024" }, { "name": "ICSD", "value": "416545" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20024" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum copper stannide (1/1/1)" ], "chemicalFormula": "LaCuSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.040413584193101, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 151.49710013000475, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6008507791666672, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.333333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Cu2Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.67340476, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20024.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20025", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20025" }, { "name": "ICSD", "value": "152909" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20025" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Manganese digallium sulfide" ], "chemicalFormula": "Mn(GaS2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3830528247886154, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 158.36672440515375, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0455596839470442, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1795, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7142856571428571, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, -0.85714, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.047315, -0.01984, 0.0 ], [ 0.0, 0.0, 0.0, 0.01984, -0.047315, 0.0 ], [ 0.032585, -0.032585, 0.0, 0.0, 0.0, -0.15785 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.048602, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Mn1Ga2S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.39760103, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20025.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20026", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20026" }, { "name": "ICSD", "value": "109358" }, { "name": "ICSD", "value": "624791" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20026" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium cobalt (2/1)", "Cobalt plutonium (1/2)" ], "chemicalFormula": "Pu2Co", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.917999884805115, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 182.63920052904209, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15488911152777815, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22975290517361202, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021086766666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu6Co3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -105.92683661, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20026.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20027", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20027" }, { "name": "ICSD", "value": "42904" }, { "name": "ICSD", "value": "633072" }, { "name": "ICSD", "value": "15027" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20027" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron phosphide (1/2)" ], "chemicalFormula": "FeP2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.133121522258131, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 76.21057473768121, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5397689803968255, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4338999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 404.0, 84.0, 114.0, 0.0, 0.0, 0.0 ], [ 84.0, 471.0, 29.0, 0.0, 0.0, 0.0 ], [ 114.0, 29.0, 314.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 96.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 194.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 193.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.8, -0.4, -1.0, 0.0, 0.0, 0.0 ], [ -0.4, 2.2, -0.0, 0.0, 0.0, 0.0 ], [ -1.0, -0.0, 3.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 154.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 183.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 161.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.52, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe2P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.78139791, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20027.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20030", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20030" }, { "name": "ICSD", "value": "107358" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20030" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt indium uranium (2/1/2)" ], "chemicalFormula": "U2InCo2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.959741190106266, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.62307524459217, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1242531569999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01293105700000119, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11529808, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4In2Co4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.30329239, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20030.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20033", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20033" }, { "name": "ICSD", "value": "104561" }, { "name": "ICSD", "value": "641051" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20033" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iridium stannide (1/1)", "Iridium tin (1/1)" ], "chemicalFormula": "SnIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.928439662088653, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 79.87141504845067, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2246385024999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 190.0, 132.0, 120.0, 0.0, 0.0, 0.0 ], [ 132.0, 190.0, 120.0, 0.0, 0.0, 0.0 ], [ 120.0, 120.0, 284.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 93.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 93.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 29.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.9, -6.4, -1.9, 0.0, 0.0, -0.0 ], [ -6.4, 10.9, -1.9, 0.0, 0.0, -0.0 ], [ -1.9, -1.9, 5.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 10.8, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 34.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 155.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 156.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.62, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sn2Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.65079685, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20033.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20034", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20034" }, { "name": "ICSD", "value": "619484" }, { "name": "ICSD", "value": "58918" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20034" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium lead (1/1)" ], "chemicalFormula": "CaPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.784425254157306, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 121.04628702495462, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5291271774999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca2Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.51419567, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20034.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20036", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20036" }, { "name": "ICSD", "value": "636328" }, { "name": "ICSD", "value": "636332" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20036" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium sulfide (3/4)" ], "chemicalFormula": "Gd3S4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.679215333311156, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 298.3404212228877, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4419533194642864, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005399415357127069, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8932763071428576, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd6S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -146.50068623, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20036.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20037", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20037" }, { "name": "ICSD", "value": "411076" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20037" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium rhodium indium (1/1/1)" ], "chemicalFormula": "PrInRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.567987617414715, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 208.51605165053226, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7016475800000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5777777777777778e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr3In3Rh3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.86250631, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20037.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20038", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20038" }, { "name": "ICSD", "value": "47200" }, { "name": "ICSD", "value": "55938" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20038" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium(II) dicobalt phosphide", "Europium cobalt phosphide (1/2/2)" ], "chemicalFormula": "Eu(CoP)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.000405888262583, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 78.69974228907533, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8935191562380951, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5193514000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1Co2P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.80967503, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20038.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2004", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2004" }, { "name": "ICSD", "value": "44480" }, { "name": "ICSD", "value": "660302" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2004" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper antimonide (10/3) - delta'" ], "chemicalFormula": "Cu10Sb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.785313863012428, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 378.3058285026895, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06655095076923072, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0665509507692299, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cu20Sb6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.99189976, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2004.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20040", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20040" }, { "name": "ICSD", "value": "44241" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20040" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium palladium boride (1/3/1)" ], "chemicalFormula": "EuBPd3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.548397237198188, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.82955368320114, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5025149503333338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03790742392856927, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16059999999999963, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3619676, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1B1Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.02088865, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20040.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20041", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20041" }, { "name": "ICSD", "value": "71481" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20041" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead strontium europium copper oxide (2/2/1/3/8)" ], "chemicalFormula": "EuSr2Cu3(PbO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.391530335457562, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.186824133906, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9628473521874996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.026242427499993504, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08960000000000079, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.384398775, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Sr2Eu1Cu3Pb2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.64767357, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20041.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20042", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20042" }, { "name": "ICSD", "value": "654688" }, { "name": "ICSD", "value": "25355" }, { "name": "ICSD", "value": "42419" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20042" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium indium sulfide - HP III", "Thallium indium sulfide - high-pressure phase III", "Indium thallium sulfide" ], "chemicalFormula": "TlInS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.401617344606787, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 198.8674139743121, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8546645045312502, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012507273437500466, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4748000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.13375e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl2In2S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.8715322, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20042.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20043", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20043" }, { "name": "ICSD", "value": "86112" }, { "name": "ICSD", "value": "86113" }, { "name": "ICSD", "value": "86114" }, { "name": "ICSD", "value": "85996" }, { "name": "ICSD", "value": "86111" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20043" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium rhodium germanide (1/1/1)" ], "chemicalFormula": "ErGeRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.177013286852205, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 223.7356672332745, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.997138511666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Ge4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.13227624, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20043.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20044", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20044" }, { "name": "ICSD", "value": "68147" }, { "name": "ICSD", "value": "610773" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20044" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum nickel arsenide (1/2/2)" ], "chemicalFormula": "La(NiAs)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.80783320223877, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.75055387716367, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8774570704999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Ni4As4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.36694221, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20044.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20047", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20047" }, { "name": "ICSD", "value": "73033" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20047" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium palladium silicide (1/2/2)" ], "chemicalFormula": "Pu(SiPd)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.075449613227514, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.54955015434257, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32584804337499945, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24011790147058854, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001900000000000901, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020431360000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pu1Si2Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.15721905, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20047.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20048", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20048" }, { "name": "ICSD", "value": "85896" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20048" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium nickel phosphide (1/4/2)" ], "chemicalFormula": "U(Ni2P)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.849689946115364, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 180.30481148562097, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6657246780272104, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01364435, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Ni8P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -99.74663733, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20048.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20049", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20049" }, { "name": "ICSD", "value": "166456" }, { "name": "ICSD", "value": "632441" }, { "name": "ICSD", "value": "247248" }, { "name": "ICSD", "value": "247089" }, { "name": "ICSD", "value": "42327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20049" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron lithium phosphide (1/1/1)", "Lithium iron phosphide (1/1/1)", "Iron lithium phosphide", "Lithium iron phosphide" ], "chemicalFormula": "LiFeP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.874795613057892, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 80.36126266893793, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6576277910317465, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 179.0, 46.0, 42.0, 0.0, 0.0, 0.0 ], [ 46.0, 179.0, 42.0, 0.0, 0.0, 0.0 ], [ 42.0, 42.0, 118.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 35.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 35.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 88.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.3, -1.2, -1.8, 0.0, 0.0, 0.0 ], [ -1.2, 6.3, -1.8, 0.0, 0.0, 0.0 ], [ -1.8, -1.8, 9.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 28.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.76, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li2Fe2P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.49589907, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20049.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20050", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20050" }, { "name": "ICSD", "value": "37073" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20050" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium phosphide (1/3)" ], "chemicalFormula": "InP3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.15665702829481, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 165.97913538479423, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.06349500357142901, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05025384095238028, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1525e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In2P6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.382174, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20050.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20051", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20051" }, { "name": "ICSD", "value": "55453" }, { "name": "ICSD", "value": "55455" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20051" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium platinum boride (1/4/1)" ], "chemicalFormula": "CeBPt4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.380299638513982, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.0882094019637, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7710595352777775, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.012759516666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2B2Pt8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.92911857, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20051.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20054", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20054" }, { "name": "ICSD", "value": "95144" }, { "name": "ICSD", "value": "93333" }, { "name": "ICSD", "value": "95142" }, { "name": "ICSD", "value": "95143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20054" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium platinum germanide (1/1/2)" ], "chemicalFormula": "TbGe2Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.51666780160613, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 315.3430018543215, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.879621713541666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Ge8Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.78184343, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20054.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20055", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20055" }, { "name": "ICSD", "value": "57440" }, { "name": "ICSD", "value": "647207" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20055" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium antimonide (1/1) - HP", "Neptunium antimonide (1/1)" ], "chemicalFormula": "NpSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.487137962140428, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.72208382303701, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17336591437499926, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012294007500001314, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.130265425, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np2Sb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.82586385, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20055.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20058", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20058" }, { "name": "ICSD", "value": "240056" }, { "name": "ICSD", "value": "240057" }, { "name": "ICSD", "value": "240058" }, { "name": "ICSD", "value": "240059" }, { "name": "ICSD", "value": "240060" }, { "name": "ICSD", "value": "240061" }, { "name": "ICSD", "value": "240062" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20058" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium palladium aluminium (1/1/1)", "Gadolinium palladium aluminium (1/1/1) - LT" ], "chemicalFormula": "GdAlPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.839915249429347, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 184.68497819372382, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8499726672222212, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0058000000000006935, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3836228777777775, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd3Al3Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.71095204, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20058.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20059", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20059" }, { "name": "ICSD", "value": "53716" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20059" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese zirconium germanide (1/1/1)" ], "chemicalFormula": "ZrMnGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.234834751443837, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 200.8777389943204, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5685612704597697, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03480000000000061, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.842688875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 190.0, 55.0, 62.0, 0.0, 0.0, 0.0 ], [ 55.0, 204.0, 74.0, 0.0, 0.0, 0.0 ], [ 62.0, 74.0, 128.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 83.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 107.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 73.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.4, -0.8, -2.7, 0.0, 0.0, 0.0 ], [ -0.8, 6.3, -3.3, 0.0, 0.0, 0.0 ], [ -2.7, -3.3, 11.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.68, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4Mn4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.14683918, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20059.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2006", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2006" }, { "name": "ICSD", "value": "104592" }, { "name": "ICSD", "value": "641163" }, { "name": "ICSD", "value": "641151" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2006" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iridium vanadium (1/3)" ], "chemicalFormula": "V3Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.446567866294636, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.69245544440173, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4909070900000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 450.0, 133.0, 133.0, 0.0, 0.0, 0.0 ], [ 133.0, 450.0, 133.0, -0.0, 0.0, 0.0 ], [ 133.0, 133.0, 450.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 102.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 102.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 102.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.6, -0.6, -0.6, 0.0, -0.0, -0.0 ], [ -0.6, 2.6, -0.6, 0.0, 0.0, -0.0 ], [ -0.6, -0.6, 2.6, -0.0, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, 9.8, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 0.0, 9.8, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 9.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 239.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 122.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 239.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 239.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V6Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.12687854, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2006.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20061", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20061" }, { "name": "ICSD", "value": "637640" }, { "name": "ICSD", "value": "76141" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20061" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Platinum germanide", "Platinum germanide (2/1)" ], "chemicalFormula": "GePt2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 16.172205007567694, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 142.5613940567562, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3544846605555547, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.031980202638889565, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.111111111111111e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 212.0, 171.0, 161.0, 0.0, 0.0, 0.0 ], [ 171.0, 212.0, 161.0, 0.0, 0.0, 0.0 ], [ 161.0, 161.0, 191.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 63.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 63.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 16.5, -7.5, -7.7, 0.0, 0.0, -0.0 ], [ -7.5, 16.5, -7.7, 0.0, 0.0, -0.0 ], [ -7.7, -7.7, 18.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 15.8, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 47.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 176.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 178.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.72, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ge3Pt6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.38765994, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20061.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20063", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20063" }, { "name": "ICSD", "value": "654222" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20063" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3Ce5Ge4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.8164174004761895, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 288.9070423271804, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31716736583333355, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2029291698289475, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000600000000000378, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.06280731666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Amm2", "name": "Space Group" }, { "scalars": 38, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li3Ce5Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.72507275, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20063.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20064", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20064" }, { "name": "ICSD", "value": "110148" }, { "name": "ICSD", "value": "657002" }, { "name": "ICSD", "value": "629709" }, { "name": "ICSD", "value": "629710" }, { "name": "ICSD", "value": "103185" }, { "name": "ICSD", "value": "103186" }, { "name": "ICSD", "value": "163705" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20064" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium gallium (1/2) - phi", "Dysprosium gallium (1/2)" ], "chemicalFormula": "DyGa2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.894283864287137, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 63.51343499421305, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6448813299999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.031700000000000284, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1Ga2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.59547362, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20064.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20066", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20066" }, { "name": "ICSD", "value": "31077" }, { "name": "ICSD", "value": "16428" }, { "name": "ICSD", "value": "31090" }, { "name": "ICSD", "value": "31085" }, { "name": "ICSD", "value": "59378" }, { "name": "ICSD", "value": "22398" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20066" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Carbon dioxide" ], "chemicalFormula": "CO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4961165197428394, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 195.3844815678148, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7885398879166654, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.6332, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0010728333333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 8.0, 3.0, 3.0, 0.0, 0.0, 0.0 ], [ 3.0, 8.0, 3.0, 0.0, 0.0, 0.0 ], [ 3.0, 3.0, 8.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 3.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 3.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 3.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 154.9, -43.1, -43.1, 0.0, 0.0, 0.0 ], [ -43.1, 154.9, -43.1, 0.0, 0.0, 0.0 ], [ -43.1, -43.1, 154.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 364.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 364.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 364.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "C4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.23027633, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20066.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20067", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20067" }, { "name": "ICSD", "value": "49746" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20067" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentasodium hexaoxoosmate" ], "chemicalFormula": "Na5OsO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.4633867024156375, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.25148888139753, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8160634339583333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08654886666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na5Os1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.9738541, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20067.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20070", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20070" }, { "name": "ICSD", "value": "90209" }, { "name": "ICSD", "value": "154852" }, { "name": "ICSD", "value": "88965" }, { "name": "ICSD", "value": "88172" }, { "name": "ICSD", "value": "90392" }, { "name": "ICSD", "value": "96283" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20070" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium titanium germanide (1/1/1)" ], "chemicalFormula": "GdTiGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.066318147485635, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 130.54218603058862, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6757775955555552, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008156561666666562, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010000000000000675, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.92630405, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2Ti2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.29576548, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20070.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20071", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20071" }, { "name": "ICSD", "value": "53424" }, { "name": "ICSD", "value": "102658" }, { "name": "ICSD", "value": "604033" }, { "name": "ICSD", "value": "53422" }, { "name": "ICSD", "value": "44720" }, { "name": "ICSD", "value": "44498" }, { "name": "ICSD", "value": "43578" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20071" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium", "Europium - alpha" ], "chemicalFormula": "Eu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.055183384128617, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 49.91750395902626, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10082270499999879, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10082270499999879, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.3433736, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "scalars": "Eu1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.21075255, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20071.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20072", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20072" }, { "name": "ICSD", "value": "18102" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20072" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper(I) lanthanum oxide" ], "chemicalFormula": "LaCuO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.324352043899174, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.11946978037409, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7056373900000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5161999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1Cu1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.31361001, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20072.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20074", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20074" }, { "name": "ICSD", "value": "58687" }, { "name": "ICSD", "value": "414235" }, { "name": "ICSD", "value": "59543" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20074" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium diindide", "Strontium indium (1/2)", "Indium strontium (2/1)" ], "chemicalFormula": "SrIn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.762914634528202, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 182.82968578586463, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.47294676500000027, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr2In4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.09184489, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20074.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20075", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20075" }, { "name": "ICSD", "value": "54278" }, { "name": "ICSD", "value": "602123" }, { "name": "ICSD", "value": "104982" }, { "name": "ICSD", "value": "104984" }, { "name": "ICSD", "value": "643771" }, { "name": "ICSD", "value": "643772" }, { "name": "ICSD", "value": "643773" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20075" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese terbium (2/1)" ], "chemicalFormula": "TbMn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.345487923076464, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 95.5231565895405, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16246627852490528, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16246627852490292, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8070198666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb2Mn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.91587965, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20075.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20077", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20077" }, { "name": "ICSD", "value": "87354" }, { "name": "ICSD", "value": "652123" }, { "name": "ICSD", "value": "82295" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20077" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium selenide - beta", "Uranium selenide" ], "chemicalFormula": "USe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.325669016205206, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 282.0124002428175, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0922831540624998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010629685897434626, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6664574916666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U4Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.20074632, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20077.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20078", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20078" }, { "name": "ICSD", "value": "23760" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20078" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead lead(IV) oxide" ], "chemicalFormula": "Pb2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.424444247965157, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 325.8888006117179, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4149749887500007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00935253074999931, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0687000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pb8O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.69950176, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20078.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20079", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20079" }, { "name": "ICSD", "value": "87825" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20079" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium plumbate" ], "chemicalFormula": "CaPbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.879392111801101, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 285.0935748836737, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1950029972500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0020681349999964738, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9331999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4880000000000002e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4Pb4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -117.49428889, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20079.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2008", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2008" }, { "name": "ICSD", "value": "42114" }, { "name": "ICSD", "value": "42723" }, { "name": "ICSD", "value": "610471" }, { "name": "ICSD", "value": "42603" }, { "name": "ICSD", "value": "41805" }, { "name": "ICSD", "value": "94062" }, { "name": "ICSD", "value": "65168" }, { "name": "ICSD", "value": "610453" }, { "name": "ICSD", "value": "610456" }, { "name": "ICSD", "value": "41724" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2008" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron arsenide (1/2)", "Loellingite" ], "chemicalFormula": "FeAs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.4241341143472495, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0116087424594, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2605374700000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2801999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 288.0, 68.0, 81.0, 0.0, 0.0, 0.0 ], [ 68.0, 349.0, 26.0, 0.0, 0.0, 0.0 ], [ 81.0, 26.0, 232.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 68.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 132.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 148.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.0, -0.7, -1.3, 0.0, 0.0, 0.0 ], [ -0.7, 3.0, -0.1, 0.0, 0.0, 0.0 ], [ -1.3, -0.1, 4.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 134.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 135.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.53, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe2As4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.11756534, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2008.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20082", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20082" }, { "name": "ICSD", "value": "89614" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20082" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium rhodium arsenide (1/6/4)" ], "chemicalFormula": "Yb(As2Rh3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.321160524525775, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 175.39230297720644, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6999676681818182, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0907, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.636363636363636e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6m2", "name": "Space Group" }, { "scalars": 187, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb1As4Rh6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.95607889, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20082.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20083", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20083" }, { "name": "ICSD", "value": "86391" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20083" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Scandium copper silicide (1/1/1)" ], "chemicalFormula": "ScSiCu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.808727261718648, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 188.66423600293822, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6612053874999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007649391388883764, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 201.0, 56.0, 57.0, 0.0, 0.0, 0.0 ], [ 56.0, 167.0, 116.0, 0.0, 0.0, 0.0 ], [ 57.0, 116.0, 177.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 88.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 69.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 62.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.6, -1.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, 11.2, -7.0, 0.0, 0.0, 0.0 ], [ -1.1, -7.0, 10.6, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.4, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 14.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.89, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc4Si4Cu4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.35314817, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20083.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20084", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20084" }, { "name": "ICSD", "value": "636265" }, { "name": "ICSD", "value": "108506" }, { "name": "ICSD", "value": "636255" }, { "name": "ICSD", "value": "104127" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20084" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium rhodium (1/2)" ], "chemicalFormula": "GdRh2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.997496532459472, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.63893817429631, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7241080116666664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027899999999999814, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.339856483333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd2Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.94098424, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20084.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20085", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20085" }, { "name": "ICSD", "value": "154047" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20085" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum titanium germanide (1/1/3)" ], "chemicalFormula": "LaTiGe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.508002994422584, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 206.51729817781012, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7185352538333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Ti2Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.5696513, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20085.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20086", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20086" }, { "name": "ICSD", "value": "643737" }, { "name": "ICSD", "value": "247482" }, { "name": "ICSD", "value": "24571" }, { "name": "ICSD", "value": "171198" }, { "name": "ICSD", "value": "102799" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20086" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese tin (1/2)", "Manganese tin (1:2)", "Manganese stannide (1/2)", "Manganese distannide" ], "chemicalFormula": "MnSn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.132836921729023, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.38562576925723, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014233469540230933, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014233469540229748, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7471150666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 145.0, 30.0, 30.0, 0.0, 0.0, 0.0 ], [ 30.0, 141.0, 15.0, 0.0, 0.0, 0.0 ], [ 30.0, 15.0, 141.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 59.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 35.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 35.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.5, -1.5, -1.5, 0.0, 0.0, 0.0 ], [ -1.5, 7.4, -0.5, 0.0, 0.0, 0.0 ], [ -1.5, -0.5, 7.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn2Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.2715612, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20086.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20087", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20087" }, { "name": "ICSD", "value": "81502" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20087" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium samarium tantalum dicopper oxide" ], "chemicalFormula": "Sr2SmTa(CuO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.929245910859153, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 182.51981676057105, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.789866598571428, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021010181026783314, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Sr2Sm1Ta1Cu2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.06111259, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20087.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20088", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20088" }, { "name": "ICSD", "value": "74859" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20088" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasodium plumbate" ], "chemicalFormula": "Na4PbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.1288786521359615, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 292.10633083964643, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6296758088888892, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2998000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011325477777777778, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8Pb2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.10314053, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20088.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20089", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20089" }, { "name": "ICSD", "value": "631892" }, { "name": "ICSD", "value": "631873" }, { "name": "ICSD", "value": "631906" }, { "name": "ICSD", "value": "631908" }, { "name": "ICSD", "value": "631877" }, { "name": "ICSD", "value": "631878" }, { "name": "ICSD", "value": "631879" }, { "name": "ICSD", "value": "631905" }, { "name": "ICSD", "value": "631883" }, { "name": "ICSD", "value": "631884" }, { "name": "ICSD", "value": "631885" }, { "name": "ICSD", "value": "631889" }, { "name": "ICSD", "value": "631890" }, { "name": "ICSD", "value": "150964" }, { "name": "ICSD", "value": "103477" }, { "name": "ICSD", "value": "103478" }, { "name": "ICSD", "value": "108441" }, { "name": "ICSD", "value": "631865" }, { "name": "ICSD", "value": "631899" }, { "name": "ICSD", "value": "631868" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20089" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium iron (1/2)", "Iron gadolinium (2/1)", "Iron gadolinium (2/1)" ], "chemicalFormula": "GdFe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.101615137674896, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 98.13320617461859, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0714653649999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010899999999999466, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1917514999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd2Fe4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.47223928, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20089.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20091", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20091" }, { "name": "ICSD", "value": "107361" }, { "name": "ICSD", "value": "106860" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20091" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium nickel neptunium (2/1/2)", "Indium nickel neptunium (1/2/2)" ], "chemicalFormula": "Np2InNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.068510659920639, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 194.33724502418963, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04216358149999877, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14847897218333284, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.50812241, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Np4In2Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.89751639, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20091.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20092", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20092" }, { "name": "ICSD", "value": "203122" }, { "name": "ICSD", "value": "203123" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20092" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium tantalum oxide (.3/1/3)" ], "chemicalFormula": "EuTa2O6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.027066262254019, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 126.15940329951103, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4768336236111117, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015674984999925812, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7586788111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1Ta2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.70937526, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20092.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20095", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20095" }, { "name": "ICSD", "value": "182631" }, { "name": "ICSD", "value": "631247" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20095" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium iron phosphide (1/2/2)" ], "chemicalFormula": "Eu(FeP)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.9511887330237805, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 77.78151681744389, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8941116562380955, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.36780586, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1Fe2P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.5145547, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20095.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20097", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20097" }, { "name": "ICSD", "value": "77234" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20097" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Platinum lead carbide (3/1/1)" ], "chemicalFormula": "Pt3PbC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 16.250754235540732, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 82.20182303423394, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37946113025000017, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4554500142499993, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pt3Pb1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.19284099, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20097.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20098", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20098" }, { "name": "ICSD", "value": "66544" }, { "name": "ICSD", "value": "27113" }, { "name": "ICSD", "value": "62036" }, { "name": "ICSD", "value": "66543" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20098" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium catena-plumbate", "Dibarium lead(IV) oxide", "Dibarium oxoplumbate(IV)" ], "chemicalFormula": "Ba2PbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.9899602478385665, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 129.67281568881637, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.385308395, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2232000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Pb1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.18384961, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20098.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-201", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-201" }, { "name": "ICSD", "value": "43032" }, { "name": "ICSD", "value": "173032" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-201" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentayttrium triantimonide", "Ytterbium antimonide (5/3)" ], "chemicalFormula": "Yb5Sb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.320565547736173, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 491.13486812636245, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9742472756250002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.096735875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb10Sb6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.62037189, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-201.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20101", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20101" }, { "name": "ICSD", "value": "153764" }, { "name": "ICSD", "value": "281213" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20101" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium silicide (5/4)" ], "chemicalFormula": "Yb5Si4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.147807868895386, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 908.3884556975572, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4601673422222221, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03483193333333379, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb20Si16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -133.94476416, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20101.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20102", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20102" }, { "name": "ICSD", "value": "78845" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20102" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium tetraoxodipalladate" ], "chemicalFormula": "Gd(PdO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.23795843070121, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 174.99951255814332, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.976955705714286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14559999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9808631857142858, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2Pd4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.43356312, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20102.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20103", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20103" }, { "name": "ICSD", "value": "415510" }, { "name": "ICSD", "value": "59503" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20103" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium platinum indide", "Indium platinum thulium (1/1/1)" ], "chemicalFormula": "TmInPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.340152040639714, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 193.30219616513983, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0074145261111112, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.322222222222222e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm3In3Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.83583241, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20103.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20104", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20104" }, { "name": "ICSD", "value": "1034" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20104" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium phyllo-dithiotriargentate" ], "chemicalFormula": "RbAg3S2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.4554813555948884, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 352.7210373011181, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4716261230208338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14455482361110938, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4160999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Ag6S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.438324, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20104.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20106", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20106" }, { "name": "ICSD", "value": "36020" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20106" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium lithium antimonide (1/2/2)" ], "chemicalFormula": "Li2NdSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.669172069365239, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 235.28849935253422, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7260033880000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10670769233333388, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.87e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4Nd2Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.92629627, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20106.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20107", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20107" }, { "name": "ICSD", "value": "72413" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20107" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese copper(I) arsenide" ], "chemicalFormula": "MnCuAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.31009686951988, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 175.73370465319286, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011262647040230908, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1907552216666657, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.190865675, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4Cu4As4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.52978045, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20107.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20108", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20108" }, { "name": "ICSD", "value": "410890" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20108" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium palladium indium (1/1/4)" ], "chemicalFormula": "CaIn4Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.884177839029054, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 292.23668699297957, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.44949986499999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.075e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2In8Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.50937482, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20108.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20109", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20109" }, { "name": "ICSD", "value": "78823" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20109" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium nickel boride (2/1/10)" ], "chemicalFormula": "Th2NiB10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.924497960190865, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 264.39529738905156, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5968447235897434, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Th4Ni2B20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -190.29048282, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20109.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2011", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2011" }, { "name": "ICSD", "value": "648256" }, { "name": "ICSD", "value": "603011" }, { "name": "ICSD", "value": "648262" }, { "name": "ICSD", "value": "648263" }, { "name": "ICSD", "value": "60264" }, { "name": "ICSD", "value": "648247" }, { "name": "ICSD", "value": "150959" }, { "name": "ICSD", "value": "648245" }, { "name": "ICSD", "value": "648246" }, { "name": "ICSD", "value": "60279" }, { "name": "ICSD", "value": "648248" }, { "name": "ICSD", "value": "648250" }, { "name": "ICSD", "value": "77851" }, { "name": "ICSD", "value": "77852" }, { "name": "ICSD", "value": "648253" }, { "name": "ICSD", "value": "648255" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2011" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium phosphide", "Uranium(III) phosphide", "Uranium phosphide (1/1)", "Uranium(III) phosphide - HP" ], "chemicalFormula": "UP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.372583023997722, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.25773201353942, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9679632790476198, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0387703875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.54178514, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2011.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20110", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20110" }, { "name": "ICSD", "value": "52863" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20110" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium platinum germanide (1/2/2)" ], "chemicalFormula": "Ce(GePt)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.594404737779133, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 96.75359287494746, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8056030459999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09693727499999927, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005600000000000271, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16090814, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Ge2Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.32349666, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20110.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20111", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20111" }, { "name": "ICSD", "value": "607448" }, { "name": "ICSD", "value": "57783" }, { "name": "ICSD", "value": "659102" }, { "name": "ICSD", "value": "607447" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20111" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminum europium (2/1)", "Aluminium europium (1/2)", "Aluminium europium (2/1)" ], "chemicalFormula": "EuAl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.162292198311843, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 132.47988042606156, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3839870983333344, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3494748833333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu2Al4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.9190601, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20111.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20112", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20112" }, { "name": "ICSD", "value": "411928" }, { "name": "ICSD", "value": "105357" }, { "name": "ICSD", "value": "150926" }, { "name": "ICSD", "value": "646749" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20112" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel tin (3/1)" ], "chemicalFormula": "Ni3Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.471029999265282, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.37008766044414, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19098214249999934, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 261.0, 113.0, 110.0, 0.0, 0.0, 0.0 ], [ 113.0, 261.0, 110.0, 0.0, 0.0, 0.0 ], [ 110.0, 110.0, 294.0, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 50.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 50.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 74.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.1, -1.7, -1.3, 0.0, 0.0, -0.0 ], [ -1.7, 5.1, -1.3, 0.0, 0.0, -0.0 ], [ -1.3, -1.3, 4.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 19.8, -0.0, -0.0 ], [ 0.0, 0.0, -0.0, -0.0, 19.8, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 13.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 164.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 164.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 164.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni6Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.20980514, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20112.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20114", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20114" }, { "name": "ICSD", "value": "97802" }, { "name": "ICSD", "value": "97803" }, { "name": "ICSD", "value": "97804" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20114" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium manganese germanide (1/1/1)" ], "chemicalFormula": "TmMnGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.864800798442747, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 222.16861999537315, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5016016437931027, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.057103182873563973, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8744668666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm4Mn4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.06745036, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20114.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20115", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20115" }, { "name": "ICSD", "value": "631536" }, { "name": "ICSD", "value": "631537" }, { "name": "ICSD", "value": "602027" }, { "name": "ICSD", "value": "631543" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20115" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium palladium silicide (1/2/2)" ], "chemicalFormula": "Eu(SiPd)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.736902918729465, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.3520930288176, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8205836930000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.39380368, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1Si2Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.6107014, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20115.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20116", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20116" }, { "name": "ICSD", "value": "28641" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20116" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trithallium hexanitro(III)iridate(III)" ], "chemicalFormula": "Tl3Ir(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.759952852003807, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 311.7571739308259, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6256485445781815, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5870727574757568, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.835454545454545e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tl3Ir1N6O12", "name": "Full Formula" }, { "scalars": "superoxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.71610112, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20116.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20118", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20118" }, { "name": "ICSD", "value": "71695" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20118" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver chromium telluride (1/2/4)" ], "chemicalFormula": "Cr2AgTe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.275920184947225, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 382.20419315517915, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19996610928571407, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7853773000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4Ag2Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.15653789, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20118.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20119", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20119" }, { "name": "ICSD", "value": "77654" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20119" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Platinum(IV) oxide" ], "chemicalFormula": "PtO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.366224275175384, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.1433706023268, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15158663749999945, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7892922499999999, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0001855, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pn-3m", "name": "Space Group" }, { "scalars": 224, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pt2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.95215796, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20119.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2012", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2012" }, { "name": "ICSD", "value": "639075" }, { "name": "ICSD", "value": "104308" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2012" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Mercury lithium (1/1)" ], "chemicalFormula": "LiHg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.209099081694259, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 37.42095722469415, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36742805999999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.38e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 44.0, 25.0, 25.0, 0.0, 0.0, 0.0 ], [ 25.0, 44.0, 25.0, 0.0, 0.0, 0.0 ], [ 25.0, 25.0, 44.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 22.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 38.6, -14.0, -14.0, 0.0, 0.0, 0.0 ], [ -14.0, 38.6, -14.0, 0.0, 0.0, 0.0 ], [ -14.0, -14.0, 38.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 44.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 44.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 44.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.95, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li1Hg1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -2.94740215, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2012.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20120", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20120" }, { "name": "ICSD", "value": "633467" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20120" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "FeSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.885989683206052, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.77130157096507, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24414622570312527, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5122793475000007, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.951009075, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe2Se2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.92447222, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20120.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20121", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20121" }, { "name": "ICSD", "value": "55537" }, { "name": "ICSD", "value": "95009" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20121" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium iron silicide (1/1/1)", "Uranium iron silicide" ], "chemicalFormula": "UFeSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.54619764823571, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 185.21288049105553, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4572079991666674, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3677731833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Fe4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.20943173, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20121.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20122", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20122" }, { "name": "ICSD", "value": "53360" }, { "name": "ICSD", "value": "629753" }, { "name": "ICSD", "value": "629770" }, { "name": "ICSD", "value": "42956" }, { "name": "ICSD", "value": "629749" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20122" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium germanide (1/1)" ], "chemicalFormula": "DyGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.50884543635905, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 91.77722754616595, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8751767574999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.9445408, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20122.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20123", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20123" }, { "name": "ICSD", "value": "38213" }, { "name": "ICSD", "value": "612391" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20123" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold(IV) telluride - HT", "Krennerite", "Gold telluride (1/2)" ], "chemicalFormula": "Te2Au", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.808194588299788, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 681.9469566186901, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08390507708333317, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pma2", "name": "Space Group" }, { "scalars": 28, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Te16Au8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.48615977, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20123.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20125", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20125" }, { "name": "ICSD", "value": "53633" }, { "name": "ICSD", "value": "636450" }, { "name": "ICSD", "value": "636421" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20125" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium silicide (1/2)", "Gadolinium silicon (1/2)" ], "chemicalFormula": "GdSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.072107947030224, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.36422543048987, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5570111183333329, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024977783333334003, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013999999999999346, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2150361000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd1Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.62143158, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20125.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20127", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20127" }, { "name": "ICSD", "value": "44037" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20127" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium arsenide selenide (1/1/1)" ], "chemicalFormula": "NpAsSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.754387353102405, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.08352166193484, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9460300757812495, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2096895666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Np2As2Se2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.85506142, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20127.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20128", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20128" }, { "name": "ICSD", "value": "100583" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20128" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Europium dimanganese diarsenide" ], "chemicalFormula": "Eu(MnAs)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.873591066606797, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 99.455454877359, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5065446675517251, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05942129241810257, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4205951, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 95.0, 21.0, 35.0, -18.0, 0.0, 0.0 ], [ 21.0, 95.0, 35.0, 18.0, 0.0, 0.0 ], [ 35.0, 35.0, 112.0, 0.0, 0.0, 0.0 ], [ -18.0, 18.0, 0.0, 41.0, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, 0.0, 41.0, -18.0 ], [ 0.0, -0.0, 0.0, 0.0, -18.0, 37.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 14.0, -3.3, -3.3, 7.8, 0.0, 0.0 ], [ -3.3, 14.0, -3.3, -7.8, -0.0, -0.0 ], [ -3.3, -3.3, 11.0, 0.0, 0.0, 0.0 ], [ 7.8, -7.8, 0.0, 31.2, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, -0.0, 31.2, 15.5 ], [ -0.0, 0.0, -0.0, -0.0, 15.5, 34.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Eu1Mn2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.47914, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20128.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20129", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20129" }, { "name": "ICSD", "value": "86737" }, { "name": "ICSD", "value": "89028" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20129" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium terbium(IV) oxide", "Barium terbium trioxide" ], "chemicalFormula": "TbBaO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.5524024453295695, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 348.966011547787, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1398553645833345, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.087005759499994, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20443169499999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Tb4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.80970737, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20129.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2013", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2013" }, { "name": "ICSD", "value": "104456" }, { "name": "ICSD", "value": "639786" }, { "name": "ICSD", "value": "104455" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2013" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium thallium (1/3)" ], "chemicalFormula": "HoTl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.893128574962711, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 108.63688900918939, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19512067249999987, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho1Tl3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.46083691, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2013.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20130", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20130" }, { "name": "ICSD", "value": "107871" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20130" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminum plutonium (1/3) - LT" ], "chemicalFormula": "Pu3Al", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 17.95985052203955, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.17421351136281, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6885519998437495, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7776998431944442, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.000726225, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu3Al1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.98910221, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20130.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20131", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20131" }, { "name": "ICSD", "value": "640686" }, { "name": "ICSD", "value": "59568" }, { "name": "ICSD", "value": "59569" }, { "name": "ICSD", "value": "640693" }, { "name": "ICSD", "value": "603831" }, { "name": "ICSD", "value": "640697" }, { "name": "ICSD", "value": "640698" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20131" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium yttrium (3/1)" ], "chemicalFormula": "YIn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.135477801182145, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 100.84971431128311, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4281365649999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Y1In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.34546935, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20131.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20132", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20132" }, { "name": "ICSD", "value": "104299" }, { "name": "ICSD", "value": "104300" }, { "name": "ICSD", "value": "639037" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20132" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury indium (1/1)" ], "chemicalFormula": "InHg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.485036362827778, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.218265904319956, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0030592250000001098, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15310000000000024, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In1Hg1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -3.03137159, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20132.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20133", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20133" }, { "name": "ICSD", "value": "16496" }, { "name": "ICSD", "value": "23779" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20133" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium chromium nitride (1/1/1)" ], "chemicalFormula": "NbCrN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.707256370429013, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 136.94880025354942, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.826515356626666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0078680441666652, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8333333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 526.0, 241.0, 136.0, 0.0, 0.0, 0.0 ], [ 241.0, 526.0, 136.0, 0.0, 0.0, 0.0 ], [ 136.0, 136.0, 467.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 116.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 116.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 257.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.5, -1.0, -0.4, 0.0, 0.0, 0.0 ], [ -1.0, 2.5, -0.4, 0.0, 0.0, 0.0 ], [ -0.4, -0.4, 2.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 3.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 280.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 157.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 277.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 149.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 283.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 165.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.53, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb4Cr4N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.74638155, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20133.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20134", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20134" }, { "name": "ICSD", "value": "27352" }, { "name": "ICSD", "value": "27350" }, { "name": "ICSD", "value": "27351" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20134" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium cyanide - IV" ], "chemicalFormula": "KCN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7463303818857594, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 61.91678008911439, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35399112037666686, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17067746520833538, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.021599999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cm", "name": "Space Group" }, { "scalars": 8, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K1C1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.33881071, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20134.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20135", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20135" }, { "name": "ICSD", "value": "88499" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20135" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium dicalcium tritantalate" ], "chemicalFormula": "Na2Ca2Ta3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.017395882054662, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 228.76045625802132, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.155187077794117, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05949182307842982, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2Ca2Ta3O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.15396102, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20135.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20136", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20136" }, { "name": "ICSD", "value": "58664" }, { "name": "ICSD", "value": "616019" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20136" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium lead (1/1)" ], "chemicalFormula": "BaPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.68721951215787, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 171.10265089855213, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5892148450000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba2Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.61074192, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20136.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20137", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20137" }, { "name": "ICSD", "value": "53364" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20137" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium platinum germanide (1/2/2)" ], "chemicalFormula": "Dy(GePt)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.221335130124045, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 94.83168626784435, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8015735839999991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07167582700000086, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy1Ge2Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.96221747, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20137.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20138", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20138" }, { "name": "ICSD", "value": "157624" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20138" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum palladium indium (1/1/1)" ], "chemicalFormula": "LaInPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.703326790465961, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.89895340509963, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5474104925, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18903475333333386, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.406666666666667e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La3In3Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.38691134, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20138.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20139", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20139" }, { "name": "ICSD", "value": "97743" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20139" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese germanide (3/1)" ], "chemicalFormula": "Mn3Ge", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.098708406619767, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.68700209006065, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.025554417284482156, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08626829249999979, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.34328715, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn3Ge1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.20301432, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20139.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2014", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2014" }, { "name": "ICSD", "value": "630056" }, { "name": "ICSD", "value": "53372" }, { "name": "ICSD", "value": "630055" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2014" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium phosphide" ], "chemicalFormula": "DyP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.055052743013682, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 45.53767685315061, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6187178890476188, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1P1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.24178789, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2014.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20140", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20140" }, { "name": "ICSD", "value": "28659" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20140" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium copper hexacyanoferrate(II)" ], "chemicalFormula": "Rb2FeCu(CN)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7028946840827137, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 274.2674568145569, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11487924854875065, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1902172764648471, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06942814375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb2Fe1Cu1C6N6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -119.39630963, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20140.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20144", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20144" }, { "name": "ICSD", "value": "53189" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20144" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Chromium niobium phosphide (1/1/1)" ], "chemicalFormula": "NbCrP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.080157702864553, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 164.99595482290175, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.714344202698412, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4823673, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 352.0, 112.0, 170.0, 0.0, 0.0, 0.0 ], [ 112.0, 375.0, 153.0, 0.0, 0.0, 0.0 ], [ 170.0, 153.0, 311.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 143.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 131.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 110.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.9, -0.4, -2.0, 0.0, 0.0, 0.0 ], [ -0.4, 3.4, -1.5, 0.0, 0.0, 0.0 ], [ -2.0, -1.5, 5.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 212.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 212.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 212.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb4Cr4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -109.21116468, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20144.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20145", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20145" }, { "name": "ICSD", "value": "623206" }, { "name": "ICSD", "value": "623207" }, { "name": "ICSD", "value": "623209" }, { "name": "ICSD", "value": "623211" }, { "name": "ICSD", "value": "102453" }, { "name": "ICSD", "value": "102454" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20145" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt gallium titanium (2/1/1)" ], "chemicalFormula": "TiGaCo2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.864805769699568, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 49.71317935141972, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.517031117916666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.253600375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti1Ga1Co2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.21723358, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20145.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20146", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20146" }, { "name": "ICSD", "value": "658745" }, { "name": "ICSD", "value": "54303" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20146" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium nickel stannide (2/2/1)", "Nickel tin zirconium (2/1/2)" ], "chemicalFormula": "Zr2Ni2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.95653662360392, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 174.70162294492286, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5686883499999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024118384000001214, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 188.0, 102.0, 102.0, 0.0, 0.0, 0.0 ], [ 102.0, 208.0, 91.0, 0.0, 0.0, 0.0 ], [ 102.0, 91.0, 208.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 65.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 67.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 67.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.4, -2.9, -2.9, 0.0, 0.0, 0.0 ], [ -2.9, 6.9, -1.6, 0.0, 0.0, 0.0 ], [ -2.9, -1.6, 6.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4Ni4Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.01027764, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20146.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20147", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20147" }, { "name": "ICSD", "value": "76095" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20147" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese zirconium phosphide (1/1/1)" ], "chemicalFormula": "ZrMnP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.646876149431424, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 177.01000904095687, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0388371181581821, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6622594166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 313.0, 90.0, 137.0, 0.0, 0.0, 0.0 ], [ 90.0, 292.0, 114.0, 0.0, 0.0, 0.0 ], [ 137.0, 114.0, 288.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 128.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 149.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 106.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.1, -0.6, -1.7, 0.0, 0.0, 0.0 ], [ -0.6, 4.1, -1.4, 0.0, 0.0, 0.0 ], [ -1.7, -1.4, 4.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 108.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4Mn4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.91989026, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20147.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20149", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20149" }, { "name": "ICSD", "value": "107733" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20149" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver gadolinium magnesium (1/1/2)" ], "chemicalFormula": "GdMg2Ag", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.625116270388747, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.61282108205549, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09448833874999973, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09345091625000013, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0012999999999996348, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.812624975, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Mg2Ag1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.49654381, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20149.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2015", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2015" }, { "name": "ICSD", "value": "53726" }, { "name": "ICSD", "value": "53727" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2015" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium germanide (3/5)" ], "chemicalFormula": "Nd3Ge5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.987384475353173, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 378.3006662644088, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7425861456250002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.75e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fdd2", "name": "Space Group" }, { "scalars": 43, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd6Ge10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.70940563, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2015.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20150", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20150" }, { "name": "ICSD", "value": "25322" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20150" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium lithium silicide (2/1/3)" ], "chemicalFormula": "LiCa2Si3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1998957083644872, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 517.3684459998592, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45918149, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4Ca8Si12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -99.74977684, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20150.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20151", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20151" }, { "name": "ICSD", "value": "411057" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20151" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Europium aluminium germanide (1/2/2)" ], "chemicalFormula": "Eu(AlGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.177407367169447, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 112.64190349775212, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.42580917299999965, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3829895, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 116.0, 37.0, 31.0, 10.0, 0.0, 0.0 ], [ 37.0, 116.0, 31.0, -10.0, 0.0, 0.0 ], [ 31.0, 31.0, 89.0, 0.0, 0.0, 0.0 ], [ 10.0, -10.0, 0.0, 37.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 37.0, 10.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.0, 40.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.6, -2.9, -2.7, -3.7, 0.0, 0.0 ], [ -2.9, 10.6, -2.7, 3.7, 0.0, 0.0 ], [ -2.7, -2.7, 13.1, -0.0, 0.0, 0.0 ], [ -3.7, 3.7, -0.0, 29.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 29.2, -7.4 ], [ 0.0, 0.0, 0.0, 0.0, -7.4, 27.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Eu1Al2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.18210703, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20151.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20152", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20152" }, { "name": "ICSD", "value": "53098" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20152" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium molybdenum selenide (1/3/3)" ], "chemicalFormula": "In(MoSe)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.5167443034793875, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 325.91259691226185, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4282150036830359, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009861487857143025, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In2Mo6Se6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -97.54898032, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20152.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20154", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20154" }, { "name": "ICSD", "value": "59986" }, { "name": "ICSD", "value": "59988" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20154" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium terbium(IV) fluoride", "Calcium terbium hexafluoride" ], "chemicalFormula": "TbCaF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.48863198380803, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 231.5798388738297, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.787284915475833, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0504547117262506, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13137126875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/m", "name": "Space Group" }, { "scalars": 84, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2Tb2F12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.8938372, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20154.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20155", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20155" }, { "name": "ICSD", "value": "102672" }, { "name": "ICSD", "value": "247484" }, { "name": "ICSD", "value": "625260" }, { "name": "ICSD", "value": "409910" }, { "name": "ICSD", "value": "108319" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20155" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt stannide (1/2)", "Cobalt tin (1/2)" ], "chemicalFormula": "CoSn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.772605564873226, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 112.19152873592445, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.053907951666666065, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014849993819443519, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 182.0, 57.0, 57.0, 0.0, 0.0, 0.0 ], [ 57.0, 200.0, 50.0, 0.0, 0.0, 0.0 ], [ 57.0, 50.0, 200.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 63.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 40.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 40.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.4, -1.5, -1.5, 0.0, -0.0, 0.0 ], [ -1.5, 5.7, -1.0, 0.0, 0.0, 0.0 ], [ -1.5, -1.0, 5.7, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.9, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 0.0, 24.8, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 24.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co2Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.58185056, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20155.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20157", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20157" }, { "name": "ICSD", "value": "280698" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20157" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium phyllo-triselenidogadolinocuprate(I)" ], "chemicalFormula": "BaGdCuSe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.159962712999751, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 320.7894870943525, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5872694626302088, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0211999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1650008416666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Gd2Cu2Se6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.23478101, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20157.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20158", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20158" }, { "name": "ICSD", "value": "77648" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20158" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead(IV) oxide - HP" ], "chemicalFormula": "PbO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.067597956219375, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 39.4531961828214, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2165709608333326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10590563666666775, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3333333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pb1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.81633209, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20158.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20159", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20159" }, { "name": "ICSD", "value": "76776" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20159" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium tin carbide (3/1/1)" ], "chemicalFormula": "Ce3SnC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.566232463183118, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 200.3995705152903, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6482787842500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 2.033718111333333, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7437076, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce3Sn1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.81455277, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20159.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2016", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2016" }, { "name": "ICSD", "value": "646248" }, { "name": "ICSD", "value": "646250" }, { "name": "ICSD", "value": "646252" }, { "name": "ICSD", "value": "646254" }, { "name": "ICSD", "value": "646256" }, { "name": "ICSD", "value": "646258" }, { "name": "ICSD", "value": "646259" }, { "name": "ICSD", "value": "105310" }, { "name": "ICSD", "value": "646237" }, { "name": "ICSD", "value": "646238" }, { "name": "ICSD", "value": "105311" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2016" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel praseodymium (2/1)" ], "chemicalFormula": "PrNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.665862826730592, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 98.98794750830471, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2793084099999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.833333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr2Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.34121906, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2016.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20160", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20160" }, { "name": "ICSD", "value": "160704" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20160" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese cobalt gallium (2/1/1)" ], "chemicalFormula": "Mn2GaCo", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.743304049486282, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 51.15285937710823, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00660202318965375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13982338090517388, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8397259, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2Ga1Co1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.48600843, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20160.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20162", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20162" }, { "name": "ICSD", "value": "659385" }, { "name": "ICSD", "value": "32655" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20162" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver indium sulfide" ], "chemicalFormula": "InAgS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.822039873187436, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 81.80456912820375, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6804928770312504, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08962428500000019, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10819999999999919, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In1Ag1S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.20410641, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20162.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20163", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20163" }, { "name": "ICSD", "value": "651153" }, { "name": "ICSD", "value": "31650" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20163" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium sulfide (2/3)", "Thorium(III) sulfide" ], "chemicalFormula": "Th2S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.988476064123356, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 465.8470494769428, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3581551259375004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.85e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th8S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.03155647, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20163.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20164", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20164" }, { "name": "ICSD", "value": "617913" }, { "name": "ICSD", "value": "617916" }, { "name": "ICSD", "value": "76845" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20164" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium manganese carbide (1/3/1)", "Gallium manganese zinc carbide (0.85/3/0.15/1)" ], "chemicalFormula": "Mn3GaC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.144494306220396, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 98.78220252138402, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.918177128422414, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0314367739999994, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.21396498, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn3Ga1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.14346786, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20164.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20165", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20165" }, { "name": "ICSD", "value": "107337" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20165" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium indium palladium (2/1/2)" ], "chemicalFormula": "Ce2InPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.661195678564658, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 233.0913749437359, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7750951809999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00181786, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4In2Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.64623683, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20165.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20166", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20166" }, { "name": "ICSD", "value": "73037" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20166" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium gold silicide (1/2/2)" ], "chemicalFormula": "Np(SiAu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.34751832083786, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.40424952467154, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.006325934749999362, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15710054800000073, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00571222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Np1Si2Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.37268213, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20166.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20169", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20169" }, { "name": "ICSD", "value": "26865" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20169" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicerium trioxide - alpha" ], "chemicalFormula": "Ce2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.511847563984165, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 155.20007979198036, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.96297080275, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8115596779999859, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28570172, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P321", "name": "Space Group" }, { "scalars": 150, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce2O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.39517289, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20169.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2017", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2017" }, { "name": "ICSD", "value": "610816" }, { "name": "ICSD", "value": "43993" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2017" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium arsenide" ], "chemicalFormula": "LuAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.930006357824768, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 46.46690378340077, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4672121675000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Lu1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.11859538, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2017.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20170", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20170" }, { "name": "ICSD", "value": "620824" }, { "name": "ICSD", "value": "653969" }, { "name": "ICSD", "value": "26302" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20170" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium chromium selenide", "Cerium chromium selenide (1/1/3)" ], "chemicalFormula": "CeCrSe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.442990743487339, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 442.2530512380979, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1773105276562503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.79252935, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Cr4Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.73563477, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20170.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20171", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20171" }, { "name": "ICSD", "value": "602681" }, { "name": "ICSD", "value": "106962" }, { "name": "ICSD", "value": "604292" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20171" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium nickel silicide (1/2/2)", "Nickel plutonium silicide (2/1/2)", "Dinickel plutonium(IV) silicide" ], "chemicalFormula": "Pu(SiNi)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.177848450537628, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.54831422679648, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6527715493749995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003200000000001424, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.03706768, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pu1Si2Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.00063426, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20171.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20172", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20172" }, { "name": "ICSD", "value": "97800" }, { "name": "ICSD", "value": "97801" }, { "name": "ICSD", "value": "97799" }, { "name": "ICSD", "value": "97791" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20172" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium manganese germanide (1/1/1)" ], "chemicalFormula": "ErMnGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.684462711521434, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 225.50083054676728, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4992180404597697, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06864743287356312, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019199999999999662, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.900427, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Mn4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.3976255, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20172.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20173", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20173" }, { "name": "ICSD", "value": "52848" }, { "name": "ICSD", "value": "620856" }, { "name": "ICSD", "value": "246608" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20173" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium copper germanide (1/2/2)" ], "chemicalFormula": "Ce(CuGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.768522035341218, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 88.17023049293093, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4983604419999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00140000000000029, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12110985999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Cu2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.87522188, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20173.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20174", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20174" }, { "name": "ICSD", "value": "105363" }, { "name": "ICSD", "value": "105364" }, { "name": "ICSD", "value": "646757" }, { "name": "ICSD", "value": "653734" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20174" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel tin (3/4)" ], "chemicalFormula": "Ni3Sn4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.453748968009771, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.85786881717294, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22376278142857078, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015100000000000335, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 150.0, 69.0, 67.0, 0.0, -22.0, 0.0 ], [ 69.0, 152.0, 74.0, 0.0, 10.0, 0.0 ], [ 67.0, 74.0, 169.0, 0.0, -5.0, 0.0 ], [ 0.0, 0.0, 0.0, 54.0, 0.0, 11.0 ], [ -22.0, 10.0, -5.0, 0.0, 57.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.0, 0.0, 50.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.0, -3.7, -2.2, 0.0, 4.3, 0.0 ], [ -3.7, 9.9, -3.0, 0.0, -3.4, 0.0 ], [ -2.2, -3.0, 8.1, 0.0, 0.4, 0.0 ], [ 0.0, 0.0, 0.0, 19.6, 0.0, -4.5 ], [ 4.3, -3.4, 0.4, 0.0, 19.9, 0.0 ], [ 0.0, 0.0, 0.0, -4.5, 0.0, 21.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.44, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni3Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.93600976, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20174.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20175", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20175" }, { "name": "ICSD", "value": "163511" }, { "name": "ICSD", "value": "160380" }, { "name": "ICSD", "value": "163510" }, { "name": "ICSD", "value": "163503" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20175" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Scandium indium carbide (2/1/1)" ], "chemicalFormula": "Sc2InC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.804791012645115, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.81133410911892, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5495325209374995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017271178554687516, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.07625e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 176.0, 55.0, 26.0, -0.0, 0.0, 0.0 ], [ 55.0, 176.0, 26.0, 0.0, 0.0, 0.0 ], [ 26.0, 26.0, 169.0, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 39.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 39.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 60.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.4, -1.9, -0.7, 0.0, 0.0, 0.0 ], [ -1.9, 6.4, -0.7, -0.0, 0.0, 0.0 ], [ -0.7, -0.7, 6.1, -0.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 25.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 25.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc4In2C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.61230087, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20175.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20176", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20176" }, { "name": "ICSD", "value": "630066" }, { "name": "ICSD", "value": "103341" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20176" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium lead (1/3)" ], "chemicalFormula": "DyPb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.081356888828434, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 117.49721455760782, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.27717318499999966, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.80829353, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20176.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20177", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20177" }, { "name": "ICSD", "value": "106961" }, { "name": "ICSD", "value": "604290" }, { "name": "ICSD", "value": "602683" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20177" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium iron silicide (1/2/2)", "Iron plutonium silicide (2/1/2)", "Diiron plutonium(IV) silicide" ], "chemicalFormula": "Pu(FeSi)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.566421721305554, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 71.49080821085168, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15633242537500108, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2519548816250001, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00738054, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pu1Fe2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.88622456, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20177.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20178", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20178" }, { "name": "ICSD", "value": "99690" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20178" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium borate" ], "chemicalFormula": "CeBO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.187728485002527, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.3478509612279, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.391250024083333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011548871499998725, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005600000000000271, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20003923, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2B2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.54958606, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20178.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2018", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2018" }, { "name": "ICSD", "value": "57793" }, { "name": "ICSD", "value": "607482" }, { "name": "ICSD", "value": "607484" }, { "name": "ICSD", "value": "607485" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2018" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium iron (1/3)", "Aluminum iron (1/3)" ], "chemicalFormula": "AlFe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.813016023170206, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 47.40958806276235, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1942707850000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00509999999999966, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.49881965, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 215.0, 155.0, 155.0, 0.0, 0.0, 0.0 ], [ 155.0, 215.0, 155.0, 0.0, 0.0, 0.0 ], [ 155.0, 155.0, 215.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 141.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 141.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 141.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.9, -5.0, -5.0, 0.0, 0.0, 0.0 ], [ -5.0, 11.9, -5.0, 0.0, 0.0, 0.0 ], [ -5.0, -5.0, 11.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.57, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al1Fe3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.90816734, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2018.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20180", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20180" }, { "name": "ICSD", "value": "44351" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20180" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese germanium carbide (3/1/1) - HT" ], "chemicalFormula": "Mn3GeC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.5890159378768915, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.584951636592926, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.05160711757758492, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03785105025000135, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.58466476, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 474.0, 125.0, 125.0, 0.0, 0.0, 0.0 ], [ 125.0, 474.0, 125.0, 0.0, 0.0, 0.0 ], [ 125.0, 125.0, 474.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 94.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 94.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 94.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.4, -0.5, -0.5, 0.0, 0.0, 0.0 ], [ -0.5, 2.4, -0.5, 0.0, 0.0, 0.0 ], [ -0.5, -0.5, 2.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 242.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 242.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 242.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 126.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.48, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn3Ge1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.58430582, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20180.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20181", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20181" }, { "name": "ICSD", "value": "617314" }, { "name": "ICSD", "value": "617308" }, { "name": "ICSD", "value": "74661" }, { "name": "ICSD", "value": "617322" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20181" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium carbide (2/3)" ], "chemicalFormula": "Ce2C3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.074733623860348, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 296.9264287739932, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2537982337499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce8C12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -163.30406813, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20181.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20182", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20182" }, { "name": "ICSD", "value": "76997" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20182" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium trirhodium carbide" ], "chemicalFormula": "GdRh3C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.647427462196324, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 74.54380382196835, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4668666627500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3996505799999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Rh3C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.7072264, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20182.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20184", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20184" }, { "name": "ICSD", "value": "86192" }, { "name": "ICSD", "value": "50083" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20184" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium rhodium silicide (1/1/1)" ], "chemicalFormula": "USiRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.064985124882853, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 203.15712513068416, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7138476958333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.38043713333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Si4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.84199717, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20184.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20185", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20185" }, { "name": "ICSD", "value": "44913" }, { "name": "ICSD", "value": "642458" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20185" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium nickel antimony (1/1/1)", "Lutetium nickel antimonide (1/1/1)" ], "chemicalFormula": "LuNiSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.626704641830921, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 61.307522093576885, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.892606456666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21590000000000042, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu1Ni1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.10538563, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20185.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20186", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20186" }, { "name": "ICSD", "value": "75570" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20186" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium ruthenate(III)", "Perovskite (Ru,Pr-substituted)" ], "chemicalFormula": "PrRuO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.614442165285804, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 252.94889612283734, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.49664488775, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07714884409999812, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20004567999999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr4Ru4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.91283008, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20186.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20187", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20187" }, { "name": "ICSD", "value": "56532" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20187" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Lithium indium selenide - HP" ], "chemicalFormula": "LiInSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.26278089366474, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.89431663098966, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.881268044296875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5731, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.625e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42d", "name": "Space Group" }, { "scalars": 122, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.07981, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.07981, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.09831 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.049639, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Li2In2Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.26897854, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20187.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20188", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20188" }, { "name": "ICSD", "value": "91305" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20188" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium copper arsenide (1/1/2)" ], "chemicalFormula": "GdCuAs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.040957350601625, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 153.08147784225082, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8248857225000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04320000000000057, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.730508275, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2Cu2As4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.62832319, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20188.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20189", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20189" }, { "name": "ICSD", "value": "53707" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20189" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese strontium germanide (1/1/1)" ], "chemicalFormula": "SrMnGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.938730368516734, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.7111718119295, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.27204987879310316, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1426129812068968, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2671547833333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.56440552, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20189.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2019", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2019" }, { "name": "ICSD", "value": "641760" }, { "name": "ICSD", "value": "641761" }, { "name": "ICSD", "value": "641762" }, { "name": "ICSD", "value": "641766" }, { "name": "ICSD", "value": "104712" }, { "name": "ICSD", "value": "104713" }, { "name": "ICSD", "value": "641771" }, { "name": "ICSD", "value": "641774" }, { "name": "ICSD", "value": "641775" }, { "name": "ICSD", "value": "641777" }, { "name": "ICSD", "value": "641778" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2019" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum ruthenium (1/2)" ], "chemicalFormula": "LaRu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.818666101474506, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.3556442215082, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13222134083333378, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 133.0, 148.0, 148.0, 0.0, -0.0, 0.0 ], [ 148.0, 133.0, 148.0, 0.0, -0.0, 0.0 ], [ 148.0, 148.0, 133.0, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.0, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, 13.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 13.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -43.6, 22.9, 22.9, -0.0, 0.0, -0.0 ], [ 22.9, -43.6, 22.9, -0.0, 0.0, -0.0 ], [ 22.9, 22.9, -43.6, -0.0, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 75.5, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 75.5, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, -0.0, 75.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 143.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 143.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -126.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 143.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.75, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -5.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La2Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.71230219, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2019.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20190", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20190" }, { "name": "ICSD", "value": "152623" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20190" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum zinc stannide (1/1/1)" ], "chemicalFormula": "LaZnSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.733268047660504, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 318.6534093540322, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6725643133333339, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4Zn4Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.90079261, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20190.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20191", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20191" }, { "name": "ICSD", "value": "95587" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20191" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Ruthenium silicide (2/3) - HT" ], "chemicalFormula": "Si3Ru2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.782600748824078, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 280.46618263392736, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.615631998500001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02171296449999982, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3774000000000015, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-4c2", "name": "Space Group" }, { "scalars": 116, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 341.0, 145.0, 131.0, 0.0, 0.0, 0.0 ], [ 145.0, 341.0, 131.0, 0.0, 0.0, 0.0 ], [ 131.0, 131.0, 320.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 91.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 91.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 109.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.9, -1.2, -1.1, 0.0, 0.0, 0.0 ], [ -1.2, 3.9, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, -1.1, 4.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 202.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 201.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 202.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Si12Ru8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.55189709, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20191.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20192", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20192" }, { "name": "ICSD", "value": "53024" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20192" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium manganese silicide (1/1/1)" ], "chemicalFormula": "HfMnSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.569296891994547, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.5194678323635, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6892015537931021, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5120197916666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 267.0, 76.0, 147.0, 0.0, 0.0, 0.0 ], [ 76.0, 270.0, 132.0, 0.0, 0.0, 0.0 ], [ 147.0, 132.0, 216.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 118.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 136.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 92.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.0, 0.5, -4.4, 0.0, 0.0, 0.0 ], [ 0.5, 5.3, -3.6, 0.0, 0.0, 0.0 ], [ -4.4, -3.6, 9.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 162.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 162.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 162.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf4Mn4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.42558358, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20192.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20193", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20193" }, { "name": "ICSD", "value": "612896" }, { "name": "ICSD", "value": "659056" }, { "name": "ICSD", "value": "612906" }, { "name": "ICSD", "value": "87164" }, { "name": "ICSD", "value": "44158" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20193" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium cobalt boride (1/3/2)", "Cobalt dysprosium boride (3/1/2)" ], "chemicalFormula": "DyCo3B2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.153780630681222, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 65.47287547100724, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4959368647222225, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy1Co3B2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.26205675, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20193.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20194", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20194" }, { "name": "ICSD", "value": "164225" }, { "name": "ICSD", "value": "157419" }, { "name": "ICSD", "value": "621704" }, { "name": "ICSD", "value": "621705" }, { "name": "ICSD", "value": "621707" }, { "name": "ICSD", "value": "621710" }, { "name": "ICSD", "value": "621716" }, { "name": "ICSD", "value": "621718" }, { "name": "ICSD", "value": "621719" }, { "name": "ICSD", "value": "61595" }, { "name": "ICSD", "value": "180955" }, { "name": "ICSD", "value": "181028" }, { "name": "ICSD", "value": "28709" }, { "name": "ICSD", "value": "182182" }, { "name": "ICSD", "value": "182183" }, { "name": "ICSD", "value": "164744" }, { "name": "ICSD", "value": "88759" }, { "name": "ICSD", "value": "246969" }, { "name": "ICSD", "value": "169029" }, { "name": "ICSD", "value": "169030" }, { "name": "ICSD", "value": "246087" }, { "name": "ICSD", "value": "28753" }, { "name": "ICSD", "value": "165720" }, { "name": "ICSD", "value": "182180" }, { "name": "ICSD", "value": "156250" }, { "name": "ICSD", "value": "72155" }, { "name": "ICSD", "value": "182181" }, { "name": "ICSD", "value": "53995" }, { "name": "ICSD", "value": "180851" }, { "name": "ICSD", "value": "29046" }, { "name": "ICSD", "value": "167160" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20194" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cerium(IV) oxide - nanoparticle", "Cerium oxide (1/2)", "Cerium(IV) oxide", "Cerium dioxide - fluorite-type", "Cerium(IV) dioxide", "Cerium dioxide - nanospheres, self-assembled", "Cerianite-(Ce)", "Cerium(IV) oxide - nanocrystalline", "Cerium dioxide - nanocrystalline", "Cerium dioxide", "Cerianite" ], "chemicalFormula": "CeO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.9947584160852765, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 40.85964193172021, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.945348217499999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8647, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 335.0, 97.0, 97.0, 0.0, -0.0, -0.0 ], [ 97.0, 335.0, 97.0, 0.0, -0.0, -0.0 ], [ 97.0, 97.0, 335.0, 0.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 51.0, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, 51.0, 0.0 ], [ -0.0, -0.0, -0.0, -0.0, 0.0, 51.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 3.4, -0.8, -0.8, 0.0, 0.0, 0.0 ], [ -0.8, 3.4, -0.8, -0.0, -0.0, 0.0 ], [ -0.8, -0.8, 3.4, -0.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 19.8, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 19.8, -0.0 ], [ 0.0, 0.0, -0.0, 0.0, -0.0, 19.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.93, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ce1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.24282305, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20194.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20195", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20195" }, { "name": "ICSD", "value": "80008" }, { "name": "ICSD", "value": "85857" }, { "name": "ICSD", "value": "80007" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20195" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum manganese germanide (1/1/1)" ], "chemicalFormula": "LaMnGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.509647880932496, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 135.95397371908206, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.44222735129310325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11901838704022971, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1460188833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.06910134, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20195.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20196", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20196" }, { "name": "ICSD", "value": "75321" }, { "name": "ICSD", "value": "60598" }, { "name": "ICSD", "value": "93095" }, { "name": "ICSD", "value": "65128" }, { "name": "ICSD", "value": "65130" }, { "name": "ICSD", "value": "75319" }, { "name": "ICSD", "value": "43282" }, { "name": "ICSD", "value": "645526" }, { "name": "ICSD", "value": "60599" }, { "name": "ICSD", "value": "61113" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20196" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium tetratelluride", "Niobium telluride (1/4) - subcell", "Niobium telluride (1/4)", "Niobium telluride (1/4) - LT, average structure" ], "chemicalFormula": "NbTe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.5868303122334035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 304.18689347955285, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31365719699999983, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012228696833333608, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.43e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mcc", "name": "Space Group" }, { "scalars": 124, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb2Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.50793675, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20196.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20197", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20197" }, { "name": "ICSD", "value": "76801" }, { "name": "ICSD", "value": "419116" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20197" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Chromium gallium carbide(2/1/1)", "Chromium gallium carbide (2/1/1)" ], "chemicalFormula": "Cr2GaC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.8876391738567495, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 89.55320620114941, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1370892059375004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.075e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 318.0, 76.0, 126.0, 0.0, 0.0, 0.0 ], [ 76.0, 318.0, 126.0, 0.0, 0.0, 0.0 ], [ 126.0, 126.0, 338.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 123.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 123.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 121.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.7, -0.4, -1.2, 0.0, 0.0, -0.0 ], [ -0.4, 3.7, -1.2, 0.0, 0.0, -0.0 ], [ -1.2, -1.2, 3.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.1, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 8.1, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 8.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 179.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 181.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cr4Ga2C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.1635408, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20197.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20198", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20198" }, { "name": "ICSD", "value": "159029" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20198" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium iridate(IV)" ], "chemicalFormula": "CaIrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.231856697124542, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 113.08208707136961, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4491892027499986, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6602073660000016, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.568e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2Ir2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.62183174, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20198.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20199", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20199" }, { "name": "ICSD", "value": "655561" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20199" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead trithiophosphate(IV)" ], "chemicalFormula": "PPbS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.538090701916303, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 489.3973080204214, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8309066405565482, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2992, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.3e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 48.0, 25.0, 22.0, 0.0, -0.0, 0.0 ], [ 25.0, 39.0, 19.0, 0.0, -1.0, 0.0 ], [ 22.0, 19.0, 36.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.0, 0.0, 0.0 ], [ -0.0, -1.0, 0.0, 0.0, 18.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 35.8, -16.7, -13.2, 0.0, 0.7, 0.0 ], [ -16.7, 42.0, -11.8, 0.0, 1.1, 0.0 ], [ -13.2, -11.8, 41.8, 0.0, -1.7, 0.0 ], [ 0.0, 0.0, 0.0, 69.9, 0.0, -0.9 ], [ 0.7, 1.1, -1.7, 0.0, 56.8, 0.0 ], [ 0.0, 0.0, 0.0, -0.9, 0.0, 56.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "P4Pb4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.61245445, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20199.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-202", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-202" }, { "name": "ICSD", "value": "74414" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-202" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tantalum pertelluride (3/6) - superstructure" ], "chemicalFormula": "TaTe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.4976176432937836, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1837.3997458528777, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26199544033333383, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6583333333333335e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/ncc", "name": "Space Group" }, { "scalars": 130, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ta12Te48", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -308.79687194, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-202.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20201", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20201" }, { "name": "ICSD", "value": "152626" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20201" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium zinc stannide (1/1/1)" ], "chemicalFormula": "NdZnSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.234671932108492, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 301.4683876506174, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6378393091666664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Zn4Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.84804701, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20201.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20202", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20202" }, { "name": "ICSD", "value": "412492" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20202" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium ruthenium stannide (1/1/4)" ], "chemicalFormula": "MgSn4Ru", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.475068431155452, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 266.6678914440263, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20722138249999963, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 153.0, 35.0, 35.0, 0.0, 0.0, 0.0 ], [ 35.0, 153.0, 35.0, 0.0, 0.0, 0.0 ], [ 35.0, 35.0, 151.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 40.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 40.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 52.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.1, -1.3, -1.3, 0.0, 0.0, 0.0 ], [ -1.3, 7.1, -1.3, 0.0, 0.0, 0.0 ], [ -1.3, -1.3, 7.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 25.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 25.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg2Sn8Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.28408491, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20202.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20203", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20203" }, { "name": "ICSD", "value": "72411" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20203" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese copper(I) phosphide" ], "chemicalFormula": "MnCuP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.589160355194399, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 150.65986692836177, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15751269149151526, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25397445833333343, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.981402575, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4Cu4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.54352802, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20203.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20205", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20205" }, { "name": "ICSD", "value": "69328" }, { "name": "ICSD", "value": "79432" }, { "name": "ICSD", "value": "72555" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20205" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diytterbium dicopper oxide" ], "chemicalFormula": "Yb2Cu2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.982014578146097, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 460.31419531884325, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2482876220833328, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9219999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb8Cu8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -210.62276197, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20205.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20206", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20206" }, { "name": "ICSD", "value": "640648" }, { "name": "ICSD", "value": "59550" }, { "name": "ICSD", "value": "640645" }, { "name": "ICSD", "value": "640646" }, { "name": "ICSD", "value": "59551" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20206" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium thorium (3/1)" ], "chemicalFormula": "ThIn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.93255762623428, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 107.16835461167167, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3628846750000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th1In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.02815571, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20206.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20207", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20207" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20207" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "MnAsRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.939616599994201, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 129.7087783579978, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22436615657088055, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12776188111111075, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0878895555555554, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn3As3Rh3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.51931178, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20207.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20208", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20208" }, { "name": "ICSD", "value": "410809" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20208" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium ruthenium stannide (1/4/6)" ], "chemicalFormula": "Sm(Sn3Ru2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.824920337004516, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.38592062905596, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.33582871727272784, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm1Sn6Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.53704177, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20208.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20209", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20209" }, { "name": "ICSD", "value": "90388" }, { "name": "ICSD", "value": "88686" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20209" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dieuropium rhenate(IV)", "Dieuropium rhenium(IV) oxide" ], "chemicalFormula": "Eu2ReO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.215065611785148, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 460.9708167148026, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8152404817187495, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.026962599871341197, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.504530796875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/n", "name": "Space Group" }, { "scalars": 85, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu8Re4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -307.01889109, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20209.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20210", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20210" }, { "name": "ICSD", "value": "24037" }, { "name": "ICSD", "value": "65998" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20210" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disilver lead oxide" ], "chemicalFormula": "Ag2PbO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.115200070409367, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 186.17843049550635, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8346033364999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002996309900001215, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3770000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ag4Pb2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.00621234, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20210.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20211", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20211" }, { "name": "ICSD", "value": "643616" }, { "name": "ICSD", "value": "76227" }, { "name": "ICSD", "value": "643621" }, { "name": "ICSD", "value": "643647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20211" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese silicon (3/1)", "Manganese silicide (3/1)" ], "chemicalFormula": "Mn3Si", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.07877186818332, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 45.25041316897241, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32268243103448135, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25043135, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 288.0, 165.0, 165.0, 0.0, 0.0, 0.0 ], [ 165.0, 288.0, 165.0, 0.0, 0.0, 0.0 ], [ 165.0, 165.0, 288.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 138.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 138.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 138.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.0, -2.2, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, 6.0, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, -2.2, 6.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 206.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 206.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 206.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.84, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn3Si1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.19414666, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20211.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20212", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20212" }, { "name": "ICSD", "value": "85952" }, { "name": "ICSD", "value": "245771" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20212" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipraseodymium barium copper(II) pentaoxide", "Dipraseodymium barium copper oxide" ], "chemicalFormula": "BaPr2CuO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.806159336639738, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 274.56331675768956, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9505603151388886, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02331692555555609, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4272, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11111308888888888, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Pr4Cu2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.60733304, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20212.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20213", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20213" }, { "name": "ICSD", "value": "37418" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20213" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese diytterbium sulfide" ], "chemicalFormula": "Yb2MnS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.439443285959174, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 323.1532153380323, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5946227989470454, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30859002642857014, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4285710071428572, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Mn2S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.47334297, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20213.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20214", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20214" }, { "name": "ICSD", "value": "104016" }, { "name": "ICSD", "value": "635591" }, { "name": "ICSD", "value": "635598" }, { "name": "ICSD", "value": "104015" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20214" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium uranium (3/1)" ], "chemicalFormula": "UGa3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.717903773272685, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 76.41457996190616, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22517949000000037, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.545353725, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1Ga3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.28754468, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20214.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20215", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20215" }, { "name": "ICSD", "value": "69581" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20215" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum(II) sulfide" ], "chemicalFormula": "LaS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2249346614735885, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 176.0675173784373, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2261982257812507, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27649876500000037, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La2S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.6851745, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20215.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20217", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20217" }, { "name": "ICSD", "value": "412763" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20217" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dieuropium(II) hexathiodiphosphate(IV)" ], "chemicalFormula": "EuPS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8998675855337814, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 475.41184951671977, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4897560605565487, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7445000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.399999905, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu4P4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.23517039, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20217.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20219", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20219" }, { "name": "ICSD", "value": "79887" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20219" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium tritellurocupro(I)uranate(IV)" ], "chemicalFormula": "CsUCuTe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.2634852298935355, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 433.3452704021092, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7321852600000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.333333225, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs2U2Cu2Te6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.13824503, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20219.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20220", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20220" }, { "name": "ICSD", "value": "410841" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20220" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium rhodium indium (1/1/1)" ], "chemicalFormula": "CaInRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.3644766652156015, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 269.049253951616, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5572122858333337, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4In4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.96460431, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20220.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20222", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20222" }, { "name": "ICSD", "value": "99696" }, { "name": "ICSD", "value": "172169" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20222" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium hexaoxoindioniobate", "Distrontium indium niobium oxide" ], "chemicalFormula": "Sr2NbInO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.709131409199267, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 278.6178701513083, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.00454910725, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3866, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Nb2In2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -143.30083337, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20222.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20224", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20224" }, { "name": "ICSD", "value": "415506" }, { "name": "ICSD", "value": "635838" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20224" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium palladium indide", "Gadolinium indium palladium (1/1/1)" ], "chemicalFormula": "GdInPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.25736616962856, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 203.67371570330752, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8143914394444446, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00709999999999944, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4017773, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd3In3Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.31141881, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20224.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20225", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20225" }, { "name": "ICSD", "value": "621777" }, { "name": "ICSD", "value": "621779" }, { "name": "ICSD", "value": "102244" }, { "name": "ICSD", "value": "102245" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20225" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cerium lead (1/3)" ], "chemicalFormula": "CePb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.819480357594761, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 116.90571293108037, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3570782474999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2498563, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 63.0, 43.0, 43.0, 0.0, 0.0, 0.0 ], [ 43.0, 63.0, 43.0, 0.0, 0.0, 0.0 ], [ 43.0, 43.0, 63.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 27.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 27.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 36.4, -14.9, -14.9, 0.0, 0.0, 0.0 ], [ -14.9, 36.4, -14.9, 0.0, 0.0, 0.0 ], [ -14.9, -14.9, 36.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 37.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 37.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 37.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ce1Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.46904566, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20225.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20226", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20226" }, { "name": "ICSD", "value": "83274" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20226" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium iridium germanide (1/1/1)" ], "chemicalFormula": "UGeIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.849029441562358, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 224.9471265886698, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5731379041666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4770218583333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Ge4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.01221681, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20226.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20227", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20227" }, { "name": "ICSD", "value": "60726" }, { "name": "ICSD", "value": "60727" }, { "name": "ICSD", "value": "60728" }, { "name": "ICSD", "value": "60729" }, { "name": "ICSD", "value": "601595" }, { "name": "ICSD", "value": "26460" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20227" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium manganese phosphide" ], "chemicalFormula": "NaMnP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.657644165157472, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 98.88075373423041, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4387808231581823, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020411869999997556, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.47316493333333337, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2Mn2P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.38744457, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20227.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20228", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20228" }, { "name": "ICSD", "value": "155336" }, { "name": "ICSD", "value": "657180" }, { "name": "ICSD", "value": "167566" }, { "name": "ICSD", "value": "634648" }, { "name": "ICSD", "value": "103803" }, { "name": "ICSD", "value": "103804" }, { "name": "ICSD", "value": "634653" }, { "name": "ICSD", "value": "634654" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20228" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel manganese gallium (8/4/4) - austenite", "Gallium manganese nickel (1/1/2)", "Nickel manganese gallium (2/1/1) - martensitic" ], "chemicalFormula": "MnGaNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.30363882444129, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.404064274040614, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.28748506159482723, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.017973625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 141.0, 157.0, 157.0, 0.0, 0.0, 0.0 ], [ 157.0, 141.0, 157.0, 0.0, 0.0, 0.0 ], [ 157.0, 157.0, 141.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 107.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 107.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 107.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -39.5, 20.9, 20.9, 0.0, 0.0, 0.0 ], [ 20.9, -39.5, 20.9, 0.0, 0.0, 0.0 ], [ 20.9, 20.9, -39.5, -0.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 9.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 152.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 152.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 152.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.44, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -18.06, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn1Ga1Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.89439225, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20228.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20229", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20229" }, { "name": "ICSD", "value": "77041" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20229" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisamarium indium monocarbide" ], "chemicalFormula": "Sm3InC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.152648576031273, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 186.24206075269677, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5635339242499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8464449228333342, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00014132, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm3In1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.28367769, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20229.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20230", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20230" }, { "name": "ICSD", "value": "76428" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20230" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium oxide fluoride - alpha" ], "chemicalFormula": "PuOF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.26822284070032, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.23698029823845, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.731826546438333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6666604666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pu2O2F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.36207769, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20230.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20231", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20231" }, { "name": "ICSD", "value": "106406" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20231" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium indium palladium (1/1/2)" ], "chemicalFormula": "CeInPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.992128354001188, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.76375573225081, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7341900624999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0033605455208327584, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1798406625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2In2Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.8882004, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20231.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20233", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20233" }, { "name": "ICSD", "value": "66950" }, { "name": "ICSD", "value": "66959" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20233" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium manganese stannide (1/1/1)" ], "chemicalFormula": "CaMnSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.706660288719236, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 150.80774663279215, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.25149343545976954, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18195701954023047, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3081907166666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2Mn2Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.84419199, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20233.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20234", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20234" }, { "name": "ICSD", "value": "246448" }, { "name": "ICSD", "value": "156466" }, { "name": "ICSD", "value": "84932" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20234" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium platinum boride (2/3/1)" ], "chemicalFormula": "Li2BPt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.634201806693751, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 320.66526328010104, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5780757027777774, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7249999999999998e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_332", "name": "Space Group" }, { "scalars": 212, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "432", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li8B4Pt12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -128.51688664, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20234.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20235", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20235" }, { "name": "ICSD", "value": "52758" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20235" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium manganese germanide" ], "chemicalFormula": "CaMnGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.3672918327382, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.49291722457527, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3365746004597702, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10648422120689816, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1460805666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.58104053, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20235.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20236", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20236" }, { "name": "ICSD", "value": "629856" }, { "name": "ICSD", "value": "103202" }, { "name": "ICSD", "value": "103203" }, { "name": "ICSD", "value": "629845" }, { "name": "ICSD", "value": "629852" }, { "name": "ICSD", "value": "657245" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20236" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium indium (1/3)" ], "chemicalFormula": "DyIn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.400010346160938, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 100.21616801238466, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4179685049999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.75e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.43573277, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20236.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20237", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20237" }, { "name": "ICSD", "value": "102582" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20237" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt nickel tin (1/1/1)" ], "chemicalFormula": "CoNiSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.439955281431807, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.14575710460139, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.008271488333332874, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1559504440740742, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01308775, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co2Ni2Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.8431733, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20237.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20238", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20238" }, { "name": "ICSD", "value": "632137" }, { "name": "ICSD", "value": "55341" }, { "name": "ICSD", "value": "43287" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20238" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium iron germanide", "Thorium iron germanide (1/2/2)", "Iron thorium germanide (2/1/2)" ], "chemicalFormula": "Th(FeGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.659941010875478, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.06023550231912, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4880374599999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Th1Fe2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.01966695, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20238.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20240", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20240" }, { "name": "ICSD", "value": "410437" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20240" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium palladium indium (1/1/2)" ], "chemicalFormula": "YbIn2Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.23967216944854, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 182.98781753765869, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6788047887499999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb2In4Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.71945137, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20240.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20241", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20241" }, { "name": "ICSD", "value": "94390" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20241" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium rhodium phosphide (4/7/6)" ], "chemicalFormula": "Mg4P6Rh7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.7148344365002, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 248.1351624058131, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7694054169747898, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg4P6Rh7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -103.33012076, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20241.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20242", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20242" }, { "name": "ICSD", "value": "89597" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20242" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium manganese arsenide" ], "chemicalFormula": "RbMnAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.655302733576352, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 195.63884539442793, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2488903121264361, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03778264079022975, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0914741333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Mn2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.05890882, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20242.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20244", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20244" }, { "name": "ICSD", "value": "2439" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20244" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead zirconium sulfide" ], "chemicalFormula": "ZrPbS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.253215762623873, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 498.9554878962748, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5240329119375005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002232276500000907, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2455000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr4Pb4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -121.04997267, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20244.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20245", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20245" }, { "name": "ICSD", "value": "621073" }, { "name": "ICSD", "value": "42683" }, { "name": "ICSD", "value": "656908" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20245" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium iron silicide (1/1/1)" ], "chemicalFormula": "CeFeSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.792241196142458, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.54791581168212, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6103604866666655, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10565704999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Fe2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.31555932, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20245.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20246", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20246" }, { "name": "ICSD", "value": "153070" }, { "name": "ICSD", "value": "153071" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20246" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese iridium germanide (4/7/6)" ], "chemicalFormula": "Mn4Ge6Ir7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.6130744097119, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 263.45067758259086, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.21279533679513166, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05530539479411711, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0184787294117648, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4Ge6Ir7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.05729048, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20246.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20247", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20247" }, { "name": "ICSD", "value": "154828" }, { "name": "ICSD", "value": "154829" }, { "name": "ICSD", "value": "154830" }, { "name": "ICSD", "value": "154831" }, { "name": "ICSD", "value": "154832" }, { "name": "ICSD", "value": "154833" }, { "name": "ICSD", "value": "154834" }, { "name": "ICSD", "value": "154835" }, { "name": "ICSD", "value": "154836" }, { "name": "ICSD", "value": "154837" }, { "name": "ICSD", "value": "154838" }, { "name": "ICSD", "value": "154839" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20247" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium iron germanide (1/4/2) - HT, paramagnetic", "Dysprosium iron germanide (1/4/2) - LT, magnetically ordered" ], "chemicalFormula": "Dy(Fe2Ge)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.67011181666433, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 203.4603179126468, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2945661342857134, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03198312999999864, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9748768857142858, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy2Fe8Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -99.50148526, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20247.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20248", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20248" }, { "name": "ICSD", "value": "246553" }, { "name": "ICSD", "value": "15123" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20248" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium diytterbium oxide" ], "chemicalFormula": "Yb2SrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.120692200460978, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 407.0816700287573, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.886466009285715, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14453129285714095, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28601144285714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4Yb8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -167.51783244, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20248.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20249", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20249" }, { "name": "ICSD", "value": "16483" }, { "name": "ICSD", "value": "41556" }, { "name": "ICSD", "value": "41557" }, { "name": "ICSD", "value": "106483" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20249" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt manganese phosphide (1/1/1)", "Cobalt manganese phosphide (1/1/1) - HT" ], "chemicalFormula": "MnCoP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.075027847462461, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 135.9829352019234, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6430712864915158, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9989675666666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 290.0, 121.0, 138.0, 0.0, 0.0, 0.0 ], [ 121.0, 385.0, 148.0, 0.0, 0.0, 0.0 ], [ 138.0, 148.0, 312.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 122.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 117.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 111.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.6, -0.8, -1.6, 0.0, 0.0, 0.0 ], [ -0.8, 3.3, -1.2, 0.0, 0.0, 0.0 ], [ -1.6, -1.2, 4.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 199.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 200.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn4Co4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.41526402, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20249.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2025", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2025" }, { "name": "ICSD", "value": "58712" }, { "name": "ICSD", "value": "616291" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2025" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Beryllium hafnium (5/1)" ], "chemicalFormula": "HfBe5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.088097222134046, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.97389271813354, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.24398499583333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3333333333333334e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 263.0, 83.0, 53.0, 0.0, 0.0, 0.0 ], [ 83.0, 263.0, 53.0, 0.0, 0.0, 0.0 ], [ 53.0, 53.0, 279.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 162.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 162.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 90.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.3, -1.2, -0.6, 0.0, 0.0, -0.0 ], [ -1.2, 4.3, -0.6, 0.0, 0.0, -0.0 ], [ -0.6, -0.6, 3.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.2, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 6.2, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 11.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf1Be5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.06598312, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2025.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20250", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20250" }, { "name": "ICSD", "value": "648749" }, { "name": "ICSD", "value": "26766" }, { "name": "ICSD", "value": "61063" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20250" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vysotskite", "Palladium sulfide" ], "chemicalFormula": "PdS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.46237546698278, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 284.6751738887137, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6917264520312507, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.75e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/m", "name": "Space Group" }, { "scalars": 84, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pd8S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.16487032, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20250.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20253", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20253" }, { "name": "ICSD", "value": "157947" }, { "name": "ICSD", "value": "156996" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20253" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium antimonide (1/1) - IV", "Indium antimonide - HP, superlattice" ], "chemicalFormula": "InSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.77152056657789, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 348.08752892929954, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.009867897500000092, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12082764750000008, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In6Sb6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.19376839, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20253.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20254", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20254" }, { "name": "ICSD", "value": "391382" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20254" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium oxoditellurate(VI)" ], "chemicalFormula": "Na2Te2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.790623489729897, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 286.4319153225357, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7024629589772722, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7000000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4Te4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.54056942, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20254.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20255", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20255" }, { "name": "ICSD", "value": "87197" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20255" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium copper silicide (1/1/1)" ], "chemicalFormula": "TiSiCu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.5777147786440695, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 166.12013906342509, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5394909872222229, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 241.0, 72.0, 116.0, 0.0, 0.0, 0.0 ], [ 72.0, 259.0, 122.0, 0.0, 0.0, 0.0 ], [ 116.0, 122.0, 217.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 100.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 92.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 71.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.6, -0.2, -2.9, 0.0, 0.0, 0.0 ], [ -0.2, 5.3, -2.9, 0.0, 0.0, 0.0 ], [ -2.9, -2.9, 7.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 148.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 148.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 149.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti4Si4Cu4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.16316122, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20255.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20256", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20256" }, { "name": "ICSD", "value": "73281" }, { "name": "ICSD", "value": "300141" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20256" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium diphosphidoindate", "Potassium catena-diphosphidoindate" ], "chemicalFormula": "K3InP2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.519624140533982, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 387.59652388016707, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3849877501984131, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7887, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K6In2P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.27705359, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20256.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20257", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20257" }, { "name": "ICSD", "value": "106267" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20257" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead palladium arsenide (2/3/1)" ], "chemicalFormula": "AsPd3Pb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.786145372140336, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 248.96404995105684, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.341718158333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "As2Pd6Pb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.25375659, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20257.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20258", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20258" }, { "name": "ICSD", "value": "635817" }, { "name": "ICSD", "value": "635820" }, { "name": "ICSD", "value": "104050" }, { "name": "ICSD", "value": "635826" }, { "name": "ICSD", "value": "104051" }, { "name": "ICSD", "value": "635829" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20258" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium indium (1/3)" ], "chemicalFormula": "GdIn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.142386302553767, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 102.31632200502352, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.43358645125000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7467391, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd1In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.99869912, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20258.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2026", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2026" }, { "name": "ICSD", "value": "649448" }, { "name": "ICSD", "value": "108700" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2026" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium thallium (1/3)" ], "chemicalFormula": "PrTl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.871877194133987, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.1725583438808, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31074491750000055, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.75e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr1Tl3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.12151655, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2026.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20260", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20260" }, { "name": "ICSD", "value": "44666" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20260" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium iridium silicide (1/2/2)" ], "chemicalFormula": "U(SiIr)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.85559426451643, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 81.33162671711221, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7582136190000014, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01573656799999945, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00215078, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Si2Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.66925135, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20260.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20261", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20261" }, { "name": "ICSD", "value": "85674" }, { "name": "ICSD", "value": "415" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20261" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Manganese digallium selenide" ], "chemicalFormula": "Mn(GaSe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.726731246400836, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.24583416873776, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.562256632250616, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8566, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7142857428571429, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 0.57143, 0.85714 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.020275, -0.04056, 0.0 ], [ 0.0, 0.0, 0.0, 0.04056, -0.020275, 0.0 ], [ -0.001655, 0.001655, 0.0, 0.0, 0.0, -0.09721 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.031036, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Mn1Ga2Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.11480317, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20261.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20262", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20262" }, { "name": "ICSD", "value": "105605" }, { "name": "ICSD", "value": "157519" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20262" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium lead (3/1)", "Lead plutonium (1/3)" ], "chemicalFormula": "Pu3Pb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.176429639719029, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 110.01205481481941, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.04878278765625055, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.483705525, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu3Pb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.89058798, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20262.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20263", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20263" }, { "name": "ICSD", "value": "58905" }, { "name": "ICSD", "value": "619377" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20263" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium indium (1/1)" ], "chemicalFormula": "CaIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.4577495623490835, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.69970544771354, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4821065250000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca1In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.68447585, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20263.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20264", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20264" }, { "name": "ICSD", "value": "55802" }, { "name": "ICSD", "value": "55803" }, { "name": "ICSD", "value": "84172" }, { "name": "ICSD", "value": "53477" }, { "name": "ICSD", "value": "632133" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20264" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron terbium germanide (2/1/2)", "Terbium iron germanide (1/2/2)" ], "chemicalFormula": "Tb(FeGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.257475857108574, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.63456674758484, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45239217733333276, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9124806400000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb1Fe2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.05614996, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20264.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20265", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20265" }, { "name": "ICSD", "value": "106804" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20265" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium lithium platinum (2/1/1)" ], "chemicalFormula": "LiIn2Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.874223722256758, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 72.59202458235961, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5084112474999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li1In2Pt1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.44046918, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20265.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20268", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20268" }, { "name": "ICSD", "value": "409926" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20268" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium palladium germanide (1/1/1) - LT" ], "chemicalFormula": "TiGePd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.962522833009515, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 189.2973489073657, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7140560247222231, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 210.0, 92.0, 120.0, 0.0, 0.0, 0.0 ], [ 92.0, 271.0, 120.0, 0.0, 0.0, 0.0 ], [ 120.0, 120.0, 215.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 67.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 95.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 70.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.1, -0.9, -3.5, 0.0, 0.0, 0.0 ], [ -0.9, 5.0, -2.3, 0.0, 0.0, 0.0 ], [ -3.5, -2.3, 7.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 150.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 150.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 151.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti4Ge4Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.34316053, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20268.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20269", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20269" }, { "name": "ICSD", "value": "108482" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20269" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium manganese platinum (1/1/1)" ], "chemicalFormula": "MnGaPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.685602725484284, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 49.688268005053814, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18567078545976892, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2721489849999994, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1036115666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn1Ga1Pt1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.80203521, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20269.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2027", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2027" }, { "name": "ICSD", "value": "102480" }, { "name": "ICSD", "value": "623772" }, { "name": "ICSD", "value": "623775" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2027" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt hafnium (1/1)" ], "chemicalFormula": "HfCo", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.612703859079701, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 31.258202876289488, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3955459500000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23852255, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 230.0, 114.0, 114.0, 0.0, 0.0, 0.0 ], [ 114.0, 230.0, 114.0, 0.0, 0.0, 0.0 ], [ 114.0, 114.0, 230.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 55.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 55.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 55.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.5, -2.2, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, 6.5, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, -2.2, 6.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf1Co1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.85523706, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2027.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20270", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20270" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20270" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "UWC2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.387233242635515, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 221.23113890140638, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2450516206250004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5438765887500008, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.252202825, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4W4C8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.89674626, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20270.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20271", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20271" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20271" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LaAgSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.540389598745783, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 215.94420582468328, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7503222356250001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Ag2Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.01491101, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20271.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20272", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20272" }, { "name": "ICSD", "value": "104122" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20272" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium platinum (1/3)" ], "chemicalFormula": "GdPt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 17.256889332295497, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 71.44702884620838, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9529648712499981, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04499999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.765026325, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd1Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.07605442, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20272.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20273", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20273" }, { "name": "ICSD", "value": "100789" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20273" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium lead oxide (3/1/1)" ], "chemicalFormula": "Ca3PbO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.89661454533346, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 116.46506421765429, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7109154222500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca3Pb1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.48405873, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20273.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20275", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20275" }, { "name": "ICSD", "value": "245768" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20275" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium gold germanide" ], "chemicalFormula": "CeGeAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.009736915433939, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.51388892067773, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5983464683333324, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13805861500000027, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33707183333333335, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Ge1Au1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.63231265, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20275.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20276", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20276" }, { "name": "ICSD", "value": "35288" }, { "name": "ICSD", "value": "9888" }, { "name": "ICSD", "value": "27858" }, { "name": "ICSD", "value": "31619" }, { "name": "ICSD", "value": "200460" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20276" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium fluoride (2/9)", "Diuranium nonafluoride", "Uranium uranium(V) fluoride" ], "chemicalFormula": "U2F9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.921530858398342, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 310.46335046148994, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.91805327461, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011131896212127401, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2727272818181818, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U4F18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.94442763, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20276.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20277", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20277" }, { "name": "ICSD", "value": "27334" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20277" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium europium oxide" ], "chemicalFormula": "EuRbO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.012478486955776, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 74.41190829689091, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.535659499374999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb1Eu1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.88605186, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20277.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20278", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20278" }, { "name": "ICSD", "value": "44292" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20278" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron molybdenum boride (1/2/2)" ], "chemicalFormula": "Fe(BMo)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.755697340109195, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.33744991350832, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5571696393333326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9510381809999995, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00024154, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 331.0, 141.0, 141.0, 0.0, 0.0, 0.0 ], [ 141.0, -1147.0, 1587.0, 0.0, 0.0, 0.0 ], [ 141.0, 1587.0, -1147.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -8.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -8.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.2, -1.3, -1.3, 0.0, 0.0, 0.0 ], [ -1.3, 1.4, 1.7, 0.0, 0.0, 0.0 ], [ -1.3, 1.7, 1.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 50.8, 0.0, 0.0 ], [ -0.0, -0.0, -0.0, -0.0, -119.1, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, -0.0, -119.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": -255.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.97, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 40.14, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe2B4Mo4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.51370056, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20278.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20279", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20279" }, { "name": "ICSD", "value": "53102" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20279" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium niobium selenide (1/1/2)" ], "chemicalFormula": "NbInSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.2192079193494, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 97.62766128880774, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6904638742968752, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.75e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6m2", "name": "Space Group" }, { "scalars": 187, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 105.0, 28.0, 11.0, 0.0, 0.0, 0.0 ], [ 28.0, 105.0, 11.0, 0.0, 0.0, 0.0 ], [ 11.0, 11.0, 88.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 39.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.3, -2.6, -1.0, 0.0, 0.0, -0.0 ], [ -2.6, 10.3, -1.0, 0.0, 0.0, -0.0 ], [ -1.0, -1.0, 11.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 163.6, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 163.6, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 25.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 5.77, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb1In1Se2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.57843888, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20279.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2028", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2028" }, { "name": "ICSD", "value": "58721" }, { "name": "ICSD", "value": "616354" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2028" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Beryllium niobium (2/1)" ], "chemicalFormula": "Be2Nb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.269013356958858, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.9200421286484, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1904428333333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017654643703703066, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 294.0, 92.0, 92.0, 0.0, 0.0, 0.0 ], [ 92.0, 294.0, 92.0, 0.0, 0.0, 0.0 ], [ 92.0, 92.0, 294.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 105.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 105.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 105.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.0, -0.9, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, 4.0, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, -0.9, 4.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 159.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 159.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 159.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Be4Nb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.29309958, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2028.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20281", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20281" }, { "name": "ICSD", "value": "93218" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20281" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium iridium silicide (1/1/1)" ], "chemicalFormula": "DySiIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.71403197800815, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.0588065661708, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.058374589166667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4Si4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.26486771, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20281.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20282", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20282" }, { "name": "ICSD", "value": "93438" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20282" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium trifluoroplumbate" ], "chemicalFormula": "CsPbF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.680898079497112, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.1467819869665, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8132179707139997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3389999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.88e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3c", "name": "Space Group" }, { "scalars": 161, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Pb2F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.76699709, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20282.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20284", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20284" }, { "name": "ICSD", "value": "100568" }, { "name": "ICSD", "value": "41209" }, { "name": "ICSD", "value": "100567" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20284" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Palladium fluoride", "Palladium fluoride - HP" ], "chemicalFormula": "PdF2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.194649223827894, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 154.84959306576195, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3797273791266669, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03715437055555704, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -197.0, 217.0, 217.0, 0.0, 0.0, 0.0 ], [ 217.0, -197.0, 217.0, 0.0, 0.0, 0.0 ], [ 217.0, 217.0, -197.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -0.2, 2.2, 2.2, 0.0, 0.0, 0.0 ], [ 2.2, -0.2, 2.2, -0.0, -0.0, -0.0 ], [ 2.2, 2.2, -0.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 73.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 73.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 73.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": -75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.68, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -20.72, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pd4F8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.61207902, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20284.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20285", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20285" }, { "name": "ICSD", "value": "32546" }, { "name": "ICSD", "value": "27052" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20285" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium triplatinum oxide *", "Sodium platinum oxide (1/3/4)" ], "chemicalFormula": "NaPt3O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.5656688829675, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 193.03330368758031, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0869228543749996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.618125e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2Pt6O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.21142487, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20285.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20288", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20288" }, { "name": "ICSD", "value": "74015" }, { "name": "ICSD", "value": "81673" }, { "name": "ICSD", "value": "72939" }, { "name": "ICSD", "value": "27591" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20288" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium fluoride carbonate", "Cerium carbonate fluoride", "Bastnaesite-(Ce)" ], "chemicalFormula": "CeCO3F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.984995427279893, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 437.9495774104197, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0416120842261103, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17120000000000068, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666665833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62c", "name": "Space Group" }, { "scalars": 190, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ce6C6O18F6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -285.21427522, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20288.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20289", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20289" }, { "name": "ICSD", "value": "640036" }, { "name": "ICSD", "value": "25557" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20289" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium sodium sulfide", "Sodium indium sulfide" ], "chemicalFormula": "NaInS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8874501810920807, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.25847532151703, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2080482057812505, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8377, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na1In1S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.79544082, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20289.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20290", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20290" }, { "name": "ICSD", "value": "107282" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20290" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium copper lead (1/1/1)" ], "chemicalFormula": "TbCuPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.427023428118922, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 136.85324576705764, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.40441823722222203, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb2Cu2Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.27769759, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20290.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20291", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20291" }, { "name": "ICSD", "value": "105641" }, { "name": "ICSD", "value": "105642" }, { "name": "ICSD", "value": "648658" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20291" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead yttrium (3/1)" ], "chemicalFormula": "YPb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.991464483152654, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 118.08305174007012, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2893319999999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Y1Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.72599313, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20291.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20292", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20292" }, { "name": "ICSD", "value": "602676" }, { "name": "ICSD", "value": "106958" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20292" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium rhodium silicide (1/2/2)" ], "chemicalFormula": "Np(SiRh)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.32566345041637, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 80.24462891486267, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5871195947499999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0710791002500013, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00279942, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Np1Si2Rh2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.42670431, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20292.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20293", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20293" }, { "name": "ICSD", "value": "410349" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20293" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium platinum germanide (1/1/1) - beta" ], "chemicalFormula": "SmGePt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.258859564281217, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 246.6483395706822, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0957261083333332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014579822500000006, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm4Ge4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.73148576, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20293.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20294", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20294" }, { "name": "ICSD", "value": "110777" }, { "name": "ICSD", "value": "150226" }, { "name": "ICSD", "value": "110779" }, { "name": "ICSD", "value": "110780" }, { "name": "ICSD", "value": "110778" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20294" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium rhodium indide (1/1/5)", "Cerium rhodium indium (1/1/5) - HP" ], "chemicalFormula": "CeIn5Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.057716231444005, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 168.3908206213331, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4501737971428576, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11475804285714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1In5Rh1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.04858401, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20294.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20295", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20295" }, { "name": "ICSD", "value": "59258" }, { "name": "ICSD", "value": "160651" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20295" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium ytterbium tecto-heptanitridotetrasilicate", "Europium(II) ytterbium heptanitridotetrasilicate" ], "chemicalFormula": "EuYbSi4N7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.7038252009119095, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 311.73492074579144, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3182861912815385, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4733623423076923, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Yb2Eu2Si8N14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -212.69342163, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20295.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20296", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20296" }, { "name": "ICSD", "value": "1819" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20296" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt indium (1/2)" ], "chemicalFormula": "In2Co", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.55410283875451, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 224.07043204026198, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017942608333333016, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.049138020555555606, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11175215, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 132.0, 46.0, 75.0, 0.0, 0.0, 0.0 ], [ 46.0, 165.0, 57.0, 0.0, 0.0, 0.0 ], [ 75.0, 57.0, 148.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 23.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.9, -1.3, -5.0, 0.0, 0.0, 0.0 ], [ -1.3, 7.1, -2.1, 0.0, 0.0, 0.0 ], [ -5.0, -2.1, 10.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 41.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 79.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 43.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In8Co4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.99747248, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20296.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20298", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20298" }, { "name": "ICSD", "value": "59525" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20298" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium samarium (1/1)" ], "chemicalFormula": "SmIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.780747935651798, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.593324142436785, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4937714150000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.595e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm1In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.4272092, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20298.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-203", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-203" }, { "name": "ICSD", "value": "53961" }, { "name": "ICSD", "value": "646893" }, { "name": "ICSD", "value": "646896" }, { "name": "ICSD", "value": "646899" }, { "name": "ICSD", "value": "646900" }, { "name": "ICSD", "value": "646904" }, { "name": "ICSD", "value": "76729" }, { "name": "ICSD", "value": "42557" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-203" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel telluride (1/1)", "Imgreite", "Nickel telluride" ], "chemicalFormula": "NiTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.389328108593167, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.7478466502121, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18862292249999957, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0037149100000002377, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 154.0, 85.0, 69.0, 0.0, 0.0, 0.0 ], [ 85.0, 154.0, 69.0, 0.0, 0.0, 0.0 ], [ 69.0, 69.0, 154.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 29.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 29.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 35.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.0, -4.4, -2.5, 0.0, 0.0, 0.0 ], [ -4.4, 10.0, -2.5, 0.0, 0.0, 0.0 ], [ -2.5, -2.5, 8.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 35.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 35.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni2Te2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.59359433, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-203.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2030", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2030" }, { "name": "ICSD", "value": "657507" }, { "name": "ICSD", "value": "650577" }, { "name": "ICSD", "value": "600680" }, { "name": "ICSD", "value": "650579" }, { "name": "ICSD", "value": "41996" }, { "name": "ICSD", "value": "604472" }, { "name": "ICSD", "value": "56019" }, { "name": "ICSD", "value": "650581" }, { "name": "ICSD", "value": "52374" }, { "name": "ICSD", "value": "68472" }, { "name": "ICSD", "value": "24186" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2030" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ruthenium(IV) sulfide", "Ruthenium sulfide (1/2)", "Laurite", "Ruthenium(IV) persulfide", "Ruthenium(IV) disulfide", "Ruthenium(II) persulfide", "Ruthenium persulfide (1/1)" ], "chemicalFormula": "RuS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.06501364324892, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 180.92030513702264, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9953012210416669, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6675999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ru4S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.72639256, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2030.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20300", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20300" }, { "name": "ICSD", "value": "631476" }, { "name": "ICSD", "value": "53438" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20300" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium phosphide" ], "chemicalFormula": "EuP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.977428344716164, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 50.82039572923722, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0293325515476193, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.14562995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu1P1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.77542179, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20300.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20301", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20301" }, { "name": "ICSD", "value": "99190" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20301" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum palladium lead (2/2/1)" ], "chemicalFormula": "La2Pd2Pb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.025382032273964, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 256.78883016422776, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8541276889999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.999999999999999e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4Pd4Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.33560208, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20301.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20303", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20303" }, { "name": "ICSD", "value": "411746" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20303" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum nickel indium (1/1/4)" ], "chemicalFormula": "LaIn4Ni", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.706909433322355, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 283.06019556685465, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.40862200291666656, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2In8Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.08178246, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20303.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20304", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20304" }, { "name": "ICSD", "value": "240760" }, { "name": "ICSD", "value": "160622" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20304" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium nitride (1/2)", "Rhodium dinitride" ], "chemicalFormula": "RhN2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.630937046472747, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.977518650869754, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10647652341333351, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10647652341333291, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2166666666666665e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rh2N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.86953245, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20304.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20305", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20305" }, { "name": "ICSD", "value": "610689" }, { "name": "ICSD", "value": "610694" }, { "name": "ICSD", "value": "610695" }, { "name": "ICSD", "value": "610697" }, { "name": "ICSD", "value": "610698" }, { "name": "ICSD", "value": "610699" }, { "name": "ICSD", "value": "610700" }, { "name": "ICSD", "value": "610701" }, { "name": "ICSD", "value": "600849" }, { "name": "ICSD", "value": "43974" }, { "name": "ICSD", "value": "44845" }, { "name": "ICSD", "value": "24518" }, { "name": "ICSD", "value": "181197" }, { "name": "ICSD", "value": "165462" }, { "name": "ICSD", "value": "43360" }, { "name": "ICSD", "value": "41444" }, { "name": "ICSD", "value": "610682" }, { "name": "ICSD", "value": "610683" }, { "name": "ICSD", "value": "610684" }, { "name": "ICSD", "value": "610685" }, { "name": "ICSD", "value": "610686" }, { "name": "ICSD", "value": "610687" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20305" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium arsenide", "Indium arsenide (1/1)" ], "chemicalFormula": "InAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.335683859656887, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 59.049598691034944, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.24792279249999982, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.05e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 71.0, 38.0, 38.0, 0.0, 0.0, 0.0 ], [ 38.0, 71.0, 38.0, 0.0, 0.0, 0.0 ], [ 38.0, 38.0, 71.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 34.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 34.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 34.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 22.8, -8.0, -8.0, 0.0, 0.0, 0.0 ], [ -8.0, 22.8, -8.0, 0.0, 0.0, 0.0 ], [ -8.0, -8.0, 22.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 29.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 29.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 29.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.67, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.87547883, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20305.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20307", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20307" }, { "name": "ICSD", "value": "53277" }, { "name": "ICSD", "value": "627759" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20307" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper neptunium germanide (2/1/2)" ], "chemicalFormula": "Np(CuGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.107330232213547, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.68500997145824, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04815055525000034, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16041995908333373, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0065000000000008384, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027975660000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Np1Cu2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.14423485, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20307.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20308", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20308" }, { "name": "ICSD", "value": "88068" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20308" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium ruthenium silicide (1/1/1)" ], "chemicalFormula": "TmSiRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.398712412823507, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 210.66271364117677, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8638476825, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm4Si4Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.05491299, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20308.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20309", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20309" }, { "name": "ICSD", "value": "103418" }, { "name": "ICSD", "value": "103419" }, { "name": "ICSD", "value": "631506" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20309" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium lead (1/3)" ], "chemicalFormula": "EuPb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.465269466624655, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.74248016078482, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4052601137500007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.771404, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu1Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.03304582, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20309.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2031", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2031" }, { "name": "ICSD", "value": "58701" }, { "name": "ICSD", "value": "616247" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2031" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Beryllium copper (2/1)" ], "chemicalFormula": "Be2Cu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.046498548909188, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 53.681087157516465, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1457276616666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 294.0, 58.0, 58.0, 0.0, 0.0, 0.0 ], [ 58.0, 294.0, 58.0, 0.0, 0.0, 0.0 ], [ 58.0, 58.0, 294.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 130.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 130.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 130.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.6, -0.6, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, 3.6, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, -0.6, 3.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 137.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 137.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 137.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 126.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Be4Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.99038951, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2031.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20310", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20310" }, { "name": "ICSD", "value": "60838" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20310" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium indium selenide" ], "chemicalFormula": "LiInSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.253029235575696, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 436.7878414769419, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8802955805468753, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000972463749999708, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6234, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 53.0, 23.0, 18.0, 0.0, 0.0, 0.0 ], [ 23.0, 45.0, 18.0, 0.0, 0.0, 0.0 ], [ 18.0, 18.0, 57.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 25.1, -10.9, -4.7, 0.0, 0.0, 0.0 ], [ -10.9, 30.2, -5.9, 0.0, 0.0, 0.0 ], [ -4.7, -5.9, 21.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 79.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 89.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 72.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li4In4Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.52239766, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20310.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20311", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20311" }, { "name": "ICSD", "value": "169287" }, { "name": "ICSD", "value": "26889" }, { "name": "ICSD", "value": "182544" }, { "name": "ICSD", "value": "169315" }, { "name": "ICSD", "value": "169285" }, { "name": "ICSD", "value": "169253" }, { "name": "ICSD", "value": "166439" }, { "name": "ICSD", "value": "166440" }, { "name": "ICSD", "value": "169257" }, { "name": "ICSD", "value": "169259" }, { "name": "ICSD", "value": "169261" }, { "name": "ICSD", "value": "169263" }, { "name": "ICSD", "value": "169265" }, { "name": "ICSD", "value": "165938" }, { "name": "ICSD", "value": "169267" }, { "name": "ICSD", "value": "169269" }, { "name": "ICSD", "value": "169271" }, { "name": "ICSD", "value": "169283" }, { "name": "ICSD", "value": "165957" }, { "name": "ICSD", "value": "165958" }, { "name": "ICSD", "value": "165959" }, { "name": "ICSD", "value": "165960" }, { "name": "ICSD", "value": "169289" }, { "name": "ICSD", "value": "169291" }, { "name": "ICSD", "value": "169293" }, { "name": "ICSD", "value": "169295" }, { "name": "ICSD", "value": "169297" }, { "name": "ICSD", "value": "169299" }, { "name": "ICSD", "value": "162901" }, { "name": "ICSD", "value": "169303" }, { "name": "ICSD", "value": "169306" }, { "name": "ICSD", "value": "169309" }, { "name": "ICSD", "value": "169311" }, { "name": "ICSD", "value": "169313" }, { "name": "ICSD", "value": "163555" }, { "name": "ICSD", "value": "163556" }, { "name": "ICSD", "value": "163557" }, { "name": "ICSD", "value": "163558" }, { "name": "ICSD", "value": "163559" }, { "name": "ICSD", "value": "163560" }, { "name": "ICSD", "value": "163561" }, { "name": "ICSD", "value": "163562" }, { "name": "ICSD", "value": "169255" }, { "name": "ICSD", "value": "169970" }, { "name": "ICSD", "value": "166441" }, { "name": "ICSD", "value": "169301" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20311" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron selenide (1/1) - nonmagnetic", "Iron selenide", "Iron selenide - tetragonal", "Iron selenide - orthorhombic, LT", "Iron selenide - alpha LT", "Iron selenide - alpha", "Iron selenide - LT", "Iron selenide - NN AFM" ], "chemicalFormula": "FeSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.739657072028097, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 78.00080960805846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26813312179687543, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1294000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.235e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 91.0, 31.0, 3.0, 0.0, 0.0, 0.0 ], [ 31.0, 91.0, 3.0, 0.0, 0.0, 0.0 ], [ 3.0, 3.0, 10.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 62.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.5, -4.1, -2.6, 0.0, 0.0, 0.0 ], [ -4.1, 12.5, -2.6, 0.0, 0.0, 0.0 ], [ -2.6, -2.6, 103.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 749.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 749.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 36.91, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe2Se2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.97358961, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20311.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20314", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20314" }, { "name": "ICSD", "value": "107499" }, { "name": "ICSD", "value": "107502" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20314" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iridium neptunium tin (1/1/1)" ], "chemicalFormula": "NpSnIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.237327357164991, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 191.71873060336975, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3848284123611102, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.152313122222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Np3Sn3Ir3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.91743152, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20314.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20315", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20315" }, { "name": "ICSD", "value": "42920" }, { "name": "ICSD", "value": "180620" }, { "name": "ICSD", "value": "161963" }, { "name": "ICSD", "value": "161964" }, { "name": "ICSD", "value": "161965" }, { "name": "ICSD", "value": "618127" }, { "name": "ICSD", "value": "163504" }, { "name": "ICSD", "value": "163512" }, { "name": "ICSD", "value": "163513" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20315" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium indium carbide (2/1/1)" ], "chemicalFormula": "Ti2InC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.063189593036405, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 121.90746142502415, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6739481092708344, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.78875e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 281.0, 66.0, 53.0, 0.0, 0.0, -0.0 ], [ 66.0, 281.0, 53.0, 0.0, 0.0, -0.0 ], [ 53.0, 53.0, 241.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 83.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 83.0, 0.0 ], [ -0.0, -0.0, -0.0, 0.0, 0.0, 108.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.9, -0.8, -0.7, 0.0, 0.0, 0.0 ], [ -0.8, 3.9, -0.7, 0.0, 0.0, 0.0 ], [ -0.7, -0.7, 4.4, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 12.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.1, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 9.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 126.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti4In2C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.87821143, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20315.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20316", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20316" }, { "name": "ICSD", "value": "655565" }, { "name": "ICSD", "value": "62230" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20316" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead phosphorus triselenide", "Lead triselenidophosphate(IV)" ], "chemicalFormula": "PPbSe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.7552544000002275, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 548.2609153600158, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3225949982752979, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6562999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2540000000000002e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "P4Pb4Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.74719211, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20316.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20318", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20318" }, { "name": "ICSD", "value": "42529" }, { "name": "ICSD", "value": "76629" }, { "name": "ICSD", "value": "614745" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20318" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese boride (2/1)", "Manganese boride (2/1) - epsilon" ], "chemicalFormula": "Mn2B", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.596757470956969, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 52.76082880713176, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3976352131417613, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 489.0, 214.0, 214.0, 0.0, 0.0, 0.0 ], [ 214.0, 532.0, 237.0, 0.0, 0.0, 0.0 ], [ 214.0, 237.0, 532.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 163.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 214.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 214.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.7, -0.8, -0.8, 0.0, 0.0, 0.0 ], [ -0.8, 2.6, -0.8, 0.0, 0.0, 0.0 ], [ -0.8, -0.8, 2.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 4.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 320.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 319.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 172.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 320.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn4B2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.38026506, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20318.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20320", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20320" }, { "name": "ICSD", "value": "169418" }, { "name": "ICSD", "value": "73389" }, { "name": "ICSD", "value": "60526" }, { "name": "ICSD", "value": "169421" }, { "name": "ICSD", "value": "169424" }, { "name": "ICSD", "value": "169427" }, { "name": "ICSD", "value": "169430" }, { "name": "ICSD", "value": "606" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20320" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium telluride - I", "Indium telluride (1/1)" ], "chemicalFormula": "InTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.986867045265045, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 268.95170452756025, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.29290202625000017, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012914222763156236, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 54.0, 13.0, 13.0, 0.0, 0.0, 0.0 ], [ 13.0, 29.0, 12.0, 0.0, 0.0, 0.0 ], [ 13.0, 12.0, 29.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 21.7, -6.8, -6.8, 0.0, -0.0, -0.0 ], [ -6.8, 43.3, -15.2, 0.0, 0.0, -0.0 ], [ -6.8, -15.2, 43.3, -0.0, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, 86.8, -0.0, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, 85.3, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 85.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In4Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.79912749, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20320.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20321", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20321" }, { "name": "ICSD", "value": "86193" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20321" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium rhodium germanide (1/1/1)" ], "chemicalFormula": "UGeRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.362316037612779, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 222.20962558961645, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5751971533333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6063908, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Ge4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -99.96770952, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20321.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20322", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20322" }, { "name": "ICSD", "value": "81756" }, { "name": "ICSD", "value": "627709" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20322" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper lanthanum germanide (2/1/2)", "Lanthanum copper germanide (1/2/2)" ], "chemicalFormula": "La(CuGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.426534031859496, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 91.95975448784299, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5614228474999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1Cu2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.17600361, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20322.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20324", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20324" }, { "name": "ICSD", "value": "161972" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20324" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium barium copper oxide (1/2/3/7)" ], "chemicalFormula": "Ba2LuCu3O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.109359714477735, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 175.70476443402686, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2080074175961544, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03368893399038608, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.923076923076923e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmm", "name": "Space Group" }, { "scalars": 47, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Lu1Cu3O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.0128952, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20324.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20325", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20325" }, { "name": "ICSD", "value": "42928" }, { "name": "ICSD", "value": "163844" }, { "name": "ICSD", "value": "163847" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20325" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium indium carbide (3/1/1)", "Indium titanium carbide (1/3/1)" ], "chemicalFormula": "Ti3InC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.865035998981917, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 76.565436652444, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5486080097500008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.480000000000001e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 292.0, 71.0, 71.0, 0.0, 0.0, 0.0 ], [ 71.0, 292.0, 71.0, 0.0, 0.0, 0.0 ], [ 71.0, 71.0, 292.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 81.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 81.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 81.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.8, -0.7, -0.7, 0.0, 0.0, 0.0 ], [ -0.7, 3.8, -0.7, 0.0, 0.0, 0.0 ], [ -0.7, -0.7, 3.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 145.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 145.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 145.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti3In1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.38449183, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20325.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20326", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20326" }, { "name": "ICSD", "value": "74390" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20326" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium hexathiodiphosphate(IV)" ], "chemicalFormula": "U(PS3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3729661208878756, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 484.7920778022876, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0649690717294977, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22222222777777778, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/m", "name": "Space Group" }, { "scalars": 84, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2P4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.95186804, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20326.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20327", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20327" }, { "name": "ICSD", "value": "24351" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20327" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium phosphide (1/2)" ], "chemicalFormula": "TiP2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.2690958219150135, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 170.85706088582498, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8199571242857147, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 220.0, 68.0, 74.0, 0.0, 0.0, 0.0 ], [ 68.0, 301.0, 72.0, 0.0, 0.0, 0.0 ], [ 74.0, 72.0, 240.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 70.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 107.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 103.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.3, -0.9, -1.4, 0.0, 0.0, 0.0 ], [ -0.9, 3.7, -0.8, 0.0, 0.0, 0.0 ], [ -1.4, -0.8, 4.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti4P8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.67349096, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20327.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20328", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20328" }, { "name": "ICSD", "value": "60537" }, { "name": "ICSD", "value": "652122" }, { "name": "ICSD", "value": "23710" }, { "name": "ICSD", "value": "652129" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20328" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Triuranium tetraselenide", "Uranium selenide (3/4)" ], "chemicalFormula": "U3Se4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.494533543946714, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 325.92843003102837, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0754938020535718, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024134473214329155, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3711791214285716, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U6Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.73893829, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20328.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20329", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20329" }, { "name": "ICSD", "value": "95671" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20329" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver indium oxide" ], "chemicalFormula": "InAgO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.831409010639288, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.8146784759147, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4175673681249998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 6.238000000013955e-05, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2413000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In2Ag2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.38008628, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20329.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2033", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2033" }, { "name": "ICSD", "value": "76402" }, { "name": "ICSD", "value": "76635" }, { "name": "ICSD", "value": "152813" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2033" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel nitride (3/1)" ], "chemicalFormula": "Ni3N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.019194328983037, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 78.72279505222166, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.06464126309499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_322", "name": "Space Group" }, { "scalars": 182, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "622", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 282.0, 151.0, 156.0, 0.0, 0.0, 0.0 ], [ 151.0, 282.0, 156.0, 0.0, 0.0, 0.0 ], [ 156.0, 156.0, 283.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 89.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 89.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 66.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.7, -1.9, -2.1, 0.0, 0.0, -0.0 ], [ -1.9, 5.7, -2.1, 0.0, 0.0, -0.0 ], [ -2.1, -2.1, 5.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.3, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 11.3, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 15.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni6N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.08489162, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2033.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20330", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20330" }, { "name": "ICSD", "value": "151748" }, { "name": "ICSD", "value": "151749" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20330" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese iridium silicide (3/1/1)" ], "chemicalFormula": "Mn3SiIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.940615429247757, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 257.3285994589349, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.21219097682758417, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12859192380000017, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.352694765, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn12Si4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -171.32371124, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20330.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20331", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20331" }, { "name": "ICSD", "value": "418754" }, { "name": "ICSD", "value": "30358" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20331" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper antimonide selenide (1/1/2)", "Copper(I) antimony selenide" ], "chemicalFormula": "CuSbSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.862355005839629, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 388.881349649699, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20834709242187532, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6351999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu4Sb4Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.14211649, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20331.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20332", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20332" }, { "name": "ICSD", "value": "657928" }, { "name": "ICSD", "value": "412441" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20332" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium palladium magnesium", "Gadolinium magnesium palladium (1/1/1)" ], "chemicalFormula": "GdMgPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.1252551161878035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.33750496395743, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6820567166666657, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0026000000000001577, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4183320555555556, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd3Mg3Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.73650334, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20332.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20333", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20333" }, { "name": "ICSD", "value": "75052" }, { "name": "ICSD", "value": "75053" }, { "name": "ICSD", "value": "75054" }, { "name": "ICSD", "value": "75055" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20333" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium manganese silicide (1/1/1)" ], "chemicalFormula": "PrMnSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.1253559037185905, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 121.41219898677217, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4863411321264361, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009178689540229712, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62489475, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr2Mn2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.64430391, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20333.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20335", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20335" }, { "name": "ICSD", "value": "68280" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20335" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium manganese phosphide (1/1/1)" ], "chemicalFormula": "MnNbP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.462931247901432, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 159.1517056409458, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8102366948248493, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3638460333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 371.0, 111.0, 211.0, 0.0, 0.0, 0.0 ], [ 111.0, 344.0, 190.0, 0.0, 0.0, 0.0 ], [ 211.0, 190.0, 324.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 141.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 118.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 95.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.3, 0.2, -2.9, 0.0, 0.0, 0.0 ], [ 0.2, 4.3, -2.7, 0.0, 0.0, 0.0 ], [ -2.9, -2.7, 6.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 228.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 227.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 94.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 229.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.68, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn4Nb4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.44505414, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20335.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20336", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20336" }, { "name": "ICSD", "value": "106096" }, { "name": "ICSD", "value": "652817" }, { "name": "ICSD", "value": "652809" }, { "name": "ICSD", "value": "652810" }, { "name": "ICSD", "value": "652814" }, { "name": "ICSD", "value": "106095" }, { "name": "ICSD", "value": "150480" }, { "name": "ICSD", "value": "603089" }, { "name": "ICSD", "value": "652815" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20336" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin uranium (3/1)" ], "chemicalFormula": "USn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.914807533795994, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 99.51015104941692, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.12222098124999992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.474864075, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1Sn3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.81191851, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20336.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20337", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20337" }, { "name": "ICSD", "value": "39607" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20337" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Lead zirconate" ], "chemicalFormula": "ZrPbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.533521727715792, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 76.35838416475433, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8629171507500013, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03197960399999822, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6739, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Amm2", "name": "Space Group" }, { "scalars": 38, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 219.0, 79.0, 93.0, 0.0, 0.0, 0.0 ], [ 79.0, 156.0, 74.0, 0.0, 0.0, 0.0 ], [ 93.0, 74.0, 230.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 39.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 64.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 25.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.1, -2.3, -1.8, 0.0, 0.0, 0.0 ], [ -2.3, 8.4, -1.8, 0.0, 0.0, 0.0 ], [ -1.8, -1.8, 5.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 25.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 40.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 122.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -1.16653, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 0.0 ], [ 1.57219, -0.17962, 2.19649, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 2.19649, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Zr1Pb1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.26337251, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20337.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20338", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20338" }, { "name": "ICSD", "value": "602476" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20338" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium cerium nickel (3/1/2)" ], "chemicalFormula": "CeAl3Ni2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.752871178267935, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 97.69123785889776, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6051371699999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.02275023333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Al3Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.36938821, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20338.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20339", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20339" }, { "name": "ICSD", "value": "404848" }, { "name": "ICSD", "value": "107330" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20339" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium nickel titanium (1/2/2)", "Titanium nickel indium (2/2/1)" ], "chemicalFormula": "Ti2InNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.236619488029143, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 300.99973724297155, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4145698826666674, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti8In4Ni8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -128.57984596, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20339.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2034", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2034" }, { "name": "ICSD", "value": "43017" }, { "name": "ICSD", "value": "108194" }, { "name": "ICSD", "value": "167898" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2034" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tungsten carbide (2/1) - beta", "Tungsten carbide (2/1)", "Tungsten carbide (2/1) - HT" ], "chemicalFormula": "W2C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 16.567175464419307, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 152.226596898383, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.01601107041666457, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06570601249999974, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 545.0, 185.0, 267.0, 0.0, 0.0, 0.0 ], [ 185.0, 544.0, 251.0, 0.0, 0.0, 0.0 ], [ 267.0, 251.0, 516.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 202.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 194.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 156.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.5, -0.3, -1.1, 0.0, 0.0, 0.0 ], [ -0.3, 2.4, -1.0, 0.0, 0.0, 0.0 ], [ -1.1, -1.0, 3.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 334.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 167.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 334.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 164.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 335.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 170.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "W8C4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -140.76688789, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2034.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20340", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20340" }, { "name": "ICSD", "value": "169218" }, { "name": "ICSD", "value": "44772" }, { "name": "ICSD", "value": "164616" }, { "name": "ICSD", "value": "631405" }, { "name": "ICSD", "value": "169203" }, { "name": "ICSD", "value": "1565" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20340" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium nitride - unstable", "Europium nitride" ], "chemicalFormula": "EuN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.414486031118773, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 32.75313620777042, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9959764036900012, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0000767, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.25600025, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20340.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20341", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20341" }, { "name": "ICSD", "value": "81744" }, { "name": "ICSD", "value": "656523" }, { "name": "ICSD", "value": "53712" }, { "name": "ICSD", "value": "53713" }, { "name": "ICSD", "value": "637116" }, { "name": "ICSD", "value": "637117" }, { "name": "ICSD", "value": "55934" }, { "name": "ICSD", "value": "55935" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20341" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium dimanganese germanide", "Germanium manganese uranium (2/2/1)", "Manganese uranium germanide (2/1/2)", "Uranium manganese germanide (1/2/2)" ], "chemicalFormula": "U(MnGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.837687171418278, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.24648603715649, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20528554955172496, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27009326, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.88495875, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20341.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20342", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20342" }, { "name": "ICSD", "value": "82964" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20342" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diytterbium distannate" ], "chemicalFormula": "Yb2Sn2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.8970226740503415, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 292.4894337930755, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.476481464886364, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009357372159086275, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18768031818181818, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Sn4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -135.90076001, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20342.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20343", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20343" }, { "name": "ICSD", "value": "409547" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20343" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium aurate" ], "chemicalFormula": "NaAuO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.533400086282407, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.07460370850842, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0974325543749996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02548706000000056, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0651000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.80625e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2Au2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.88655754, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20343.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20344", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20344" }, { "name": "ICSD", "value": "632012" }, { "name": "ICSD", "value": "632027" }, { "name": "ICSD", "value": "631996" }, { "name": "ICSD", "value": "53461" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20344" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron germanide (3/1)", "Iron germanium (3/1)" ], "chemicalFormula": "Fe3Ge", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.30350027804687, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.03033925410845, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09089443125000063, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008560322500000161, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.595278725, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 224.0, 154.0, 154.0, 0.0, 0.0, 0.0 ], [ 154.0, 224.0, 154.0, 0.0, 0.0, 0.0 ], [ 154.0, 154.0, 224.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 106.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 106.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 106.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.1, -4.1, -4.1, 0.0, 0.0, 0.0 ], [ -4.1, 10.1, -4.1, 0.0, 0.0, 0.0 ], [ -4.1, -4.1, 10.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe3Ge1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.36941138, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20344.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20345", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20345" }, { "name": "ICSD", "value": "61685" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20345" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium cobalt carbide" ], "chemicalFormula": "GdCoC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.132027341572469, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 93.19320466249579, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2630837112499999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03310000000000013, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.269411133333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mmc", "name": "Space Group" }, { "scalars": 131, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2Co2C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.44892105, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20345.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20346", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20346" }, { "name": "ICSD", "value": "370040" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20346" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium cobalt indium (1/2/1)" ], "chemicalFormula": "TbInCo2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.939391891533981, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 145.48712552327837, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.25301789666666696, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5468607, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmma", "name": "Space Group" }, { "scalars": 51, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb2In2Co4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.16082754, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20346.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20347", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20347" }, { "name": "ICSD", "value": "415953" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20347" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium platinum stannide - NP" ], "chemicalFormula": "NdSnPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.75766552816696, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 282.80730730201657, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0379185641666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013694663055555445, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Sn4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.77970091, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20347.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20350", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20350" }, { "name": "ICSD", "value": "61687" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20350" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium cobalt carbide" ], "chemicalFormula": "DyCoC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.539034795219665, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.79308910518739, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3155544512499991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08542768333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mmc", "name": "Space Group" }, { "scalars": 131, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy2Co2C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.76275636, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20350.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20351", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20351" }, { "name": "ICSD", "value": "640192" }, { "name": "ICSD", "value": "41443" }, { "name": "ICSD", "value": "165466" }, { "name": "ICSD", "value": "24517" }, { "name": "ICSD", "value": "181196" }, { "name": "ICSD", "value": "53105" }, { "name": "ICSD", "value": "640182" }, { "name": "ICSD", "value": "640186" }, { "name": "ICSD", "value": "640184" }, { "name": "ICSD", "value": "640185" }, { "name": "ICSD", "value": "600506" }, { "name": "ICSD", "value": "600858" }, { "name": "ICSD", "value": "640191" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20351" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Indium phosphide (1/1)", "Indium phosphide" ], "chemicalFormula": "InP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.581623225479418, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 52.83998339624193, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22749768904761947, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4679000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 87.0, 46.0, 46.0, 0.0, 0.0, 0.0 ], [ 46.0, 87.0, 46.0, 0.0, 0.0, 0.0 ], [ 46.0, 46.0, 87.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 42.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 42.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 42.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 18.2, -6.3, -6.3, 0.0, 0.0, 0.0 ], [ -6.3, 18.2, -6.3, 0.0, 0.0, 0.0 ], [ -6.3, -6.3, 18.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.63, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.09881, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.09881, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.09881 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.057048, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "In1P1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.5817395, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20351.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20352", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20352" }, { "name": "ICSD", "value": "65258" }, { "name": "ICSD", "value": "39267" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20352" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium diindium oxide" ], "chemicalFormula": "Ba3In2O6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.1472797952852485, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.24841558221382, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5219922570454547, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8820000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.909090909090909e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba3In2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.36486142, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20352.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20353", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20353" }, { "name": "ICSD", "value": "109240" }, { "name": "ICSD", "value": "634206" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20353" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium gallium (1/1)", "Gadolinium gallide (1/1)" ], "chemicalFormula": "GdGa", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.4515416113245, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 101.1596043276044, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6208208524999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.731062775, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd2Ga2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.74427285, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20353.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20354", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20354" }, { "name": "ICSD", "value": "66948" }, { "name": "ICSD", "value": "87117" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20354" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium manganese germanide", "Magnesium manganese germanide (1/1/1)" ], "chemicalFormula": "MgMnGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.056272425730727, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 99.76033189154981, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20156549212643662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7280417833333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 140.0, 59.0, 41.0, 0.0, 0.0, 0.0 ], [ 59.0, 140.0, 41.0, 0.0, 0.0, 0.0 ], [ 41.0, 41.0, 153.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 40.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 40.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 76.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.0, -3.3, -1.5, 0.0, 0.0, 0.0 ], [ -3.3, 9.0, -1.5, 0.0, 0.0, 0.0 ], [ -1.5, -1.5, 7.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg2Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.96077573, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20354.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20355", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20355" }, { "name": "ICSD", "value": "83895" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20355" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium cobalt silicide (2/1/3)" ], "chemicalFormula": "Ce2CoSi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.119504653962383, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 229.79252220619793, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7577004000000009, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09637576666666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Co2Si6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.62595511, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20355.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20356", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20356" }, { "name": "ICSD", "value": "9100" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20356" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium antimony oxide (2/1/2)" ], "chemicalFormula": "Ce2SbO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.033212821436883, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 102.46506583156352, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9451438345, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20544256, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Sb1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.19712971, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20356.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20357", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20357" }, { "name": "ICSD", "value": "410293" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20357" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium platinum indium (2/2/1)" ], "chemicalFormula": "Ce2InPt2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.227955813686856, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.2568902311398, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0437829889999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0010960599999999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4In2Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.86153843, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20357.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20358", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20358" }, { "name": "ICSD", "value": "58512" }, { "name": "ICSD", "value": "612076" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20358" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold indium uranium (2/1/1)" ], "chemicalFormula": "UInAu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.024500070551102, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 88.42078711483933, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.21852729375000113, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.028478899062499785, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62973505, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1In1Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.43845912, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20358.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20360", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20360" }, { "name": "ICSD", "value": "59513" }, { "name": "ICSD", "value": "640330" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20360" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium plutonium (3/1)" ], "chemicalFormula": "PuIn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.59383900212571, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 101.85190412322181, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2338528092187495, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.458164625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.43187046, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20360.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20362", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20362" }, { "name": "ICSD", "value": "76056" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20362" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese nickel nitride (3/1/1)" ], "chemicalFormula": "Mn3NiN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.973612887990222, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.556284073104905, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2177596853035851, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05831212081609216, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.77236686, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn3Ni1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.29645725, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20362.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20363", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20363" }, { "name": "ICSD", "value": "106717" }, { "name": "ICSD", "value": "107094" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20363" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium lithium platinum (2/1/1)", "Lithium platinum gallium (1/1/2)" ], "chemicalFormula": "LiGa2Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.652125311577125, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.746220919104594, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6188945899999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li1Ga2Pt1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.50093612, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20363.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20364", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20364" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20364" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "K3Rh(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5755437399342003, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 319.93821802506574, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3066013168509094, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5651758353734841, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0008193727272727272, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K3Rh1N6O12", "name": "Full Formula" }, { "scalars": "superoxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.41438534, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20364.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20365", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20365" }, { "name": "ICSD", "value": "57109" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20365" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium germanide (1/3)" ], "chemicalFormula": "NpGe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.988823003427436, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.62576348405788, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.21050513218749956, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.779891, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np1Ge3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.65212966, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20365.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20366", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20366" }, { "name": "ICSD", "value": "103964" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20366" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium samarium (1/3)" ], "chemicalFormula": "Sm3Ga", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.790910123840477, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.00290440101483, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2343066462500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07678304354166521, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01663885, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm3Ga1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.1223671, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20366.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20369", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20369" }, { "name": "ICSD", "value": "621350" }, { "name": "ICSD", "value": "102185" }, { "name": "ICSD", "value": "621357" }, { "name": "ICSD", "value": "621358" }, { "name": "ICSD", "value": "621359" }, { "name": "ICSD", "value": "621362" }, { "name": "ICSD", "value": "621363" }, { "name": "ICSD", "value": "621368" }, { "name": "ICSD", "value": "171678" }, { "name": "ICSD", "value": "603839" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20369" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cerium indium (1/3)", "Cerium triindide" ], "chemicalFormula": "CeIn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.712608719682107, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 104.32881716086014, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4168843899999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2070439, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 88.0, 29.0, 29.0, 0.0, 0.0, -0.0 ], [ 29.0, 88.0, 29.0, -0.0, 0.0, 0.0 ], [ 29.0, 29.0, 88.0, 0.0, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, 38.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 38.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, 38.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.6, -3.4, -3.4, 0.0, -0.0, 0.0 ], [ -3.4, 13.6, -3.4, 0.0, 0.0, -0.0 ], [ -3.4, -3.4, 13.6, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 26.5, -0.0, -0.0 ], [ -0.0, 0.0, 0.0, -0.0, 26.5, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, -0.0, 26.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ce1In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.77252819, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20369.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20370", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20370" }, { "name": "ICSD", "value": "79579" }, { "name": "ICSD", "value": "261277" }, { "name": "ICSD", "value": "182310" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20370" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium copper oxide phosphide (1/1/1/1)", "Uranium copper(I) phosphide oxide", "Uranium copper oxide phosphide" ], "chemicalFormula": "UCuPO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.928997207527646, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 116.58330187800064, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.78876108983631, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.497222525, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "U2Cu2P2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.37322871, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20370.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20372", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20372" }, { "name": "ICSD", "value": "43381" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20372" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium - beta" ], "chemicalFormula": "Ce", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.710952059278627, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 106.83933047571097, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04726190500000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04726190500000005, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001348925, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "scalars": "Ce4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.57216262, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20372.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20373", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20373" }, { "name": "ICSD", "value": "612865" }, { "name": "ICSD", "value": "612873" }, { "name": "ICSD", "value": "612882" }, { "name": "ICSD", "value": "44339" }, { "name": "ICSD", "value": "603543" }, { "name": "ICSD", "value": "612862" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20373" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt boride (3/1)", "Cobat boride (3/1)" ], "chemicalFormula": "Co3B", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.291936248248364, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 150.28319999439896, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17899972916666673, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02177756125000041, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.890479625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Co12B4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.89894882, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20373.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20374", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20374" }, { "name": "ICSD", "value": "416882" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20374" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diholmium dioxide cyanamide" ], "chemicalFormula": "Ho2C(NO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.832573716387455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 97.67084667944142, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5179337080014292, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9960999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4285714285714284e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ho2C1N2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.38288827, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20374.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20376", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20376" }, { "name": "ICSD", "value": "99691" }, { "name": "ICSD", "value": "59863" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20376" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium trioxoborate", "Cerium triborate" ], "chemicalFormula": "Ce(BO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.191911463404812, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.75739845579375, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1324459752500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010883263850001157, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19449999999999967, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10000050499999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2B6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.39953921, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20376.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20378", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20378" }, { "name": "ICSD", "value": "408579" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20378" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium gold indium (1/1/1)" ], "chemicalFormula": "CaInAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.866867660206037, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 297.0846928685949, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6770862166666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4In4Au4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.10298372, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20378.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20379", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20379" }, { "name": "ICSD", "value": "109244" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20379" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium thorium (1/1)" ], "chemicalFormula": "DyTh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.17792148210694, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.36931210341888, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1487261249999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1487261249999996, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.65e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1Th1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.71364737, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20379.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2038", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2038" }, { "name": "ICSD", "value": "650945" }, { "name": "ICSD", "value": "2245" }, { "name": "ICSD", "value": "650921" }, { "name": "ICSD", "value": "63607" }, { "name": "ICSD", "value": "650932" }, { "name": "ICSD", "value": "72823" }, { "name": "ICSD", "value": "650939" }, { "name": "ICSD", "value": "650910" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2038" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium sulfide (3.05/4)", "Samarium sulfide (3/4)" ], "chemicalFormula": "Sm3S4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.314503675329021, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 304.70062825389476, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3946825816071438, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.042176250714285324, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9285714285714284e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm6S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.54952651, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2038.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20380", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20380" }, { "name": "ICSD", "value": "83992" }, { "name": "ICSD", "value": "83989" }, { "name": "ICSD", "value": "83990" }, { "name": "ICSD", "value": "83991" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20380" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium manganese silicide (1/1/1)" ], "chemicalFormula": "HoMnSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.659635492244339, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 215.01652075312379, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5214787954597687, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.041837213136289186, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7942465833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho4Mn4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.91752914, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20380.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20381", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20381" }, { "name": "ICSD", "value": "409897" }, { "name": "ICSD", "value": "261002" }, { "name": "ICSD", "value": "156269" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20381" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium palladium gallium", "Hafnium palladium gallium (1/1/1)" ], "chemicalFormula": "HfGaPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.277700450692668, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 313.29892210507734, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7242487416666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62c", "name": "Space Group" }, { "scalars": 190, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hf6Ga6Pd6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -121.98232587, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20381.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20382", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20382" }, { "name": "ICSD", "value": "106088" }, { "name": "ICSD", "value": "169009" }, { "name": "ICSD", "value": "660295" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20382" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tin titanium (5/6) - hexagonal", "Tin titanium (5/6)" ], "chemicalFormula": "Ti6Sn5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.813391813695601, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 429.30834325681207, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36804493681818234, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0004934272727272727, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 176.0, 81.0, 59.0, 0.0, 0.0, 0.0 ], [ 81.0, 176.0, 59.0, 0.0, 0.0, 0.0 ], [ 59.0, 59.0, 196.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 58.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 58.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, 48.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.5, -3.0, -1.4, 0.0, 0.0, -0.0 ], [ -3.0, 7.5, -1.4, 0.0, 0.0, -0.0 ], [ -1.4, -1.4, 5.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.3, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 17.3, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 21.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti12Sn10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -142.97030495, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20382.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20383", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20383" }, { "name": "ICSD", "value": "93217" }, { "name": "ICSD", "value": "93221" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20383" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium iridium silicide (1/1/1)" ], "chemicalFormula": "TbSiIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.510269193971412, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 218.83853252779588, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.042488337222223, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Si4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.18410342, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20383.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20384", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20384" }, { "name": "ICSD", "value": "93150" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20384" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium silver arsenide (1/1/2)" ], "chemicalFormula": "CeAgAs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.6834002177270015, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 171.9571707370112, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7852594687500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.122757725, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Ag2As4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.45843337, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20384.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20385", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20385" }, { "name": "ICSD", "value": "98502" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20385" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium carbide indide (3/1/1)" ], "chemicalFormula": "Nd3InC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.864369168458367, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 135.3601962505106, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3242837907499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd3In1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.86873785, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20385.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20387", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20387" }, { "name": "ICSD", "value": "108435" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20387" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin europium (3/1)" ], "chemicalFormula": "EuSn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.6699869710354935, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 110.00147271601796, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4733276337500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.734151125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu1Sn3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.23358208, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20387.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20388", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20388" }, { "name": "ICSD", "value": "77233" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20388" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead praseodymium carbide (1/3/1)" ], "chemicalFormula": "Pr3PbC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.111780162671308, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 208.52927485198146, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5540498142499999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8355944563333346, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.01596898, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr3Pb1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.49060364, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20388.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20389", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20389" }, { "name": "ICSD", "value": "102033" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20389" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium sodium lead (1/2/1)" ], "chemicalFormula": "Na2CdPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.747868857641424, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 105.61780956800376, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16125553999999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2Cd1Pb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.88521411, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20389.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2039", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2039" }, { "name": "ICSD", "value": "108596" }, { "name": "ICSD", "value": "109246" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2039" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Scandium manganese (1/2)", "Manganese scandium (2/1)" ], "chemicalFormula": "ScMn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.156884611211237, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 167.03549393742492, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1429269925862068, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0008541, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 233.0, 157.0, 120.0, 0.0, 0.0, 0.0 ], [ 157.0, 233.0, 120.0, 0.0, 0.0, 0.0 ], [ 120.0, 120.0, 243.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 29.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 29.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 38.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.4, -4.8, -1.8, 0.0, 0.0, -0.0 ], [ -4.8, 8.4, -1.8, 0.0, 0.0, -0.0 ], [ -1.8, -1.8, 5.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 34.5, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 34.5, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 26.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 166.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 166.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 167.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.48, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc4Mn8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.31189326, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2039.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20390", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20390" }, { "name": "ICSD", "value": "416900" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20390" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium platinum stannide (1/1/1) - HP" ], "chemicalFormula": "PrSnPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.62392653435968, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 213.212069424413, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0368863666666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.111111111111111e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr3Sn3Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.86043904, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20390.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20391", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20391" }, { "name": "ICSD", "value": "614545" }, { "name": "ICSD", "value": "23786" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20391" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Molybdenum iridium boride (2/1/2)" ], "chemicalFormula": "B2Mo2Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.803797370383949, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 228.3035431223384, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3970753991666669, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03610229516666763, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "B8Mo8Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -183.73440925, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20391.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20393", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20393" }, { "name": "ICSD", "value": "391433" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20393" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium platinum indium (2/2/1)" ], "chemicalFormula": "Sr2InPt2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.739244339473485, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 258.4987223607477, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8275833819999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4In2Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.6741592, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20393.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20394", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20394" }, { "name": "ICSD", "value": "103417" }, { "name": "ICSD", "value": "631509" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20394" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium lead (1/1)" ], "chemicalFormula": "EuPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.426834006643675, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 126.5336380383318, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5161838075, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.568787425, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu2Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.08817248, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20394.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20395", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20395" }, { "name": "ICSD", "value": "107965" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20395" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Rhodium vanadium arsenide (1/1/1)" ], "chemicalFormula": "VAsRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.653651265192662, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 175.5925458797527, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4687301775000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001737217916666367, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3313901833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 239.0, 133.0, 133.0, 0.0, 0.0, 0.0 ], [ 133.0, 327.0, 143.0, 0.0, 0.0, 0.0 ], [ 133.0, 143.0, 284.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 65.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 97.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 77.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.3, -1.6, -2.1, 0.0, 0.0, 0.0 ], [ -1.6, 4.3, -1.4, 0.0, 0.0, 0.0 ], [ -2.1, -1.4, 5.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 183.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 181.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 185.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V4As4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.96505659, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20395.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20396", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20396" }, { "name": "ICSD", "value": "260289" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20396" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium dicalcium triniobate(V)" ], "chemicalFormula": "RbCa2Nb3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.174288847320696, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 240.4062217477267, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1239637264062488, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04660504531249998, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4813999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb1Ca2Nb3O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.62662741, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20396.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20397", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20397" }, { "name": "ICSD", "value": "41167" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20397" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium diindium telluride" ], "chemicalFormula": "Sr(InTe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.27656593396558, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 520.9278225265293, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7379265628571429, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8837999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7714285714285714e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cccm", "name": "Space Group" }, { "scalars": 66, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2In4Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.72445722, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20397.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-204", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-204" }, { "name": "ICSD", "value": "620992" }, { "name": "ICSD", "value": "102146" }, { "name": "ICSD", "value": "620997" }, { "name": "ICSD", "value": "620998" }, { "name": "ICSD", "value": "621001" }, { "name": "ICSD", "value": "621003" }, { "name": "ICSD", "value": "621004" }, { "name": "ICSD", "value": "620994" }, { "name": "ICSD", "value": "621006" }, { "name": "ICSD", "value": "657903" }, { "name": "ICSD", "value": "621008" }, { "name": "ICSD", "value": "621009" }, { "name": "ICSD", "value": "106386" }, { "name": "ICSD", "value": "621012" }, { "name": "ICSD", "value": "621013" }, { "name": "ICSD", "value": "621014" }, { "name": "ICSD", "value": "621015" }, { "name": "ICSD", "value": "621017" }, { "name": "ICSD", "value": "621005" }, { "name": "ICSD", "value": "620989" }, { "name": "ICSD", "value": "621018" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-204" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium iron (1/2)" ], "chemicalFormula": "CeFe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.859141381875862, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 94.3959793658444, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08353009500000041, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.835751, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce2Fe4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.22590229, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-204.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20400", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20400" }, { "name": "ICSD", "value": "61371" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20400" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium platinum germanide (1/2/2)" ], "chemicalFormula": "Ce(GePt)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.613854626833582, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 193.18311648822376, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9025403209999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12246545, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Ge4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.61636607, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20400.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20401", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20401" }, { "name": "ICSD", "value": "627918" }, { "name": "ICSD", "value": "87174" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20401" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium copper silicide (1/1/2)" ], "chemicalFormula": "HfSi2Cu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.111216905214528, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.09865321103757, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.47289499625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 231.0, 99.0, 94.0, 0.0, 0.0, 0.0 ], [ 99.0, 231.0, 94.0, 0.0, 0.0, 0.0 ], [ 94.0, 94.0, 190.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 110.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 110.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 111.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.9, -1.7, -2.1, 0.0, 0.0, 0.0 ], [ -1.7, 5.9, -2.1, 0.0, 0.0, 0.0 ], [ -2.1, -2.1, 7.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 135.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 135.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 136.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.48, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf2Si4Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.59039982, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20401.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20402", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20402" }, { "name": "ICSD", "value": "23967" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20402" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(VI) hexalutetium oxide" ], "chemicalFormula": "Lu6UO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.624003616613107, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 255.33083367007245, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.081888864736842, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9482, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6842105263157894e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu6U1O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.80568469, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20402.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20404", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20404" }, { "name": "ICSD", "value": "54482" }, { "name": "ICSD", "value": "658295" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20404" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium palladium indium (2/2/1)", "Indium palladium samarium (1/2/2)" ], "chemicalFormula": "Sm2InPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.90119651767741, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.4507559243068, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8418282910000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3889999999999999e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm4In2Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.42477241, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20404.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20405", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20405" }, { "name": "ICSD", "value": "151105" }, { "name": "ICSD", "value": "104026" }, { "name": "ICSD", "value": "635642" }, { "name": "ICSD", "value": "635606" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20405" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vanadium gallium (2/5)", "Gallium vanadium (5/2)" ], "chemicalFormula": "V2Ga5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.89316587331151, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.04670294645962, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22768054357142883, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "V4Ga10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.80682892, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20405.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20408", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20408" }, { "name": "ICSD", "value": "60083" }, { "name": "ICSD", "value": "60084" }, { "name": "ICSD", "value": "600687" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20408" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium gallium ditelluride", "Indium(I) gallium telluride (1/1/2)" ], "chemicalFormula": "InGaTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.831027919169001, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 250.45568492614083, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2985578550000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03840103492324509, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 60.0, 13.0, 13.0, 0.0, 0.0, 0.0 ], [ 13.0, 34.0, 14.0, 0.0, 0.0, 0.0 ], [ 13.0, 14.0, 34.0, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 13.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 19.2, -5.4, -5.4, 0.0, -0.0, 0.0 ], [ -5.4, 37.3, -13.0, 0.0, -0.0, 0.0 ], [ -5.4, -13.0, 37.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 84.2, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 75.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 75.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In2Ga2Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.46290769, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20408.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2041", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2041" }, { "name": "ICSD", "value": "639803" }, { "name": "ICSD", "value": "104459" }, { "name": "ICSD", "value": "104460" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2041" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium zinc (1/2)" ], "chemicalFormula": "HoZn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.211703819429305, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.61015813025105, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.38773806833333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho2Zn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.57555701, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2041.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20410", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20410" }, { "name": "ICSD", "value": "94041" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20410" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium boride carbide (1/2/2)" ], "chemicalFormula": "Ho(BC)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.914085625193783, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 101.1459437313393, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.44540194316666515, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho2B4C4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.23047865, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20410.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20411", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20411" }, { "name": "ICSD", "value": "157514" }, { "name": "ICSD", "value": "41547" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20411" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium nitride - ZnS-type", "Indium nitride" ], "chemicalFormula": "InN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.628097881306464, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 32.27448238799746, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09569866619000056, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009511987499999819, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.86543221, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20411.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20412", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20412" }, { "name": "ICSD", "value": "41993" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20412" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium arsenide - HP" ], "chemicalFormula": "InAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.819266978064627, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 433.140451321596, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13551429874999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11240849374999984, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In8As8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.20529474, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20412.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20414", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20414" }, { "name": "ICSD", "value": "85787" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20414" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium telluride (7/12)" ], "chemicalFormula": "U7Te12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.48175215896566, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 559.9609642256071, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6285100718421051, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009862593157894395, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002100000000000435, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9335286947368422, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6", "name": "Space Group" }, { "scalars": 174, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U7Te12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -128.71104099, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20414.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20415", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20415" }, { "name": "ICSD", "value": "58467" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20415" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold gadolinium lead (1/1/1)" ], "chemicalFormula": "GdPbAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.297902884760711, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 82.51567332697311, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6897402116666669, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3344487333333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Pb1Au1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.14325373, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20415.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20416", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20416" }, { "name": "ICSD", "value": "23293" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20416" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium iron boride (1/1/4)" ], "chemicalFormula": "SmFeB4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.002764147374122, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 236.60358372049532, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.524498749444445, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm4Fe4B16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -172.1609268, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20416.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20418", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20418" }, { "name": "ICSD", "value": "43337" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20418" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Rhodium silicide (2/1)" ], "chemicalFormula": "SiRh2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.53963876709953, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 162.8549051878892, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7258841416666671, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 229.0, 204.0, 173.0, 0.0, 0.0, 0.0 ], [ 204.0, 338.0, 189.0, 0.0, 0.0, 0.0 ], [ 173.0, 189.0, 339.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 86.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 121.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 76.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.0, -5.1, -2.7, 0.0, 0.0, 0.0 ], [ -5.1, 6.7, -1.1, 0.0, 0.0, 0.0 ], [ -2.7, -1.1, 5.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 220.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 213.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 226.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Si4Rh8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.20608702, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20418.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20419", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20419" }, { "name": "ICSD", "value": "62535" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20419" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium indium nitride (4/2/1)" ], "chemicalFormula": "Ca4In2N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7784124423560512, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 355.0604979760274, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7142294653400002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.142857142857142e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca8In4N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.78000853, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20419.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2042", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2042" }, { "name": "ICSD", "value": "154592" }, { "name": "ICSD", "value": "154593" }, { "name": "ICSD", "value": "639446" }, { "name": "ICSD", "value": "639455" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2042" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium nickel (1/3)" ], "chemicalFormula": "HoNi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.960377345631784, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 170.55415310508934, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4233997033333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006699999999999484, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08934415833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho3Ni9", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.81570993, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2042.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20420", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20420" }, { "name": "ICSD", "value": "98657" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20420" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium gadolinium telluride" ], "chemicalFormula": "KGdTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.116239597057078, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.55559276244335, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4130659087500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7134999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7500101, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K1Gd1Te2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.13565072, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20420.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20422", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20422" }, { "name": "ICSD", "value": "41882" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20422" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Potassium manganese phosphide" ], "chemicalFormula": "KMnP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7540035869762027, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 150.75081904290076, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.429280054824849, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0032000000000000917, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5815014833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 64.0, 24.0, 5.0, 0.0, 0.0, 0.0 ], [ 24.0, 64.0, 5.0, 0.0, 0.0, 0.0 ], [ 5.0, 5.0, 17.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 2.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 2.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 43.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 18.2, -6.5, -3.2, 0.0, 0.0, 0.0 ], [ -6.5, 18.2, -3.2, 0.0, 0.0, 0.0 ], [ -3.2, -3.2, 60.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 559.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 559.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 23.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 17.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K2Mn2P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.90252665, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20422.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20423", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20423" }, { "name": "ICSD", "value": "77227" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20423" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin neodymium carbide (1/3/1)" ], "chemicalFormula": "Nd3SnC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.747894367079373, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0610765366612, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4152190092500008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.839018566, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00120608, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd3Sn1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.45922659, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20423.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20424", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20424" }, { "name": "ICSD", "value": "76790" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20424" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt magnesium carbide (3/1/1)" ], "chemicalFormula": "MgCo3C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.563381184076684, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 53.91828014820551, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.06804810175000142, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22185760000000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 393.0, 100.0, 100.0, 0.0, 0.0, 0.0 ], [ 100.0, 393.0, 100.0, 0.0, 0.0, 0.0 ], [ 100.0, 100.0, 393.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 95.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 95.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 95.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.8, -0.6, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, 2.8, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, -0.6, 2.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 198.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 198.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 198.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg1Co3C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.48952082, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20424.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20425", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20425" }, { "name": "ICSD", "value": "57441" }, { "name": "ICSD", "value": "54308" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20425" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium silicide (1/3)" ], "chemicalFormula": "NpSi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.313736569732084, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.16596405236204, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.24126573593750056, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.517482025, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np1Si3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.18303293, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20425.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20426", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20426" }, { "name": "ICSD", "value": "610472" }, { "name": "ICSD", "value": "415628" }, { "name": "ICSD", "value": "610464" }, { "name": "ICSD", "value": "16844" }, { "name": "ICSD", "value": "610470" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20426" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron arsenide (2/1)" ], "chemicalFormula": "Fe2As", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.948233239766704, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 77.97351073184637, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07052526166666695, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06269906083333332, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1025493666666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 185.0, 83.0, 120.0, 0.0, 0.0, 0.0 ], [ 83.0, 185.0, 120.0, 0.0, 0.0, 0.0 ], [ 120.0, 120.0, 311.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 29.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 29.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 54.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.8, -2.1, -2.2, 0.0, 0.0, 0.0 ], [ -2.1, 7.8, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, -2.2, 4.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 34.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 34.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 140.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 147.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.79, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe4As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.58340928, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20426.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20428", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20428" }, { "name": "ICSD", "value": "262201" }, { "name": "ICSD", "value": "52860" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20428" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium lithium germanide (1/1/2)" ], "chemicalFormula": "LiCeGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.812542433361745, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 334.0617102506859, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6108445824999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0005999999999994898, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2335577125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4Ce4Ge8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.15211552, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20428.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20430", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20430" }, { "name": "ICSD", "value": "76822" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20430" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium lead carbide (3/1/1)" ], "chemicalFormula": "Er3PbC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.725609433392788, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 178.01035716823066, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.65643500825, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8411060279298246, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00280422, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er3Pb1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.35240961, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20430.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20432", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20432" }, { "name": "ICSD", "value": "631985" }, { "name": "ICSD", "value": "632028" }, { "name": "ICSD", "value": "632005" }, { "name": "ICSD", "value": "632021" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20432" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron germanium (2/1)" ], "chemicalFormula": "Fe2Ge", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.26250638731505, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0906269743641, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.03204084499999974, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07619347055555714, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2894648166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 218.0, 140.0, 56.0, 0.0, 0.0, 0.0 ], [ 140.0, 218.0, 56.0, 0.0, 0.0, 0.0 ], [ 56.0, 56.0, 300.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 39.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.9, -4.9, -0.6, 0.0, 0.0, 0.0 ], [ -4.9, 7.9, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, -0.6, 3.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 67.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 67.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 25.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.96, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe4Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.28185408, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20432.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20433", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20433" }, { "name": "ICSD", "value": "59553" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20433" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium titanium (4/3)" ], "chemicalFormula": "Ti3In4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.701442550808264, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 298.7697270640008, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.044534693571429376, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03123203499999949, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.04478869285714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ti6In8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.78481825, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20433.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20434", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20434" }, { "name": "ICSD", "value": "245761" }, { "name": "ICSD", "value": "416419" }, { "name": "ICSD", "value": "240884" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20434" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium gold stannide (1/1/1)", "Gadolinium gold stannide", "Manganese gold stannide" ], "chemicalFormula": "GdSnAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.737882071457065, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.26962176963633, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8309321066666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01615086500000018, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0033000000000003027, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3459803666666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2Sn2Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.75250295, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20434.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20436", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20436" }, { "name": "ICSD", "value": "90435" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20436" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tantalum rhodium silicide (1/1/1)" ], "chemicalFormula": "TaSiRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.654520083504943, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 177.7805169159298, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8368427558333321, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 362.0, 143.0, 188.0, 0.0, 0.0, 0.0 ], [ 143.0, 411.0, 173.0, 0.0, 0.0, 0.0 ], [ 188.0, 173.0, 338.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 129.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 149.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 124.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.0, -0.6, -1.9, 0.0, 0.0, 0.0 ], [ -0.6, 3.2, -1.3, 0.0, 0.0, 0.0 ], [ -1.9, -1.3, 4.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 235.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 118.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 235.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 236.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ta4Si4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.55432447, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20436.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20437", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20437" }, { "name": "ICSD", "value": "71480" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20437" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead strontium samarium copper oxide (2/2/1/3/8)" ], "chemicalFormula": "Sr2SmCu3(PbO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.358603603551937, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.8906545821075, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0684986624999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016527938398438025, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Sr2Sm1Cu3Pb2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.74462296, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20437.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20438", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20438" }, { "name": "ICSD", "value": "54352" }, { "name": "ICSD", "value": "649980" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20438" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium(II) telluride - HP", "Plutonium(II) telluride" ], "chemicalFormula": "PuTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.262242370906783, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.78982272993985, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.004475053437499, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0835218900000001, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0010545, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.48313639, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20438.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20439", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20439" }, { "name": "ICSD", "value": "606368" }, { "name": "ICSD", "value": "57551" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20439" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium cerium (1/1)" ], "chemicalFormula": "CeAl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.901387410176423, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 188.07236140445477, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32670729125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015915269999999815, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4207414125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce4Al4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.36685557, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20439.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2044", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2044" }, { "name": "ICSD", "value": "609696" }, { "name": "ICSD", "value": "167477" }, { "name": "ICSD", "value": "609718" }, { "name": "ICSD", "value": "58235" }, { "name": "ICSD", "value": "609693" }, { "name": "ICSD", "value": "609727" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2044" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium aluminide (5/3)", "Zirconium aluminium (5/3)", "Aluminum zirconium (3/5)", "Aluminium zirconium (3/5)" ], "chemicalFormula": "Zr5Al3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.336250450928333, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 334.2484412337373, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35331191937499984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05742896712500123, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.875e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Zr10Al6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.63026751, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2044.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20440", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20440" }, { "name": "ICSD", "value": "54986" }, { "name": "ICSD", "value": "643152" }, { "name": "ICSD", "value": "643153" }, { "name": "ICSD", "value": "643156" }, { "name": "ICSD", "value": "643157" }, { "name": "ICSD", "value": "643158" }, { "name": "ICSD", "value": "643159" }, { "name": "ICSD", "value": "643161" }, { "name": "ICSD", "value": "643165" }, { "name": "ICSD", "value": "104926" }, { "name": "ICSD", "value": "104927" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20440" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese nickel tin (1/2/1)", "Nickel manganese tin (2/1/1)" ], "chemicalFormula": "MnNi2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.731588604250511, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.3478535686445, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17266856534482677, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005967725962644721, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.021154, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 156.0, 141.0, 141.0, 0.0, 0.0, 0.0 ], [ 141.0, 156.0, 141.0, 0.0, 0.0, 0.0 ], [ 141.0, 141.0, 156.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 84.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 84.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 84.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 43.9, -20.8, -20.8, 0.0, 0.0, 0.0 ], [ -20.8, 43.9, -20.8, 0.0, 0.0, 0.0 ], [ -20.8, -20.8, 43.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 10.71, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn1Ni2Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.41386222, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20440.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20441", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20441" }, { "name": "ICSD", "value": "44353" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20441" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese cobalt carbide (2/2/1)" ], "chemicalFormula": "Mn2Co2C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.274513053266855, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.727991263240696, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11513707969827607, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16119050620652509, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.54674624, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2Co2C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.18862961, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20441.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20444", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20444" }, { "name": "ICSD", "value": "411392" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20444" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium rhodium indide (1/1/2)" ], "chemicalFormula": "GdIn2Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.085747554200687, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.0315753487876, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6254030824999992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005499999999999616, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7893434125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2In4Rh2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.78730875, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20444.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20446", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20446" }, { "name": "ICSD", "value": "108179" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20446" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Platinum tin carbide (3/1/1)" ], "chemicalFormula": "SnPt3C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.974053499225565, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 79.39737458430643, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33443237425000094, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6434349402499988, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3999999999999998e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn1Pt3C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.72740683, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20446.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20447", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20447" }, { "name": "ICSD", "value": "418093" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20447" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium cobalt germanide (3/2/7)" ], "chemicalFormula": "U3Co2Ge7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.31770933320065, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 215.73018728053148, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3163818025000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01714564041666744, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.408195075, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U3Co2Ge7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.25896108, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20447.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20448", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20448" }, { "name": "ICSD", "value": "635976" }, { "name": "ICSD", "value": "635971" }, { "name": "ICSD", "value": "54947" }, { "name": "ICSD", "value": "89556" }, { "name": "ICSD", "value": "635974" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20448" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium manganese silicide (1/2/2)" ], "chemicalFormula": "Gd(MnSi)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.9176194479521484, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 77.60580139313171, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4977474595517236, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.037722308250002, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0013999999999994017, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.429964, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Mn2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.75783582, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20448.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20449", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20449" }, { "name": "ICSD", "value": "100002" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20449" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium iridium indide (1/1/1)" ], "chemicalFormula": "CeInIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.161512257670543, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.57285946278304, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6937719944444444, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.711111111111111e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce3In3Ir3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.82921167, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20449.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2045", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2045" }, { "name": "ICSD", "value": "651604" }, { "name": "ICSD", "value": "601429" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2045" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium antimonide (4/3)" ], "chemicalFormula": "Tb4Sb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.43103275018623, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 394.29773863951715, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0135792452380952, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018523012499999325, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.5714285714285716e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb8Sb6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.94919382, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2045.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20450", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20450" }, { "name": "ICSD", "value": "16171" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20450" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium chromium boride (1/1/4)" ], "chemicalFormula": "YCrB4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.212714833516391, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.64281234294643, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6558367415277774, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15800000000000036, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y4Cr4B16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -187.02366841, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20450.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20451", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20451" }, { "name": "ICSD", "value": "51956" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20451" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium lanthanum platinum (1/1/1)" ], "chemicalFormula": "LaInPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.188449636909057, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 219.44328092982616, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9948592236111106, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.777777777777778e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La3In3Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.06026756, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20451.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20452", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20452" }, { "name": "ICSD", "value": "25338" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20452" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Barium magnesium lead (1:2:2)" ], "chemicalFormula": "Ba(MgPb)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.3370716461297105, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 314.6194361950164, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.38288278600000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.431e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 52.0, 24.0, 20.0, 0.0, 0.0, 0.0 ], [ 24.0, 52.0, 20.0, 0.0, 0.0, 0.0 ], [ 20.0, 20.0, 57.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 25.7, -9.6, -5.6, 0.0, 0.0, 0.0 ], [ -9.6, 25.7, -5.6, 0.0, 0.0, 0.0 ], [ -5.6, -5.6, 21.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 48.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 48.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 47.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba2Mg4Pb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.85737728, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20452.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20453", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20453" }, { "name": "ICSD", "value": "106496" }, { "name": "ICSD", "value": "657174" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20453" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt tin titanium (1/1/1)" ], "chemicalFormula": "TiCoSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.521178972031781, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.42342872137548, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31134765944444354, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6726409380729175, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029442899999999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti1Co1Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.08373152, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20453.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20456", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20456" }, { "name": "ICSD", "value": "42538" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20456" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt selenide (3/4)", "Bornhardtite" ], "chemicalFormula": "Co3Se4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.841291097642815, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 239.14994793881763, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2790976191964286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003265857571428832, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.857142857142857e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Co6Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.48378535, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20456.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20457", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20457" }, { "name": "ICSD", "value": "53104" }, { "name": "ICSD", "value": "640190" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20457" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium phosphide", "Indium phosphide - HP" ], "chemicalFormula": "InP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.672553412069636, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 42.67794017541758, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016237515952380654, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24373520500000012, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In1P1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.09426909, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20457.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20458", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20458" }, { "name": "ICSD", "value": "4057" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20458" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead hexafluoroplatinate" ], "chemicalFormula": "PtPbF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.467297599984677, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 114.80642836573554, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1115203896425006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9710999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.05e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pt1Pb1F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.17045052, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20458.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20459", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20459" }, { "name": "ICSD", "value": "162048" }, { "name": "ICSD", "value": "51840" }, { "name": "ICSD", "value": "51841" }, { "name": "ICSD", "value": "55054" }, { "name": "ICSD", "value": "55055" }, { "name": "ICSD", "value": "55056" }, { "name": "ICSD", "value": "55057" }, { "name": "ICSD", "value": "55058" }, { "name": "ICSD", "value": "55059" }, { "name": "ICSD", "value": "55060" }, { "name": "ICSD", "value": "55061" }, { "name": "ICSD", "value": "60188" }, { "name": "ICSD", "value": "61169" }, { "name": "ICSD", "value": "161709" }, { "name": "ICSD", "value": "31152" }, { "name": "ICSD", "value": "90693" }, { "name": "ICSD", "value": "1610" }, { "name": "ICSD", "value": "1611" }, { "name": "ICSD", "value": "1612" }, { "name": "ICSD", "value": "16621" }, { "name": "ICSD", "value": "61168" }, { "name": "ICSD", "value": "93553" }, { "name": "ICSD", "value": "162046" }, { "name": "ICSD", "value": "165498" }, { "name": "ICSD", "value": "162044" }, { "name": "ICSD", "value": "162045" }, { "name": "ICSD", "value": "51838" }, { "name": "ICSD", "value": "51839" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20459" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Lead titanate", "Lead titanate - NP", "Lead titanate - subcell", "Macedonite" ], "chemicalFormula": "TiPbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.320137055817443, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 68.74892592355307, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7478308160833342, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8160999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4mm", "name": "Space Group" }, { "scalars": 99, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 173.0, 79.0, 46.0, 0.0, 0.0, 0.0 ], [ 79.0, 173.0, 46.0, 0.0, 0.0, 0.0 ], [ 46.0, 46.0, 44.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 35.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 35.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 87.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.5, -2.1, -6.7, 0.0, 0.0, 0.0 ], [ -2.1, 8.5, -6.7, 0.0, 0.0, 0.0 ], [ -6.7, -6.7, 37.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 28.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.5, 0.16667, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 3.25989, 0.0 ], [ 0.0, 0.0, 0.0, 3.25989, 0.0, 0.0 ], [ 1.64365, 1.64365, 2.79212, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 2.876113, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Ti1Pb1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.03714971, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20459.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20461", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20461" }, { "name": "ICSD", "value": "51656" }, { "name": "ICSD", "value": "94313" }, { "name": "ICSD", "value": "67299" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20461" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium lead(IV) oxide", "Barium plumbate", "Barium lead(IV) oxide - LT" ], "chemicalFormula": "BaPbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.877179534435663, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 165.49156185253958, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.12682421075, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1924999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Pb2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.92155216, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20461.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20462", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20462" }, { "name": "ICSD", "value": "43090" }, { "name": "ICSD", "value": "43091" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20462" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium cobalt germanide (3/4/7)" ], "chemicalFormula": "U3Co4Ge7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.41498925455521, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.50749814946843, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34884126571428553, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3197552642857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U3Co4Ge7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -99.5662983, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20462.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20463", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20463" }, { "name": "ICSD", "value": "25522" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20463" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium hexafluoroplumbate" ], "chemicalFormula": "CaPbF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6140266582313165, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 165.99220972634754, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0574049096425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4558999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca1Pb1F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.68138356, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20463.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20464", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20464" }, { "name": "ICSD", "value": "85816" }, { "name": "ICSD", "value": "84882" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20464" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium praseodymium trioxide", "Strontium praseodymium(IV) oxide" ], "chemicalFormula": "SrPrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.230448991343694, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 351.16062682002735, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0172911847500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13990289749999985, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20165843, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4Pr4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -136.99415348, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20464.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20465", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20465" }, { "name": "ICSD", "value": "611184" }, { "name": "ICSD", "value": "74922" }, { "name": "ICSD", "value": "44043" }, { "name": "ICSD", "value": "24154" }, { "name": "ICSD", "value": "43101" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20465" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Palladium arsenide (1/2)" ], "chemicalFormula": "As2Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.549096421938023, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 225.4760007480539, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32204672166666626, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 212.0, 54.0, 54.0, 0.0, 0.0, 0.0 ], [ 54.0, 212.0, 54.0, 0.0, 0.0, 0.0 ], [ 54.0, 54.0, 212.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 35.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 35.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 35.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.3, -1.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, 5.3, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, -1.1, 5.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 28.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.85, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "As8Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.8200745, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20465.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20466", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20466" }, { "name": "ICSD", "value": "76912" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20466" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iridium stannide (5/7)" ], "chemicalFormula": "Sn7Ir5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.073515730389277, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 246.4714622090205, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2527998699999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0021531695833338915, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4mm", "name": "Space Group" }, { "scalars": 107, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 217.0, 85.0, 85.0, 0.0, 0.0, 0.0 ], [ 85.0, 217.0, 114.0, -0.0, 0.0, 0.0 ], [ 85.0, 114.0, 217.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 84.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 46.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 46.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.8, -1.5, -1.5, 0.0, 0.0, 0.0 ], [ -1.5, 6.7, -3.0, 0.0, 0.0, 0.0 ], [ -1.5, -3.0, 6.7, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 11.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 21.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 135.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 135.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 135.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sn7Ir5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.4333364, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20466.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20467", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20467" }, { "name": "ICSD", "value": "43659" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20467" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium boride (1/4)" ], "chemicalFormula": "PuB4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.407427666222528, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 202.80988969442748, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.49129861370833366, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9786181949999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu4B16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -174.00948238, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20467.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20469", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20469" }, { "name": "ICSD", "value": "640704" }, { "name": "ICSD", "value": "640705" }, { "name": "ICSD", "value": "640708" }, { "name": "ICSD", "value": "640713" }, { "name": "ICSD", "value": "640714" }, { "name": "ICSD", "value": "59573" }, { "name": "ICSD", "value": "59574" }, { "name": "ICSD", "value": "640701" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20469" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium ytterbium (3/1)" ], "chemicalFormula": "YbIn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.344892142735654, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 102.9754385899431, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37214552749999985, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb1In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.18191398, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20469.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20470", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20470" }, { "name": "ICSD", "value": "160211" }, { "name": "ICSD", "value": "162247" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20470" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium oxide - A", "Gadolinium oxide - HP" ], "chemicalFormula": "Gd2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.319090440703885, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 72.35675272229777, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.85108014475, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05488460325000055, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9035, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7999605599999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd2O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.15444497, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20470.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20471", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20471" }, { "name": "ICSD", "value": "80520" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20471" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium technetium silicide (4/7/6)" ], "chemicalFormula": "U4Si6Tc7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.803197292400009, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 277.69345419839414, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5871798767647045, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.016135976470588235, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Si6Tc7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.22243439, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20471.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20472", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20472" }, { "name": "ICSD", "value": "75569" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20472" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum ruthenate(III)", "Perovskite (Ru,La-substituted)" ], "chemicalFormula": "LaRuO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.453576825652872, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 256.623899340475, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5744703147500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04692300716666509, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008000000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19911926, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4Ru4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.05877999, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20472.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20473", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20473" }, { "name": "ICSD", "value": "57080" }, { "name": "ICSD", "value": "52020" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20473" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese germanide (2/1) - HT", "Manganese germanide (2/1)" ], "chemicalFormula": "Mn2Ge", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.819764939740525, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 77.51513593803641, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.037371350919539026, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06651574551281669, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5666474833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn4Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.10712111, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20473.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20474", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20474" }, { "name": "ICSD", "value": "42490" }, { "name": "ICSD", "value": "415453" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20474" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicopper manganese tetrathiogermanate", "Dicopper(I) manganese tetrathiogermanate" ], "chemicalFormula": "MnCu2GeS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.1267479771146425, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 308.17013651866955, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.735409802203665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25459999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62532946875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmn2_1", "name": "Space Group" }, { "scalars": 31, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn2Cu4Ge2S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.44134723, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20474.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20476", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20476" }, { "name": "ICSD", "value": "39475" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20476" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diindium copper oxide" ], "chemicalFormula": "In2CuO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.115930851088474, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.34968959071428, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4751785135714282, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24532567160713636, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In2Cu1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.801139, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20476.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20478", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20478" }, { "name": "ICSD", "value": "88208" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20478" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium titanium silicide (1/1/1)" ], "chemicalFormula": "LuTiSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.091533319640528, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 117.50959263883999, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6713698638888891, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7333333333333334e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu2Ti2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.72743015, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20478.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20479", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20479" }, { "name": "ICSD", "value": "418178" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20479" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium nickel indide (1/1/4)" ], "chemicalFormula": "SrIn4Ni", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.906673339548195, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 291.19608739310536, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31983207750000037, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2In8Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.53267237, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20479.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2048", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2048" }, { "name": "ICSD", "value": "90900" }, { "name": "ICSD", "value": "90901" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2048" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium telluride - LT" ], "chemicalFormula": "TlTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.060084932778249, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2188.6466770299917, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23543224328125012, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002409121093750688, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12450000000000028, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2984375e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/nmc", "name": "Space Group" }, { "scalars": 137, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tl32Te32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -191.35961397, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2048.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20480", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20480" }, { "name": "ICSD", "value": "156069" }, { "name": "ICSD", "value": "156071" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20480" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium iron germanide (1/4/2) - LT Pnnm phase" ], "chemicalFormula": "Er(Fe2Ge)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.64553346124812, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.86684719740265, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32257945642857067, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1652161285714284, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er2Fe8Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -99.83464221, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20480.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20481", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20481" }, { "name": "ICSD", "value": "643329" }, { "name": "ICSD", "value": "104945" }, { "name": "ICSD", "value": "104946" }, { "name": "ICSD", "value": "643324" }, { "name": "ICSD", "value": "643325" }, { "name": "ICSD", "value": "643327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20481" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese palladium tin (1/2/1)" ], "chemicalFormula": "MnSnPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.647958123623843, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 66.51961306219299, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.41522670534482753, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.04657235, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn1Sn1Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.1752971, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20481.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20482", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20482" }, { "name": "ICSD", "value": "52567" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20482" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver europium phosphide (1/1/1)" ], "chemicalFormula": "EuAgP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.150723589390969, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 135.06174929661222, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7606552293650791, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.333467666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2Ag2P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.66091503, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20482.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20483", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20483" }, { "name": "ICSD", "value": "648341" }, { "name": "ICSD", "value": "77863" }, { "name": "ICSD", "value": "54312" }, { "name": "ICSD", "value": "64940" }, { "name": "ICSD", "value": "64808" }, { "name": "ICSD", "value": "151378" }, { "name": "ICSD", "value": "105588" }, { "name": "ICSD", "value": "96501" }, { "name": "ICSD", "value": "648343" }, { "name": "ICSD", "value": "648344" }, { "name": "ICSD", "value": "57460" }, { "name": "ICSD", "value": "52253" }, { "name": "ICSD", "value": "53791" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20483" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead - LP", "Lead" ], "chemicalFormula": "Pb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.653511830753315, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 32.29579784555147, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 47.0, 32.0, 32.0, 0.0, 0.0, 0.0 ], [ 32.0, 47.0, 32.0, 0.0, 0.0, 0.0 ], [ 32.0, 32.0, 47.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 48.6, -19.8, -19.8, 0.0, 0.0, 0.0 ], [ -19.8, 48.6, -19.8, 0.0, 0.0, 0.0 ], [ -19.8, -19.8, 48.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 55.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 55.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 55.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.04, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -3.70014337, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20483.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20484", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20484" }, { "name": "ICSD", "value": "28656" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20484" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilithium copper hexacyanoferrate(II)" ], "chemicalFormula": "Li2FeCu(CN)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7914410759482966, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 268.23234211229726, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1293803714512487, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4288739011943745, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0682836875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li2Fe1Cu1C6N6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -117.37514133, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20484.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20485", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20485" }, { "name": "ICSD", "value": "30377" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20485" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium selenide (1/1)" ], "chemicalFormula": "InSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.0781370032503546, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 253.45981081454042, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5267554355468751, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001453408750000218, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4575, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 55.0, 16.0, 1.0, 0.0, -0.0, 0.0 ], [ 16.0, 55.0, 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 1.0, 4.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, -0.0 ], [ -0.0, 0.0, 0.0, 0.0, 1.0, -0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 20.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 19.7, -5.7, -3.1, -0.0, 0.0, 0.0 ], [ -5.7, 19.7, -3.1, -0.0, -0.0, -0.0 ], [ -3.1, -3.1, 254.7, 0.0, -0.0, -0.0 ], [ 0.0, -0.0, 0.0, 728.8, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 728.8, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 50.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 19.5, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In4Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.05829189, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20485.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20486", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20486" }, { "name": "ICSD", "value": "635171" }, { "name": "ICSD", "value": "635179" }, { "name": "ICSD", "value": "103934" }, { "name": "ICSD", "value": "103935" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20486" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium plutonium (1/3)", "Gallium plutonium (1/3) - HT" ], "chemicalFormula": "Pu3Ga", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 18.877306904963113, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.52342010770971, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6427841610937488, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8070216640624999, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0090956, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu3Ga1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.45500629, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20486.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20487", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20487" }, { "name": "ICSD", "value": "103765" }, { "name": "ICSD", "value": "603198" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20487" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium lanthanum (1/3)" ], "chemicalFormula": "La3Ga", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.731440216409965, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.99684273272348, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26964460687500047, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03846546458333222, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.3e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La3Ga1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.88672469, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20487.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20489", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20489" }, { "name": "ICSD", "value": "4121" }, { "name": "ICSD", "value": "78682" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20489" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Strontium plumbate" ], "chemicalFormula": "SrPbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.404222269880054, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 307.5342382645053, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1782471987500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7933000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 177.0, 67.0, 80.0, 0.0, 0.0, 0.0 ], [ 67.0, 172.0, 69.0, 0.0, 0.0, 0.0 ], [ 80.0, 69.0, 165.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 42.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 52.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 57.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.6, -1.8, -3.0, 0.0, 0.0, 0.0 ], [ -1.8, 7.4, -2.2, 0.0, 0.0, 0.0 ], [ -3.0, -2.2, 8.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 19.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr4Pb4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -115.90019956, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20489.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2049", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2049" }, { "name": "ICSD", "value": "644512" }, { "name": "ICSD", "value": "644513" }, { "name": "ICSD", "value": "644514" }, { "name": "ICSD", "value": "644515" }, { "name": "ICSD", "value": "644517" }, { "name": "ICSD", "value": "644505" }, { "name": "ICSD", "value": "105115" }, { "name": "ICSD", "value": "105116" }, { "name": "ICSD", "value": "644509" }, { "name": "ICSD", "value": "644511" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2049" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Molybdenum zirconium (2/1)", "Molydenum zirconium (2/1)" ], "chemicalFormula": "ZrMo2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.470043155567451, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.00420672161009, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.12738089333333372, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 258.0, 159.0, 159.0, 0.0, 0.0, 0.0 ], [ 159.0, 258.0, 159.0, 0.0, 0.0, 0.0 ], [ 159.0, 159.0, 258.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 66.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 66.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 66.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.3, -2.8, -2.8, 0.0, 0.0, 0.0 ], [ -2.8, 7.3, -2.8, 0.0, 0.0, 0.0 ], [ -2.8, -2.8, 7.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 192.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 192.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 192.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr2Mo4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.3113769, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2049.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20490", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20490" }, { "name": "ICSD", "value": "105161" }, { "name": "ICSD", "value": "419195" }, { "name": "ICSD", "value": "157924" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20490" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium nickel stannide (1/1/1)", "Neodymium nickel tin (1/1/1)" ], "chemicalFormula": "NdNiSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.110977888770304, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 263.3984275558608, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6239260583333331, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Ni4Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.70096268, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20490.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20491", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20491" }, { "name": "ICSD", "value": "102988" }, { "name": "ICSD", "value": "600452" }, { "name": "ICSD", "value": "106404" }, { "name": "ICSD", "value": "102989" }, { "name": "ICSD", "value": "621369" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20491" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper indium lanthanum (2/1/1)", "Cerium indium lanthanum (2/1/1)" ], "chemicalFormula": "LaInCu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.7592403317763505, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 81.49752844543478, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2846374818750004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016201070500000192, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1In1Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.98350958, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20491.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20492", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20492" }, { "name": "ICSD", "value": "79596" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20492" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Scandium rhodium silicide (1/1/1)" ], "chemicalFormula": "ScSiRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.022270420404951, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 194.05750656153103, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.118101326666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 223.0, 107.0, 85.0, 0.0, 0.0, 0.0 ], [ 107.0, 231.0, 128.0, 0.0, 0.0, 0.0 ], [ 85.0, 128.0, 243.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 90.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 88.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 74.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.9, -2.2, -0.9, 0.0, 0.0, 0.0 ], [ -2.2, 7.0, -2.9, 0.0, 0.0, 0.0 ], [ -0.9, -2.9, 6.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 148.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 147.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 148.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc4Si4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.83765572, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20492.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20493", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20493" }, { "name": "ICSD", "value": "53096" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20493" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium magnesium sulfide (2/1/4)" ], "chemicalFormula": "Mg(InS2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.924914166035629, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 323.4005174620982, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1969571851785719, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7643999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.071428571428571e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg2In4S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.54618971, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20493.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20494", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20494" }, { "name": "ICSD", "value": "98427" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20494" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum arsenide - HP" ], "chemicalFormula": "LaAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.884688972026813, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 51.57359664918333, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2048935762500008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.367331815, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00398475, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.99362997, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20494.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20495", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20495" }, { "name": "ICSD", "value": "81004" }, { "name": "ICSD", "value": "81005" }, { "name": "ICSD", "value": "81006" }, { "name": "ICSD", "value": "81007" }, { "name": "ICSD", "value": "81008" }, { "name": "ICSD", "value": "81009" }, { "name": "ICSD", "value": "81010" }, { "name": "ICSD", "value": "81011" }, { "name": "ICSD", "value": "81012" }, { "name": "ICSD", "value": "81013" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20495" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium carbonate - alpha, HT" ], "chemicalFormula": "Na2CO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2833464508025223, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 154.15788291175843, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0749064429166673, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014738632499998516, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1421, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4166666666666668e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 109.0, 40.0, 24.0, 0.0, 0.0, 0.0 ], [ 40.0, 109.0, 24.0, 0.0, -0.0, 0.0 ], [ 24.0, 24.0, 45.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, -18.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -18.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 35.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.2, -3.2, -4.3, 0.0, 0.0, 0.0 ], [ -3.2, 11.2, -4.3, 0.0, -0.0, 0.0 ], [ -4.3, -4.3, 26.8, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, -0.0, -56.7, -0.0, 0.0 ], [ -0.0, 0.0, -0.0, -0.0, -56.7, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -766.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -1544.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": -1.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -4.78, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na4C2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.00064493, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20495.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20496", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20496" }, { "name": "ICSD", "value": "80129" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20496" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead digallate" ], "chemicalFormula": "Ga2PbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.178150686694767, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 220.74232728834846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0863209957142854, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4441000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4285714285714284e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ama2", "name": "Space Group" }, { "scalars": 40, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ga4Pb2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.59800193, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20496.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20497", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20497" }, { "name": "ICSD", "value": "410401" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20497" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium iridium indium (1/1/2)" ], "chemicalFormula": "SrIn2Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.531580475805232, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 198.32192829870377, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.42002269875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0001386, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2In4Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.34745787, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20497.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20498", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20498" }, { "name": "ICSD", "value": "76355" }, { "name": "ICSD", "value": "77447" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20498" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium rhodium germanide (1/1/1)" ], "chemicalFormula": "YbGeRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.2905661083333, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 224.9982300108839, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.890726863333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Ge4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.69128806, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20498.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20499", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20499" }, { "name": "ICSD", "value": "37425" }, { "name": "ICSD", "value": "94995" }, { "name": "ICSD", "value": "74405" }, { "name": "ICSD", "value": "100527" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20499" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron discandium sulfide" ], "chemicalFormula": "Sc2FeS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.138772290578131, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 289.9322149788684, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7765812951785722, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11979043678571255, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5713372214285715, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc4Fe2S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.83151288, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20499.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2050", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2050" }, { "name": "ICSD", "value": "639688" }, { "name": "ICSD", "value": "639697" }, { "name": "ICSD", "value": "639698" }, { "name": "ICSD", "value": "639700" }, { "name": "ICSD", "value": "639701" }, { "name": "ICSD", "value": "639702" }, { "name": "ICSD", "value": "56247" }, { "name": "ICSD", "value": "43544" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2050" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium antimonide (1/1)", "Holmium antimonide" ], "chemicalFormula": "HoSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.062840599737793, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 59.04376115899233, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.111871355, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.92830155, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2050.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20501", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20501" }, { "name": "ICSD", "value": "76994" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20501" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium trigadolinium carbide" ], "chemicalFormula": "Gd3InC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.48062283239206, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.3595386927511, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5276879972500013, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8068293755000013, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0009000000000001229, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.27752614, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd3In1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.60759202, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20501.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20502", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20502" }, { "name": "ICSD", "value": "153568" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20502" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium copper antimonide (1/1/2)" ], "chemicalFormula": "GdCuSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.279795695004982, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 186.24005181871146, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6341824875000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.056699999999999307, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7222592875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2Cu2Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.96773341, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20502.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20503", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20503" }, { "name": "ICSD", "value": "636486" }, { "name": "ICSD", "value": "104141" }, { "name": "ICSD", "value": "104142" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20503" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium thallium (1/3)" ], "chemicalFormula": "GdTl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.519023015883047, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.05794449065425, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2517561312500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0039999999999995595, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.79110055, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd1Tl3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.20681473, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20503.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20505", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20505" }, { "name": "ICSD", "value": "161365" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20505" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper(I) ditantalum(II) indium telluride" ], "chemicalFormula": "Ta2InCuTe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.500283147319272, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 268.39775816966073, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3138249875000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6164041583281232, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4768680875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ta2In1Cu1Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.58630554, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20505.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20506", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20506" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20506" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "NbNiTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.1373578654257175, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 378.5753106294305, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.438443376875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmna", "name": "Space Group" }, { "scalars": 53, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb4Ni4Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.72704731, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20506.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20507", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20507" }, { "name": "ICSD", "value": "35360" }, { "name": "ICSD", "value": "68889" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20507" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead sulfate(IV)" ], "chemicalFormula": "PbSO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.15746428249778, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 309.875430720327, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8673465005625012, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05766343925000328, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6372000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb4S4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -116.80403266, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20507.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20509", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20509" }, { "name": "ICSD", "value": "69289" }, { "name": "ICSD", "value": "69291" }, { "name": "ICSD", "value": "69292" }, { "name": "ICSD", "value": "69293" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20509" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium dibarium tetracopper octaoxide" ], "chemicalFormula": "Ba2Y(CuO2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.699344899716337, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.27562364162208, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7098798653333338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3370133373333335, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0039999999999996e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Y1Cu4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.23118155, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20509.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2051", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2051" }, { "name": "ICSD", "value": "628217" }, { "name": "ICSD", "value": "628210" }, { "name": "ICSD", "value": "103028" }, { "name": "ICSD", "value": "103029" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2051" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper lanthanum (2/1)" ], "chemicalFormula": "LaCu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.117532878396339, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 62.05790115325041, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2178220658333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La1Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.77686316, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2051.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20510", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20510" }, { "name": "ICSD", "value": "53482" }, { "name": "ICSD", "value": "632164" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20510" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron ytterbium germanide (2/1/2)" ], "chemicalFormula": "Yb(FeGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.808657634910377, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 81.06210628385662, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.39786461799999984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010200000000000209, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.54875372, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb1Fe2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.6855176, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20510.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20511", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20511" }, { "name": "ICSD", "value": "23272" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20511" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium molybdenum selenide (1/6/8)" ], "chemicalFormula": "In(Mo3Se4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.662251453192733, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 329.5374879435049, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.48464096325000033, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.054814358166666466, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005399999999999849, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3333333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In1Mo6Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -103.08102085, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20511.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20512", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20512" }, { "name": "ICSD", "value": "150691" }, { "name": "ICSD", "value": "150620" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20512" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron tin (1/1) - gamma", "Iron stannide (1/1)" ], "chemicalFormula": "FeSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.841701019634156, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.92665714477286, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18455057500000027, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18455057499999938, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9554453, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe2Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.20298686, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20512.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20513", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20513" }, { "name": "ICSD", "value": "43020" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20513" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Triuranium manganese(III) antimonide(III)" ], "chemicalFormula": "U3MnSb5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.752249635923086, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 425.5726462230986, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17438408904214558, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.056803916791189124, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8018497222222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U6Mn2Sb10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.46693947, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20513.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20514", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20514" }, { "name": "ICSD", "value": "245762" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20514" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium gold stannide" ], "chemicalFormula": "GdSnAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.973990447194709, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 78.73608649989933, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8470829716666669, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.037199999999999456, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3399590333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Sn1Au1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.92470407, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20514.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20516", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20516" }, { "name": "ICSD", "value": "56260" }, { "name": "ICSD", "value": "59494" }, { "name": "ICSD", "value": "640297" }, { "name": "ICSD", "value": "109236" }, { "name": "ICSD", "value": "640284" }, { "name": "ICSD", "value": "640286" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20516" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yixunite", "Indium platinum (1/3)", "Platinum indium (3/1)" ], "chemicalFormula": "InPt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 17.44476744020183, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 66.63851991202127, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.369315705, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 267.0, 173.0, 173.0, 0.0, 0.0, 0.0 ], [ 173.0, 267.0, 173.0, 0.0, 0.0, 0.0 ], [ 173.0, 173.0, 267.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 78.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 78.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 78.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.6, -3.0, -3.0, 0.0, 0.0, 0.0 ], [ -3.0, 7.6, -3.0, 0.0, 0.0, 0.0 ], [ -3.0, -3.0, 7.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 205.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 205.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 205.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In1Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.3633552, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20516.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20517", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20517" }, { "name": "ICSD", "value": "615168" }, { "name": "ICSD", "value": "43514" }, { "name": "ICSD", "value": "94235" }, { "name": "ICSD", "value": "409894" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20517" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palladium boride (3/1)", "Tripalladium boron" ], "chemicalFormula": "BPd3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.491385718185187, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 208.96981844575677, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2640568979166664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.75e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "B4Pd12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.01186494, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20517.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20518", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20518" }, { "name": "ICSD", "value": "44173" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20518" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt lutetium boride (1/4/13)" ], "chemicalFormula": "Lu4CoB13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.505035031763692, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 351.17927994312515, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5276388239814812, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08808753930555469, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.958333333333334e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mnc", "name": "Space Group" }, { "scalars": 128, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu8Co2B26", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -243.06563414, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20518.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20519", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20519" }, { "name": "ICSD", "value": "52810" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20519" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium indium(II) sulfide" ], "chemicalFormula": "CdInS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.4784450619825575, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 88.31209476591067, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7176833020312503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19010347750000056, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cd1In1S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.43548508, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20519.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2052", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2052" }, { "name": "ICSD", "value": "164627" }, { "name": "ICSD", "value": "157505" }, { "name": "ICSD", "value": "1331" }, { "name": "ICSD", "value": "44057" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2052" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium arsenide - B1 (LP)", "Scandium arsenide - ZP", "Scandium arsenide", "Scandium arsenide (1/1)" ], "chemicalFormula": "ScAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.813229177577473, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 41.35711537609212, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.374340587499999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sc1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.73724377, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2052.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20520", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20520" }, { "name": "ICSD", "value": "25681" }, { "name": "ICSD", "value": "653155" }, { "name": "ICSD", "value": "653132" }, { "name": "ICSD", "value": "653143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20520" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium telluride (3/4) - epsilon", "Uranium telluride (3/4)" ], "chemicalFormula": "U3Te4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.152471666508834, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 400.5542571707997, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5598322714285727, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02595449904761793, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4195527214285715, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U6Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.74300261, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20520.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20521", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20521" }, { "name": "ICSD", "value": "59502" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20521" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium platinum scandium (1/2/1)" ], "chemicalFormula": "ScInPt2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.68857741654285, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 71.97023899421255, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9237219799999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc1In1Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.85662911, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20521.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20522", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20522" }, { "name": "ICSD", "value": "107277" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20522" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium silver lead (1/1/1)" ], "chemicalFormula": "TmAgPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.910709416589746, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 220.98604471330682, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.33656700833333275, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm3Ag3Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.06462252, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20522.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20523", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20523" }, { "name": "ICSD", "value": "638731" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20523" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium nickel tin (1/1/1)" ], "chemicalFormula": "HfNiSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.426454955662015, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 62.69322297796071, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1673302183333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7996323566666668, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hf1Ni1Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.23878556, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20523.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20524", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20524" }, { "name": "ICSD", "value": "85630" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20524" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium vanadium iridium boride (2/1/5/2)" ], "chemicalFormula": "Sc2VB2Ir5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.621224874697365, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 273.94241931342066, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7560409853333325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.116999675, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sc4V2B4Ir10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -173.97795742, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20524.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20525", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20525" }, { "name": "ICSD", "value": "71017" }, { "name": "ICSD", "value": "16747" }, { "name": "ICSD", "value": "166100" }, { "name": "ICSD", "value": "15399" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20525" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chalcocyanite", "Copper sulfate(VI)", "Copper sulfate" ], "chemicalFormula": "CuSO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.73433334046678, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 283.8914132857694, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6296599419270834, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16521312916666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu4S4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.09656885, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20525.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20526", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20526" }, { "name": "ICSD", "value": "68701" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20526" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Lead sulfide" ], "chemicalFormula": "PbS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8605770496064418, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.82873483826353, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8168199720312503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.057798009999999955, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0909000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.75e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Aem2", "name": "Space Group" }, { "scalars": 39, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -1.95012, 0.0 ], [ 0.0, 0.0, 0.0, -0.00704, 0.0, 0.0 ], [ 0.00927, 0.00661, -4.34366, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 4.34366, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Pb2S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.5964037, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20526.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20527", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20527" }, { "name": "ICSD", "value": "632050" }, { "name": "ICSD", "value": "81747" }, { "name": "ICSD", "value": "108444" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20527" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "iron lanthanum germanide (1/2/2)", "Lanthanum iron germanide (1/2/2)" ], "chemicalFormula": "La(FeGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.245116744773288, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.73237174244292, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.42979625150000017, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005583971250000097, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9118197199999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1Fe2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.24230423, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20527.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20529", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20529" }, { "name": "ICSD", "value": "246361" }, { "name": "ICSD", "value": "246362" }, { "name": "ICSD", "value": "246363" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20529" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium sodium diiridate(V/VI)" ], "chemicalFormula": "Ba3NaIr2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.9813808499275, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 458.293905903416, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1569892044166674, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0037039383333334897, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333107633333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba6Na2Ir4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -190.5606665, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20529.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2053", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2053" }, { "name": "ICSD", "value": "645352" }, { "name": "ICSD", "value": "645347" }, { "name": "ICSD", "value": "76572" }, { "name": "ICSD", "value": "645349" }, { "name": "ICSD", "value": "645357" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2053" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium antimony (3/1)", "Niobium antimonide (3/1)" ], "chemicalFormula": "Nb3Sb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.87337647796248, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.8890981736659, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26821640124999924, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 316.0, 103.0, 103.0, 0.0, 0.0, 0.0 ], [ 103.0, 316.0, 103.0, 0.0, 0.0, 0.0 ], [ 103.0, 103.0, 316.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 69.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 69.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 69.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.8, -0.9, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, 3.8, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, -0.9, 3.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb6Sb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.09052159, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2053.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20531", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20531" }, { "name": "ICSD", "value": "604048" }, { "name": "ICSD", "value": "106473" }, { "name": "ICSD", "value": "85861" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20531" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium cobalt germanide (1/1/1)", "Cobalt germanium neodymium (1/1/1)" ], "chemicalFormula": "NdCoGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.680963698539415, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.25635487322943, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6053371066666671, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11381175, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2Co2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.63117793, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20531.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20532", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20532" }, { "name": "ICSD", "value": "93154" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20532" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium palladium antimonide (1/1/2)" ], "chemicalFormula": "PrSb2Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.003752334092146, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 203.6723759266192, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8493147924999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr2Sb4Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.1941352, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20532.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20533", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20533" }, { "name": "ICSD", "value": "410400" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20533" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium platinum indium (1/1/2)" ], "chemicalFormula": "SrIn2Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.45674619518997, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.20280097067024, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6811254600000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2In4Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.81285444, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20533.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20534", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20534" }, { "name": "ICSD", "value": "635907" }, { "name": "ICSD", "value": "104068" }, { "name": "ICSD", "value": "104069" }, { "name": "ICSD", "value": "601198" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20534" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium magnesium (1/3)" ], "chemicalFormula": "GdMg3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9762074451875997, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 96.121227581961, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09222021250000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002200000000000202, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7983246, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd1Mg3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.2493312, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20534.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20535", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20535" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20535" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "TbSiRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.742545576909578, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 220.26416849607585, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8610201122222231, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14190409555555394, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022199999999999775, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9166666666666664e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Si4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.93726644, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20535.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20536", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20536" }, { "name": "ICSD", "value": "55564" }, { "name": "ICSD", "value": "102671" }, { "name": "ICSD", "value": "625264" }, { "name": "ICSD", "value": "161118" }, { "name": "ICSD", "value": "161110" }, { "name": "ICSD", "value": "161113" }, { "name": "ICSD", "value": "161115" }, { "name": "ICSD", "value": "161116" }, { "name": "ICSD", "value": "161117" }, { "name": "ICSD", "value": "151390" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20536" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt tin (1/1)", "Cobalt stannide (1/1)" ], "chemicalFormula": "CoSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.55722350559574, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.41559005280054, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10180215083333266, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3566666666666667e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 224.0, 95.0, 61.0, 0.0, 0.0, 0.0 ], [ 95.0, 224.0, 61.0, 0.0, 0.0, 0.0 ], [ 61.0, 61.0, 257.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 70.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 70.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 64.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.6, -2.1, -0.8, 0.0, 0.0, 0.0 ], [ -2.1, 5.6, -0.8, 0.0, 0.0, 0.0 ], [ -0.8, -0.8, 4.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co3Sn3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.96972089, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20536.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20537", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20537" }, { "name": "ICSD", "value": "54338" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20537" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium - HP" ], "chemicalFormula": "Pr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.400025787160715, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 292.47711790292504, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010402166249999567, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010402166249999567, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.375e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "scalars": "Pr8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.14407803, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20537.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20538", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20538" }, { "name": "ICSD", "value": "55103" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20538" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium magnesium indide" ], "chemicalFormula": "HoMgIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.637117857442567, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 228.2130810829752, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.38879115833333305, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3333333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho3Mg3In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.18528138, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20538.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20539", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20539" }, { "name": "ICSD", "value": "59524" }, { "name": "ICSD", "value": "640463" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20539" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium scandium (3/1)" ], "chemicalFormula": "ScIn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.929557715404163, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 93.31480328993415, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30904744750000024, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 86.0, 41.0, 41.0, 0.0, 0.0, 0.0 ], [ 41.0, 86.0, 41.0, 0.0, 0.0, 0.0 ], [ 41.0, 41.0, 86.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 20.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 16.8, -5.5, -5.5, 0.0, 0.0, 0.0 ], [ -5.5, 16.8, -5.5, 0.0, 0.0, 0.0 ], [ -5.5, -5.5, 16.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 49.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 49.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 49.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc1In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.7313699, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20539.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2054", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2054" }, { "name": "ICSD", "value": "104348" }, { "name": "ICSD", "value": "639231" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2054" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury terbium (1/1)" ], "chemicalFormula": "TbHg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.383681798686297, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 52.442543803431974, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4780480133333329, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1125851, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb1Hg1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.88642484, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2054.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20540", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20540" }, { "name": "ICSD", "value": "391182" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20540" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium palladium antimonide (1/1/1) - HT" ], "chemicalFormula": "YbSbPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.794860149884009, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 272.0779738305951, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9837999508333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Sb4Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.10844233, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20540.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20541", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20541" }, { "name": "ICSD", "value": "77856" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20541" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Vanadium phosphide (2/1)" ], "chemicalFormula": "V2P", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.769996550240968, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 152.9386177604009, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7926732693650796, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0008141512962911435, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 319.0, 138.0, 169.0, 0.0, 0.0, 0.0 ], [ 138.0, 370.0, 138.0, 0.0, 0.0, 0.0 ], [ 169.0, 138.0, 292.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 126.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 127.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 93.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.8, -0.9, -2.3, 0.0, 0.0, 0.0 ], [ -0.9, 3.5, -1.1, 0.0, 0.0, 0.0 ], [ -2.3, -1.1, 5.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 207.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 207.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 208.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V8P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -103.75481808, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20541.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20542", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20542" }, { "name": "ICSD", "value": "106816" }, { "name": "ICSD", "value": "106912" }, { "name": "ICSD", "value": "107042" }, { "name": "ICSD", "value": "637063" }, { "name": "ICSD", "value": "106914" }, { "name": "ICSD", "value": "106913" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20542" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium manganese germanide (1/2/2)", "Manganese praseodymium germanide (2/1/2)", "Prasoedymium manganese germanide (1/2/2)" ], "chemicalFormula": "Pr(MnGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.3042016979909885, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.04122321097984, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45234895655172236, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8204338200000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr1Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.60434941, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20542.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20543", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20543" }, { "name": "ICSD", "value": "77302" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20543" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin praseodymium carbide (1/3/1)" ], "chemicalFormula": "Pr3SnC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.552076560285462, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.88911790790928, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4103748622499999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8192312310000007, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0021242, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr3Sn1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.51840046, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20543.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20545", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20545" }, { "name": "ICSD", "value": "42516" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20545" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper(I) tetrathioarsenate", "Lazarevicite" ], "chemicalFormula": "Cu3AsS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.37120848719578, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.60457172615344, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5285327826562503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0025897131249994487, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43m", "name": "Space Group" }, { "scalars": 215, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 96.0, 63.0, 63.0, 0.0, 0.0, 0.0 ], [ 63.0, 96.0, 63.0, 0.0, 0.0, 0.0 ], [ 63.0, 63.0, 96.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 34.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 34.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 34.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 21.4, -8.4, -8.4, 0.0, 0.0, 0.0 ], [ -8.4, 21.4, -8.4, 0.0, 0.0, 0.0 ], [ -8.4, -8.4, 21.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 29.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 29.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 29.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cu3As1S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.04044401, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20545.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20546", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20546" }, { "name": "ICSD", "value": "91816" }, { "name": "ICSD", "value": "73937" }, { "name": "ICSD", "value": "89438" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20546" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium diindium oxide", "Dibarium diindium oxide - alpha" ], "chemicalFormula": "Ba2In2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.079608794669269, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 319.17557109432653, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.443770030138889, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.919, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9444444444444444e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ima2", "name": "Space Group" }, { "scalars": 46, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4In4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.91368209, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20546.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20548", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20548" }, { "name": "ICSD", "value": "155072" }, { "name": "ICSD", "value": "99179" }, { "name": "ICSD", "value": "240126" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20548" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium iron aluminium (1/2/10)" ], "chemicalFormula": "U(Al5Fe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.108740481788246, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 402.7453792455047, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26293154384615364, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17725228846153845, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Al20Fe4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.22894833, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20548.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20549", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20549" }, { "name": "ICSD", "value": "108201" }, { "name": "ICSD", "value": "619485" }, { "name": "ICSD", "value": "619486" }, { "name": "ICSD", "value": "58919" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20549" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium lead (1/3)" ], "chemicalFormula": "CaPb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.989666869143011, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.22277957160625, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3440510849999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca1Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.47533456, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20549.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20550", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20550" }, { "name": "ICSD", "value": "76773" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20550" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium lead carbide (3/1/1)" ], "chemicalFormula": "Ce3PbC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.950816999320677, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 214.5124963738078, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.81436236025, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 2.080448378499999, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7858723000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce3Pb1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.67471283, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20550.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20551", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20551" }, { "name": "ICSD", "value": "169732" }, { "name": "ICSD", "value": "157788" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20551" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt nickel gallium (2/1/1)", "Cobalt nickel gallium (2/1/1) - L10" ], "chemicalFormula": "GaCo2Ni", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.823816855144797, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 46.34753475521434, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.12305181624999939, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08557009788461656, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.751133675, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 221.0, 188.0, 146.0, 0.0, 0.0, 0.0 ], [ 188.0, 221.0, 146.0, 0.0, 0.0, 0.0 ], [ 146.0, 146.0, 227.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 105.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 105.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 80.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.2, -12.7, -2.9, 0.0, 0.0, 0.0 ], [ -12.7, 17.2, -2.9, 0.0, 0.0, 0.0 ], [ -2.9, -2.9, 8.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 181.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.99, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ga1Co2Ni1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.52031406, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20551.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20552", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20552" }, { "name": "ICSD", "value": "610145" }, { "name": "ICSD", "value": "610146" }, { "name": "ICSD", "value": "610155" }, { "name": "ICSD", "value": "610131" }, { "name": "ICSD", "value": "43223" }, { "name": "ICSD", "value": "610140" }, { "name": "ICSD", "value": "42335" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20552" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cromium arsenide (2/1)", "Chromium arsenide (2/1)" ], "chemicalFormula": "Cr2As", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.408616155496602, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 80.20211120901176, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.05199782333333284, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07644100000000087, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19466063333333336, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr4As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.18234909, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20552.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20553", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20553" }, { "name": "ICSD", "value": "635977" }, { "name": "ICSD", "value": "635979" }, { "name": "ICSD", "value": "85852" }, { "name": "ICSD", "value": "88277" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20553" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium manganese silicide (1/1/1)" ], "chemicalFormula": "GdMnSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.106221288789958, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 112.29134499049172, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5585193837931021, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.76942385, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2Mn2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.71988007, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20553.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20554", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20554" }, { "name": "ICSD", "value": "605440" }, { "name": "ICSD", "value": "659362" }, { "name": "ICSD", "value": "605443" }, { "name": "ICSD", "value": "605444" }, { "name": "ICSD", "value": "52583" }, { "name": "ICSD", "value": "605449" }, { "name": "ICSD", "value": "605447" }, { "name": "ICSD", "value": "605453" }, { "name": "ICSD", "value": "28751" }, { "name": "ICSD", "value": "605458" }, { "name": "ICSD", "value": "605433" }, { "name": "ICSD", "value": "602236" }, { "name": "ICSD", "value": "605437" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20554" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Silver indium selenide" ], "chemicalFormula": "InAgSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.443595188513982, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.20367671992142, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4305460592968755, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01089999999999991, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42d", "name": "Space Group" }, { "scalars": 122, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 56.0, 39.0, 40.0, 0.0, 0.0, 0.0 ], [ 39.0, 56.0, 40.0, 0.0, 0.0, 0.0 ], [ 40.0, 40.0, 55.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 41.3, -15.2, -18.6, 0.0, 0.0, 0.0 ], [ -15.2, 41.3, -18.6, 0.0, 0.0, 0.0 ], [ -18.6, -18.6, 44.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 50.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 50.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 48.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In2Ag2Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.50896178, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20554.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20555", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20555" }, { "name": "ICSD", "value": "644932" }, { "name": "ICSD", "value": "105157" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20555" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium lead (1/3)" ], "chemicalFormula": "NaPb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.843333044219639, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 121.03653618105957, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11358139624999941, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00365625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Na1Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.86760393, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20555.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20557", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20557" }, { "name": "ICSD", "value": "79598" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20557" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium nickel silicide (1/1/1)" ], "chemicalFormula": "YSiNi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.659045218996153, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 206.20536073603205, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8156268633333331, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 182.0, 74.0, 58.0, 0.0, 0.0, 0.0 ], [ 74.0, 158.0, 97.0, 0.0, 0.0, 0.0 ], [ 58.0, 97.0, 220.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 85.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 59.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 65.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.8, -2.8, -0.5, 0.0, 0.0, 0.0 ], [ -2.8, 9.8, -3.6, 0.0, 0.0, 0.0 ], [ -0.5, -3.6, 6.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y4Si4Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.47047316, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20557.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20559", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20559" }, { "name": "ICSD", "value": "102424" }, { "name": "ICSD", "value": "102425" }, { "name": "ICSD", "value": "412061" }, { "name": "ICSD", "value": "623054" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20559" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt Gallium (4/12)", "Cobalt gallium (1/3)" ], "chemicalFormula": "Ga3Co", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.003885002307746, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 254.25553358248592, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2660395156249997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ga12Co4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.06686821, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20559.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2056", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2056" }, { "name": "ICSD", "value": "655498" }, { "name": "ICSD", "value": "646531" }, { "name": "ICSD", "value": "27093" }, { "name": "ICSD", "value": "646530" }, { "name": "ICSD", "value": "646517" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2056" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel selenide (3/2)" ], "chemicalFormula": "Ni3Se2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.305188167598099, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.9214299477983, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26719819743750006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R32", "name": "Space Group" }, { "scalars": 155, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 177.0, 92.0, 61.0, 5.0, -0.0, -0.0 ], [ 92.0, 177.0, 61.0, -5.0, 0.0, -0.0 ], [ 61.0, 61.0, 172.0, 0.0, 0.0, -0.0 ], [ 5.0, -5.0, 0.0, 45.0, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, -0.0, 45.0, 5.0 ], [ -0.0, -0.0, -0.0, 0.0, 5.0, 42.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.2, -3.8, -1.6, -1.3, -0.0, 0.0 ], [ -3.8, 8.2, -1.6, 1.3, -0.0, 0.0 ], [ -1.6, -1.6, 6.9, -0.0, -0.0, -0.0 ], [ -1.3, 1.3, -0.0, 22.4, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, 22.4, -2.6 ], [ 0.0, 0.0, -0.0, -0.0, -2.6, 24.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni3Se2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.64639838, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2056.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20560", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20560" }, { "name": "ICSD", "value": "69583" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20560" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium(II) sulfide" ], "chemicalFormula": "CeS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4363842006386682, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 166.40354236500255, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0487915845312497, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3267513175000003, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.47777415, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce2S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.00460853, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20560.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20562", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20562" }, { "name": "ICSD", "value": "154288" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20562" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium gold germanide (1/1/1) - HP" ], "chemicalFormula": "CeGeAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.260727980707596, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 265.2288507855714, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7313556441666655, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0050494391666671135, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3227013083333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Ge4Au4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.12536071, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20562.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20563", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20563" }, { "name": "ICSD", "value": "609848" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20563" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Barium cobalt arsenide (1/2/2)" ], "chemicalFormula": "Ba(CoAs)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.678674811222966, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 100.7054604595968, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6112835619999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19934376, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 133.0, 20.0, 56.0, -0.0, 0.0, 0.0 ], [ 20.0, 133.0, 56.0, -0.0, 0.0, 0.0 ], [ 56.0, 56.0, 94.0, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 39.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 39.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 35.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.3, 1.4, -7.0, 0.0, 0.0, 0.0 ], [ 1.4, 10.3, -7.0, 0.0, 0.0, 0.0 ], [ -7.0, -7.0, 19.1, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 25.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 25.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.64, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba1Co2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.51949795, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20563.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20565", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20565" }, { "name": "ICSD", "value": "623495" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20565" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt germanium manganese (1/1/1)" ], "chemicalFormula": "MnCoGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.307567655481847, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 74.56073451766757, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18956059379310256, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011825490833333063, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0563868833333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 299.0, 158.0, 78.0, 0.0, 0.0, 0.0 ], [ 158.0, 299.0, 78.0, 0.0, -0.0, 0.0 ], [ 78.0, 78.0, 252.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 40.0, 0.0, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, 40.0, -0.0 ], [ 0.0, 0.0, 0.0, -0.0, -0.0, 70.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.8, -2.3, -0.8, -0.0, -0.0, -0.0 ], [ -2.3, 4.8, -0.8, -0.0, 0.0, -0.0 ], [ -0.8, -0.8, 4.4, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 24.9, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 24.9, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 14.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 162.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 159.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 164.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.82, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn2Co2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.9216974, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20565.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20566", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20566" }, { "name": "ICSD", "value": "51978" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20566" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium magnesium (3/1)" ], "chemicalFormula": "MgIn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.0209654327948945, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 101.7010774773366, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.04717114624999974, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006893880000000241, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 49.0, 36.0, 36.0, 0.0, 0.0, 0.0 ], [ 36.0, 49.0, 36.0, 0.0, 0.0, 0.0 ], [ 36.0, 36.0, 49.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 53.0, -22.4, -22.4, 0.0, 0.0, 0.0 ], [ -22.4, 53.0, -22.4, 0.0, 0.0, 0.0 ], [ -22.4, -22.4, 53.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 112.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 112.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 112.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg1In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.94696769, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20566.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20567", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20567" }, { "name": "ICSD", "value": "106716" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20567" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium lithium ruthenium (2/1/1)" ], "chemicalFormula": "LiGa2Ru", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.377897677665772, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.69499574625461, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35017060875000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li1Ga2Ru1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.63805437, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20567.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20568", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20568" }, { "name": "ICSD", "value": "56985" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20568" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver lanthanum germanide" ], "chemicalFormula": "LaAgGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.24545195744393, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.40876346975756, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6523436325000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Ag2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.67456901, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20568.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2057", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2057" }, { "name": "ICSD", "value": "613593" }, { "name": "ICSD", "value": "44205" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2057" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium boride (1/2)" ], "chemicalFormula": "DyB2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.402816984339458, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 36.38562493770609, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5653451111111103, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1B2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.6522592, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2057.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20571", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20571" }, { "name": "ICSD", "value": "90292" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20571" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium platinum silicide (1/1/1)" ], "chemicalFormula": "DySiPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.363201740797233, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 225.4361860331376, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1979278783333325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4Si4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.69265614, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20571.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20573", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20573" }, { "name": "ICSD", "value": "55102" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20573" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium magnesium indide" ], "chemicalFormula": "DyMgIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.526604787227373, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.22233487262673, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.40091466388888874, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy3Mg3In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.35121719, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20573.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20575", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20575" }, { "name": "ICSD", "value": "414071" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20575" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium germanium\tindide (2/2/1)" ], "chemicalFormula": "Nd2InGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.2386839222306145, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 251.68712217491426, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7416166040000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4In2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.41731974, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20575.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20576", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20576" }, { "name": "ICSD", "value": "43682" }, { "name": "ICSD", "value": "654205" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20576" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Germanium platinum (2/3)", "Platinum germanide (3/2)" ], "chemicalFormula": "Ge2Pt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.532058772508794, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 166.95181846234001, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.43142716899999983, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005965240750000156, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ge4Pt6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.13431589, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20576.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20578", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20578" }, { "name": "ICSD", "value": "44239" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20578" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium iridium boride (1/4/4)" ], "chemicalFormula": "Eu(BIr)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.5671533180908, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 235.994343583828, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.49950791129629596, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03829999999999956, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7360144888888889, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/n", "name": "Space Group" }, { "scalars": 86, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2B8Ir8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.97495358, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20578.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20579", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20579" }, { "name": "ICSD", "value": "240097" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20579" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium cobalt tin (1/1/2)" ], "chemicalFormula": "DyCoSn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.536999010057075, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 178.50384858311202, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.38140331499999913, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06042303250000014, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy2Co2Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.50797073, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20579.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2058", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2058" }, { "name": "ICSD", "value": "614976" }, { "name": "ICSD", "value": "44488" }, { "name": "ICSD", "value": "614985" }, { "name": "ICSD", "value": "24306" }, { "name": "ICSD", "value": "106927" }, { "name": "ICSD", "value": "75794" }, { "name": "ICSD", "value": "603892" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2058" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Trinickel boride", "Nickel boride (3/1)" ], "chemicalFormula": "Ni3B", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.260440662022736, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 150.27775117091738, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26312454291666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 300.0, 179.0, 198.0, 0.0, 0.0, 0.0 ], [ 179.0, 321.0, 169.0, 0.0, 0.0, 0.0 ], [ 198.0, 169.0, 310.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 71.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 96.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 131.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.6, -2.0, -3.1, 0.0, 0.0, 0.0 ], [ -2.0, 5.0, -1.4, 0.0, 0.0, 0.0 ], [ -3.1, -1.4, 6.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 225.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 225.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 225.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni12B4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.24973334, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2058.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20581", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20581" }, { "name": "ICSD", "value": "58907" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20581" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium indium (3/1)" ], "chemicalFormula": "Ca3In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9681798435470004, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 131.49910552335828, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22729380750000017, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0602332968749999, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 33.0, 21.0, 21.0, 0.0, 0.0, 0.0 ], [ 21.0, 33.0, 21.0, 0.0, 0.0, 0.0 ], [ 21.0, 21.0, 33.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 23.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 23.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 62.1, -24.4, -24.4, 0.0, 0.0, 0.0 ], [ -24.4, 62.1, -24.4, 0.0, 0.0, 0.0 ], [ -24.4, -24.4, 62.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 42.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 42.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 42.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.75, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca3In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.62683825, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20581.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20582", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20582" }, { "name": "ICSD", "value": "51948" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20582" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium lanthanum (1/1)" ], "chemicalFormula": "LaIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.775541601679923, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 62.18214304841914, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5262642287500006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, -5.0, -5.0, 0.0, 0.0, 0.0 ], [ -5.0, 0.0, -5.0, 0.0, 0.0, 0.0 ], [ -5.0, -5.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 32.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 32.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 32.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 90.9, -93.1, -93.1, -0.0, -0.0, -0.0 ], [ -93.1, 90.9, -93.1, -0.0, -0.0, -0.0 ], [ -93.1, -93.1, 90.9, -0.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 30.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 30.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 30.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": -4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": -6.63, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 12.05, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La1In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.69986341, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20582.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20584", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20584" }, { "name": "ICSD", "value": "81399" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20584" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium europium disulfide" ], "chemicalFormula": "EuRbS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.226121233742537, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 118.49047348397121, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8469389232812503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01821464166666864, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.49943045, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb1Eu1S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.59353079, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20584.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20586", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20586" }, { "name": "ICSD", "value": "659022" }, { "name": "ICSD", "value": "53086" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20586" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt vanadium silicon (2/1/1)", "Cobalt vanadium silicide (2/1/1)" ], "chemicalFormula": "VCo2Si", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.14426625091588, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 45.763851163962144, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4224839925000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04368455098958357, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7040055, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 246.0, 197.0, 197.0, 0.0, -0.0, 0.0 ], [ 197.0, 246.0, 197.0, 0.0, -0.0, 0.0 ], [ 197.0, 197.0, 246.0, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 125.0, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, 125.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 125.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 14.1, -6.2, -6.2, 0.0, 0.0, -0.0 ], [ -6.2, 14.1, -6.2, -0.0, -0.0, -0.0 ], [ -6.2, -6.2, 14.1, -0.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 8.0, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, -0.0, 8.0, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, -0.0, 8.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 213.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 213.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 213.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.92, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V1Co2Si1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.41319523, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20586.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20587", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20587" }, { "name": "ICSD", "value": "631588" }, { "name": "ICSD", "value": "631589" }, { "name": "ICSD", "value": "631591" }, { "name": "ICSD", "value": "631595" }, { "name": "ICSD", "value": "631605" }, { "name": "ICSD", "value": "657615" }, { "name": "ICSD", "value": "631600" }, { "name": "ICSD", "value": "631602" }, { "name": "ICSD", "value": "631603" }, { "name": "ICSD", "value": "631614" }, { "name": "ICSD", "value": "631606" }, { "name": "ICSD", "value": "631609" }, { "name": "ICSD", "value": "631599" }, { "name": "ICSD", "value": "631612" }, { "name": "ICSD", "value": "631613" }, { "name": "ICSD", "value": "30206" }, { "name": "ICSD", "value": "53439" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20587" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium(II) sulfide", "Europium sulfide (1/1)" ], "chemicalFormula": "EuS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.8919078259470705, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 51.86559703920498, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4814374195312503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4999864, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu1S1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.73886863, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20587.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20588", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20588" }, { "name": "ICSD", "value": "59594" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20588" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium copper silicium phosphide (1/1/1/1)" ], "chemicalFormula": "ZrSiCuP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.7728062378221265, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.01532300646289, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7175891457738093, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zr2Si2Cu2P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.69729297, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20588.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2059", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2059" }, { "name": "ICSD", "value": "27040" }, { "name": "ICSD", "value": "16585" }, { "name": "ICSD", "value": "44027" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2059" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium(III) arsenide", "Niobium arsenide (1/1)" ], "chemicalFormula": "NbAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.805228063967609, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 71.4098013636123, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6695618274999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1md", "name": "Space Group" }, { "scalars": 109, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 267.0, 144.0, 109.0, 0.0, 0.0, 0.0 ], [ 144.0, 267.0, 109.0, 0.0, 0.0, 0.0 ], [ 109.0, 109.0, 216.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 88.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 88.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 161.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.7, -2.4, -1.7, 0.0, 0.0, 0.0 ], [ -2.4, 5.7, -1.7, 0.0, 0.0, 0.0 ], [ -1.7, -1.7, 6.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 162.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 159.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 164.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.66, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.22643216, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2059.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20590", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20590" }, { "name": "ICSD", "value": "107021" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20590" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum indium boride (3/1/1)" ], "chemicalFormula": "La3InB", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.951142691518823, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 151.3298720284691, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18024732383333344, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20584597262500104, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La3In1B1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.07864269, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20590.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20591", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20591" }, { "name": "ICSD", "value": "402570" }, { "name": "ICSD", "value": "172494" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20591" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium germanium indide (2/2/1)", "Diytterbium indium digermanide" ], "chemicalFormula": "Yb2InGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.460521112952492, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 237.94802911440715, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5960673099999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.32e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4In2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.0093585, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20591.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20594", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20594" }, { "name": "ICSD", "value": "418404" }, { "name": "ICSD", "value": "38270" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20594" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium(IV) sulfide - prepared at 1773K and 5.5GPa", "Cerium disulfide - beta" ], "chemicalFormula": "CeS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.203551480067302, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 521.4260817947044, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1390528985416672, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012900107500001035, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31838667083333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce8S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -154.29038662, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20594.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20595", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20595" }, { "name": "ICSD", "value": "67353" }, { "name": "ICSD", "value": "411055" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20595" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Europium aluminium silicide (1/2/2)" ], "chemicalFormula": "Eu(AlSi)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.019023341093886, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 108.29100041787882, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34744606899999936, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3788582999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 129.0, 41.0, 31.0, -11.0, 0.0, 0.0 ], [ 41.0, 129.0, 31.0, 11.0, 0.0, 0.0 ], [ 31.0, 31.0, 93.0, -0.0, 0.0, 0.0 ], [ -11.0, 11.0, -0.0, 39.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 39.0, -11.0 ], [ 0.0, 0.0, 0.0, 0.0, -11.0, 44.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.4, -2.7, -2.2, 3.3, 0.0, 0.0 ], [ -2.7, 9.4, -2.2, -3.3, 0.0, 0.0 ], [ -2.2, -2.2, 12.2, 0.0, 0.0, 0.0 ], [ 3.3, -3.3, 0.0, 27.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.3, 6.6 ], [ 0.0, 0.0, 0.0, 0.0, 6.6, 24.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Eu1Al2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.39553208, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20595.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20596", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20596" }, { "name": "ICSD", "value": "603883" }, { "name": "ICSD", "value": "646636" }, { "name": "ICSD", "value": "76720" }, { "name": "ICSD", "value": "646642" }, { "name": "ICSD", "value": "25684" }, { "name": "ICSD", "value": "603383" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20596" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel silicon uranium (2/2/1)", "Nickel uranium silicide (2/1/2)", "Uranium dinickel silicide" ], "chemicalFormula": "U(SiNi)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.319977867466388, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.33233630383454, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5779348909999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00330054, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Si2Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.58901811, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20596.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20597", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20597" }, { "name": "ICSD", "value": "88060" }, { "name": "ICSD", "value": "88271" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20597" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium manganese silicide (1/1/1)" ], "chemicalFormula": "TbMnSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.327596703219797, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 219.31641345048575, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5029534710153243, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06500857166666663, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8287102583333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Mn4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.88086166, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20597.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20599", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20599" }, { "name": "ICSD", "value": "102803" }, { "name": "ICSD", "value": "105590" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20599" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead palladium (2/1)", "Palladium lead (1/2)" ], "chemicalFormula": "PdPb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.782372102064386, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.80267663311895, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.220683863333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.483333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 91.0, 50.0, 50.0, 0.0, 0.0, 0.0 ], [ 50.0, 103.0, 50.0, 0.0, 0.0, 0.0 ], [ 50.0, 50.0, 103.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.2, -5.6, -5.6, 0.0, 0.0, 0.0 ], [ -5.6, 14.6, -4.5, 0.0, 0.0, 0.0 ], [ -5.6, -4.5, 14.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 49.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 85.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 85.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pd2Pb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.47015136, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20599.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-206", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-206" }, { "name": "ICSD", "value": "652353" }, { "name": "ICSD", "value": "652357" }, { "name": "ICSD", "value": "52465" }, { "name": "ICSD", "value": "604308" }, { "name": "ICSD", "value": "652373" }, { "name": "ICSD", "value": "104190" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-206" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium silicide (5/3) - LT", "Terbium silicide (5/3)" ], "chemicalFormula": "Tb5Si3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.2844247708009435, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 400.69597519626956, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6749520454166662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb10Si6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.6178153, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-206.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2060", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2060" }, { "name": "ICSD", "value": "104829" }, { "name": "ICSD", "value": "642631" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2060" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium thallium (1/3)" ], "chemicalFormula": "LuTl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.155749268563346, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 107.66089015445252, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.12174873500000016, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09039999999999981, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.925e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Lu1Tl3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.11322039, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2060.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20601", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20601" }, { "name": "ICSD", "value": "105272" }, { "name": "ICSD", "value": "645697" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20601" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium lead (1/3)" ], "chemicalFormula": "NdPb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.551801482620904, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 120.52069501411893, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37210060374999987, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.2425e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd1Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.3555934, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20601.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20602", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20602" }, { "name": "ICSD", "value": "53480" }, { "name": "ICSD", "value": "632151" }, { "name": "ICSD", "value": "57279" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20602" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron uranium germanide (2/1/2)" ], "chemicalFormula": "U(FeGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.575042251775267, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 77.72687203869944, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2253891149999987, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019930831928571813, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00130988, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Fe2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.58883458, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20602.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20603", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20603" }, { "name": "ICSD", "value": "622294" }, { "name": "ICSD", "value": "102295" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20603" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium thallium (1/3)" ], "chemicalFormula": "CeTl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.127523576570004, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 112.40842009499964, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2299261024999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.243367425, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce1Tl3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.96013193, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20603.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20605", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20605" }, { "name": "ICSD", "value": "143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20605" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead thiocyanate" ], "chemicalFormula": "PbC2(SN)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.899809466180874, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 275.3774720215916, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19441192791214337, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1404703337460198, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6512000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Pb2C4S4N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.69151095, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20605.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20606", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20606" }, { "name": "ICSD", "value": "915" }, { "name": "ICSD", "value": "653678" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20606" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentaindium triterbium sulfide" ], "chemicalFormula": "Tb3In5S12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.175240199226216, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 921.2890807121772, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5192582556875003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008905614093750458, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3428000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb6In10S24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -198.89183217, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20606.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20608", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20608" }, { "name": "ICSD", "value": "59544" }, { "name": "ICSD", "value": "59545" }, { "name": "ICSD", "value": "640597" }, { "name": "ICSD", "value": "640591" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20608" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium terbium (1/2)" ], "chemicalFormula": "Tb2In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.339263138512456, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.30856115583157, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3618419677777774, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12682968333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb4In2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.12073064, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20608.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2061", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2061" }, { "name": "ICSD", "value": "106160" }, { "name": "ICSD", "value": "653246" }, { "name": "ICSD", "value": "106159" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2061" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium thallium (1/3)" ], "chemicalFormula": "ThTl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.364512119964242, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 113.50771381221712, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15617371999999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -9.275e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th1Tl3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.13674878, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2061.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20610", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20610" }, { "name": "ICSD", "value": "90195" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20610" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium rhodium germanide (1/1/1)" ], "chemicalFormula": "LuGeRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.651801303975867, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 218.5694726880652, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9983508999999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu4Ge4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.97260326, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20610.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20612", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20612" }, { "name": "ICSD", "value": "60730" }, { "name": "ICSD", "value": "60731" }, { "name": "ICSD", "value": "60732" }, { "name": "ICSD", "value": "26461" }, { "name": "ICSD", "value": "610878" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20612" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium manganese arsenide" ], "chemicalFormula": "NaMnAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.2445298760094925, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.59505946633398, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.28043585879310307, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.026955062624520743, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.14842395, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2Mn2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.94315303, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20612.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20615", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20615" }, { "name": "ICSD", "value": "401556" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20615" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium palladium germanide (1/1/1)" ], "chemicalFormula": "EuGePd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.159703037776286, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 269.4599218821103, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7907532741666673, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012700000000000156, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.332045475, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu4Ge4Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.91727453, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20615.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20616", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20616" }, { "name": "ICSD", "value": "99671" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20616" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium nickel germanide" ], "chemicalFormula": "CeNiGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.06621454968887, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 223.52606219703583, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7476321099999991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001100000000000101, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.028472499999999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Ni4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.33232514, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20616.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20617", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20617" }, { "name": "ICSD", "value": "26571" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20617" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium silicide (3/2)" ], "chemicalFormula": "Th3Si2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.24215578737727, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 303.12429255331944, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41760613700000065, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9775016469999995, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00204441, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th6Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.99697823, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20617.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20618", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20618" }, { "name": "ICSD", "value": "60757" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20618" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt silicon yttrium (3/5/2)" ], "chemicalFormula": "Y2Co3Si5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.517553280958134, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 297.9694542267487, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7669526774999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03075024, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 238.0, 118.0, 75.0, 0.0, 0.0, 0.0 ], [ 118.0, 211.0, 113.0, 0.0, 0.0, -0.0 ], [ 75.0, 113.0, 203.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 95.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 98.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.9, -3.1, -0.5, 0.0, 0.0, -0.0 ], [ -3.1, 8.3, -3.5, 0.0, 0.0, 0.0 ], [ -0.5, -3.5, 7.1, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 10.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 50.4, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 0.0, 10.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 140.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 139.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 140.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y4Co6Si10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.12608192, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20618.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20619", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20619" }, { "name": "ICSD", "value": "650244" }, { "name": "ICSD", "value": "650252" }, { "name": "ICSD", "value": "76621" }, { "name": "ICSD", "value": "991" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20619" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Rhodium(III) antimonide", "Rhodium antimonide" ], "chemicalFormula": "SbRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.793322519318354, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 152.37558294236268, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5048910062500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 203.0, 103.0, 127.0, 0.0, 0.0, 0.0 ], [ 103.0, 169.0, 98.0, 0.0, 0.0, 0.0 ], [ 127.0, 98.0, 197.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 63.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 78.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 77.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.3, -3.0, -4.5, 0.0, 0.0, 0.0 ], [ -3.0, 9.3, -2.7, 0.0, 0.0, 0.0 ], [ -4.5, -2.7, 9.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 135.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 136.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.54, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sb4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.93345205, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20619.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2062", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2062" }, { "name": "ICSD", "value": "174010" }, { "name": "ICSD", "value": "78028" }, { "name": "ICSD", "value": "641982" }, { "name": "ICSD", "value": "25663" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2062" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum silicide (1/2)", "Lanthanum silicon (1/2)", "Lanthanum disilicide" ], "chemicalFormula": "LaSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.964886884118269, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 130.48920491723027, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6684571591666663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3333333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 116.0, 39.0, 68.0, 0.0, 0.0, 0.0 ], [ 39.0, 116.0, 68.0, 0.0, 0.0, 0.0 ], [ 68.0, 68.0, 127.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 40.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 40.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 45.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.5, -0.5, -6.4, 0.0, 0.0, 0.0 ], [ -0.5, 12.5, -6.4, 0.0, 0.0, 0.0 ], [ -6.4, -6.4, 14.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 25.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 25.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 22.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La2Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.56375344, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2062.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20620", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20620" }, { "name": "ICSD", "value": "109162" }, { "name": "ICSD", "value": "99698" }, { "name": "ICSD", "value": "172166" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20620" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium hexaoxoindioniobate", "Indium dibarium niobium oxide", "Dibarium indium niobium oxide" ], "chemicalFormula": "Ba2NbInO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.434742242529956, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.25443738321448, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.97811181575, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3486000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Nb1In1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.87172603, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20620.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20621", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20621" }, { "name": "ICSD", "value": "74702" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20621" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium niobium(I) disulfide" ], "chemicalFormula": "NbInS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.506037841195694, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 81.98722781322049, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1886284670312506, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022153217499999656, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6m2", "name": "Space Group" }, { "scalars": 187, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 145.0, 41.0, 36.0, 0.0, 0.0, 0.0 ], [ 41.0, 145.0, 36.0, 0.0, 0.0, 0.0 ], [ 36.0, 36.0, 59.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 52.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.4, -1.2, -4.4, 0.0, 0.0, 0.0 ], [ -1.2, 8.4, -4.4, 0.0, 0.0, 0.0 ], [ -4.4, -4.4, 22.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 73.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 73.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.54, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb1In1S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.5209355, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20621.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20622", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20622" }, { "name": "ICSD", "value": "43702" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20622" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Palladium silicide (3/1)" ], "chemicalFormula": "SiPd3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.657920514746491, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.8840210078475, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6133836881249994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.08125e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 179.0, 136.0, 148.0, 0.0, 0.0, 0.0 ], [ 136.0, 236.0, 135.0, 0.0, 0.0, 0.0 ], [ 148.0, 135.0, 205.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 57.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 49.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 64.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 15.9, -4.1, -8.7, 0.0, 0.0, 0.0 ], [ -4.1, 7.9, -2.2, 0.0, 0.0, 0.0 ], [ -8.7, -2.2, 12.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 161.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 160.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 162.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.82, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Si4Pd12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.58845317, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20622.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20623", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20623" }, { "name": "ICSD", "value": "23994" }, { "name": "ICSD", "value": "168524" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20623" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetracyanocadmate", "Dipotassium tetracyanocadmate" ], "chemicalFormula": "K2Cd(CN)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.756101784988972, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 557.2831414602475, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19956475904727322, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1608705558522736, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.000500000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Cd2C8N8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.03826139, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20623.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20624", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20624" }, { "name": "ICSD", "value": "98232" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20624" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum zinc germanium (2/6/3)" ], "chemicalFormula": "La2(Zn2Ge)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.824176429240212, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.12361245476447, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4535164027272726, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -9.09090909090909e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Zn6Ge3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.34146869, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20624.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20626", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20626" }, { "name": "ICSD", "value": "85907" }, { "name": "ICSD", "value": "93644" }, { "name": "ICSD", "value": "93645" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20626" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium titanium germanide (1/1/1)", "Dysprosium titanium germanide" ], "chemicalFormula": "DyTiGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.463817600299732, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 125.9259439556977, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6920080538888888, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07809968333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy2Ti2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.3921591, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20626.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20627", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20627" }, { "name": "ICSD", "value": "162956" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20627" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium cobalt gallide (1/1/5)" ], "chemicalFormula": "YbGa5Co", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.976227245336296, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 120.87033947463586, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3944575342857145, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.031173168392856887, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb1Ga5Co1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.55406448, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20627.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20628", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20628" }, { "name": "ICSD", "value": "640032" }, { "name": "ICSD", "value": "51993" }, { "name": "ICSD", "value": "640034" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20628" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium sodium (1/1)", "Sodium indium (1/1)" ], "chemicalFormula": "NaIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.413461940988402, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.69871432691234, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15464727750000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Na2In2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.68741096, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20628.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20629", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20629" }, { "name": "ICSD", "value": "78576" }, { "name": "ICSD", "value": "78577" }, { "name": "ICSD", "value": "78578" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20629" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium cobalt phosphide (1/2/2)" ], "chemicalFormula": "U(CoP)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.425709237219424, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 147.22378012102493, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.044272960761904304, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8437725320000009, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01132795, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Co4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.20695497, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20629.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2063", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2063" }, { "name": "ICSD", "value": "75481" }, { "name": "ICSD", "value": "61179" }, { "name": "ICSD", "value": "154588" }, { "name": "ICSD", "value": "96198" }, { "name": "ICSD", "value": "160207" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2063" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Praseodymium oxide - A", "Dipraseodymium trioxide - A", "Praseodymium oxide" ], "chemicalFormula": "Pr2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.776778265180649, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 80.81541582010641, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.72700075275, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025595703000002246, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7544999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 208.0, 123.0, 82.0, -36.0, 0.0, 0.0 ], [ 123.0, 208.0, 82.0, 36.0, 0.0, 0.0 ], [ 82.0, 82.0, 141.0, -0.0, 0.0, 0.0 ], [ -36.0, 36.0, -0.0, 62.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 62.0, -36.0 ], [ 0.0, 0.0, 0.0, 0.0, -36.0, 43.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 13.4, -9.2, -2.5, 13.1, 0.0, 0.0 ], [ -9.2, 13.4, -2.5, -13.1, 0.0, 0.0 ], [ -2.5, -2.5, 10.0, -0.0, 0.0, 0.0 ], [ 13.1, -13.1, -0.0, 31.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 31.2, 26.1 ], [ 0.0, 0.0, 0.0, 0.0, 26.1, 45.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 126.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 4.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pr2O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.89154136, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2063.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20630", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20630" }, { "name": "ICSD", "value": "240184" }, { "name": "ICSD", "value": "240185" }, { "name": "ICSD", "value": "240186" }, { "name": "ICSD", "value": "240187" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20630" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium manganese tin (1/6/6)" ], "chemicalFormula": "Ho(MnSn)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.645626811886357, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 231.78993066485396, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13196269371352706, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0013615461538463, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho1Mn6Sn6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.30923775, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20630.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20632", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20632" }, { "name": "ICSD", "value": "635592" }, { "name": "ICSD", "value": "601795" }, { "name": "ICSD", "value": "104013" }, { "name": "ICSD", "value": "104014" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20632" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium uranium (2/1)", "Uranium gallium (1/2)" ], "chemicalFormula": "UGa2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.057140905231073, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 62.32504701509604, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.06224340833333386, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13791613833333294, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8208728000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1Ga2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.54272747, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20632.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20633", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20633" }, { "name": "ICSD", "value": "20362" }, { "name": "ICSD", "value": "415268" }, { "name": "ICSD", "value": "415269" }, { "name": "ICSD", "value": "415270" }, { "name": "ICSD", "value": "20754" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20633" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead dioxide - alpha", "Lead(IV) oxide - alpha, LT", "Scrutinyite" ], "chemicalFormula": "PbO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.194774321053131, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.79332950979978, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.315939276666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006537320833334803, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pb4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.45774815, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20633.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20635", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20635" }, { "name": "ICSD", "value": "155803" }, { "name": "ICSD", "value": "172373" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20635" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium rhodium indium (1/1/5)", "Terbium rhenium pentaindide" ], "chemicalFormula": "TbIn5Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.409529514299638, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 165.0602574068027, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.437902726666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4285714285714284e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb1In5Rh1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.64902232, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20635.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20637", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20637" }, { "name": "ICSD", "value": "107280" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20637" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium copper lead (1/1/1)" ], "chemicalFormula": "SmCuPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.832543189034105, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 142.2343923485614, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4100623999999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm2Cu2Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.4944932, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20637.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20639", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20639" }, { "name": "ICSD", "value": "42370" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20639" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese barium germanide (1/1/1)" ], "chemicalFormula": "BaMnGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.574363210683096, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 157.82435444777983, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22939706212643665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16394916620689592, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2104741833333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.79417088, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20639.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2064", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2064" }, { "name": "ICSD", "value": "61562" }, { "name": "ICSD", "value": "43436" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2064" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium fluoride", "Rubidium fluoride - HP" ], "chemicalFormula": "RbF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.206233573814744, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 41.24121813458163, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7967135930950002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09977794500000003, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.9045, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rb1F1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.97934009, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2064.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20642", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20642" }, { "name": "ICSD", "value": "26822" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20642" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium manganese (1:12)" ], "chemicalFormula": "NdMn12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.067643535123416, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 165.38169947989215, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05572948526525378, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05572948526525501, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2325778076923077, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd1Mn12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.95447935, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20642.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20643", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20643" }, { "name": "ICSD", "value": "79733" }, { "name": "ICSD", "value": "73799" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20643" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diyttrium diruthenate(IV)" ], "chemicalFormula": "Y2Ru2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.047210993049569, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 270.1734640241786, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5911687667045453, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023944629545454177, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3674675636363636, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y4Ru4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -179.21141343, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20643.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20644", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20644" }, { "name": "ICSD", "value": "105772" }, { "name": "ICSD", "value": "105773" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20644" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Platinum plutonium (2/1)" ], "chemicalFormula": "PuPt2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 18.78325882351352, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 112.12757661992828, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13692180229166576, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5259822702511432, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06543428333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu2Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.70444604, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20644.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20645", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20645" }, { "name": "ICSD", "value": "88064" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20645" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium ruthenium silicide (1/1/1)" ], "chemicalFormula": "TbSiRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.78072339501303, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.9180198713243, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8208012363888896, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Si4Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.12506387, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20645.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20646", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20646" }, { "name": "ICSD", "value": "658528" }, { "name": "ICSD", "value": "107041" }, { "name": "ICSD", "value": "637090" }, { "name": "ICSD", "value": "106817" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20646" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium manganese germanide (1/2/2)", "Manganese samarium germanide (2/1/2)" ], "chemicalFormula": "Sm(MnGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.646189544744473, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 88.06677451510161, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4733569805517234, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.82783502, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm1Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.64908129, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20646.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20647", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20647" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Nd2ScSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.3598789234933335, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 241.40996192527533, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7114986679999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.456e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Sc2Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.54448022, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20647.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20648", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20648" }, { "name": "ICSD", "value": "108192" }, { "name": "ICSD", "value": "601748" }, { "name": "ICSD", "value": "9965" }, { "name": "ICSD", "value": "9982" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20648" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Vanadium carbide (2/1)", "Vanadium carbide (1/2)" ], "chemicalFormula": "V2C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.74113719815711, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 131.7682648430045, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.47720955458333236, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 416.0, 192.0, 121.0, 0.0, 0.0, 0.0 ], [ 192.0, 377.0, 193.0, 0.0, 0.0, 0.0 ], [ 121.0, 193.0, 395.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 135.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 125.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 108.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.2, -1.5, -0.2, 0.0, 0.0, 0.0 ], [ -1.5, 4.2, -1.6, 0.0, 0.0, 0.0 ], [ -0.2, -1.6, 3.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 244.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 244.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 244.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V8C4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -115.2504221, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20648.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20649", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20649" }, { "name": "ICSD", "value": "637121" }, { "name": "ICSD", "value": "637124" }, { "name": "ICSD", "value": "106982" }, { "name": "ICSD", "value": "106983" }, { "name": "ICSD", "value": "53715" }, { "name": "ICSD", "value": "86265" }, { "name": "ICSD", "value": "86266" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20649" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium manganese germanide (1/2/2)", "Manganese yttrium germanide (2/1/2)" ], "chemicalFormula": "Y(MnGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.714861818758016, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 85.08413993103433, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4818534805517231, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8240939199999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y1Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.44169513, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20649.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2065", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2065" }, { "name": "ICSD", "value": "643456" }, { "name": "ICSD", "value": "643438" }, { "name": "ICSD", "value": "76204" }, { "name": "ICSD", "value": "41331" }, { "name": "ICSD", "value": "158647" }, { "name": "ICSD", "value": "158648" }, { "name": "ICSD", "value": "158649" }, { "name": "ICSD", "value": "158650" }, { "name": "ICSD", "value": "158651" }, { "name": "ICSD", "value": "158652" }, { "name": "ICSD", "value": "18007" }, { "name": "ICSD", "value": "643434" }, { "name": "ICSD", "value": "643435" }, { "name": "ICSD", "value": "643436" }, { "name": "ICSD", "value": "643437" }, { "name": "ICSD", "value": "603118" }, { "name": "ICSD", "value": "643439" }, { "name": "ICSD", "value": "643443" }, { "name": "ICSD", "value": "643444" }, { "name": "ICSD", "value": "643445" }, { "name": "ICSD", "value": "643446" }, { "name": "ICSD", "value": "643450" }, { "name": "ICSD", "value": "643451" }, { "name": "ICSD", "value": "643453" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2065" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese sulfide", "Alabandite", "Manganese sulfide - alpha" ], "chemicalFormula": "MnS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.296223715822834, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 67.25531630763525, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8883244877209053, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06036397000000182, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 109.0, 29.0, 29.0, 0.0, 0.0, 0.0 ], [ 29.0, 109.0, 29.0, 0.0, 0.0, 0.0 ], [ 29.0, 29.0, 109.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 39.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 39.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 39.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.4, -2.2, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, 10.4, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, -2.2, 10.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 25.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 25.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 25.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn2S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.80083532, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2065.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20650", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20650" }, { "name": "ICSD", "value": "158977" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20650" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium chromium germanide (1/1/3)" ], "chemicalFormula": "CeCrGe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.3583014284868975, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 185.06288918076405, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4287526050000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05779952000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Cr2Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.18171892, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20650.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20652", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20652" }, { "name": "ICSD", "value": "23467" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20652" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead hexafluoroplumbate(IV)" ], "chemicalFormula": "PbF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.573320426937759, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 266.96183955050446, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4681503871425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8821999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mcm", "name": "Space Group" }, { "scalars": 132, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pb4F12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.33758128, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20652.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20654", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20654" }, { "name": "ICSD", "value": "658296" }, { "name": "ICSD", "value": "107341" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20654" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium indium palladium (2/1/2)" ], "chemicalFormula": "Gd2InPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.283749402583648, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 229.71933131559135, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8505873379999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01729999999999965, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.84383202, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd4In2Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.03860914, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20654.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20655", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20655" }, { "name": "ICSD", "value": "85935" }, { "name": "ICSD", "value": "99103" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20655" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium ruthenium germanide", "Samarium ruthenium germanide (1/1/1)" ], "chemicalFormula": "SmGeRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.122933629981981, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 235.94640494146964, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6711900733333328, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012906823333334039, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm4Ge4Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.48511004, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20655.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20656", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20656" }, { "name": "ICSD", "value": "26824" }, { "name": "ICSD", "value": "103328" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20656" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium manganese (1/12)", "Dysprosium manganese (1:12)" ], "chemicalFormula": "DyMn12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.48426851561902, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 160.83398536293666, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00174481204243849, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20415043846153846, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1Mn12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.53405502, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20656.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20657", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20657" }, { "name": "ICSD", "value": "156465" }, { "name": "ICSD", "value": "84931" }, { "name": "ICSD", "value": "246447" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20657" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium palladium boride (2/3/1)" ], "chemicalFormula": "Li2BPd3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.157378275751035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 319.1936049711061, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46194073277777764, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_332", "name": "Space Group" }, { "scalars": 212, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "432", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li8B4Pd12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -115.1443768, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20657.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2066", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2066" }, { "name": "ICSD", "value": "627265" }, { "name": "ICSD", "value": "108375" }, { "name": "ICSD", "value": "627275" }, { "name": "ICSD", "value": "627271" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2066" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper europium (5/1)" ], "chemicalFormula": "EuCu5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.36925558005886, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 93.19170151984876, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1124405941666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03960000000000008, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2070475833333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu1Cu5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.48028057, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2066.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20660", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20660" }, { "name": "ICSD", "value": "608984" }, { "name": "ICSD", "value": "600570" }, { "name": "ICSD", "value": "604123" }, { "name": "ICSD", "value": "58086" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20660" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium neptunium (2/1)" ], "chemicalFormula": "NpAl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.308504877984483, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 116.3038407896401, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14103796125000065, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.42814815, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np2Al4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.7219558, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20660.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20661", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20661" }, { "name": "ICSD", "value": "42926" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20661" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium lead carbide (2/1/1)" ], "chemicalFormula": "Ti2PbC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.272557564223465, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 126.43681914633132, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.566025216770834, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 237.0, 90.0, 51.0, 0.0, 0.0, 0.0 ], [ 90.0, 237.0, 51.0, 0.0, 0.0, 0.0 ], [ 51.0, 51.0, 212.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 64.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 64.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 74.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.1, -1.7, -0.8, 0.0, 0.0, 0.0 ], [ -1.7, 5.1, -0.8, 0.0, 0.0, 0.0 ], [ -0.8, -0.8, 5.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 118.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti4Pb2C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.97198965, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20661.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20662", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20662" }, { "name": "ICSD", "value": "54609" }, { "name": "ICSD", "value": "105793" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20662" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Platinum tin (1/4)" ], "chemicalFormula": "Sn4Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.022159186644354, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 246.60058708756972, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2806045419999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ccce", "name": "Space Group" }, { "scalars": 68, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 122.0, 32.0, 37.0, 0.0, 0.0, 0.0 ], [ 32.0, 99.0, 31.0, 0.0, 0.0, 0.0 ], [ 37.0, 31.0, 114.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 43.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 22.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.6, -2.4, -2.5, 0.0, 0.0, 0.0 ], [ -2.4, 11.6, -2.4, 0.0, 0.0, 0.0 ], [ -2.5, -2.4, 10.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 67.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 23.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 45.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.94, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sn8Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.99225532, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20662.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20663", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20663" }, { "name": "ICSD", "value": "107285" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20663" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Thulium copper lead (1/1/1)" ], "chemicalFormula": "TmCuPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.003912708127572, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 132.6993626474684, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36034969500000064, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.17098, 0.0 ], [ 0.0, 0.0, 0.0, -0.17098, 0.0, 0.0 ], [ 0.07637, 0.07637, -0.48507, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.48507, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Tm2Cu2Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.71993222, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20663.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20664", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20664" }, { "name": "ICSD", "value": "643526" }, { "name": "ICSD", "value": "415627" }, { "name": "ICSD", "value": "643534" }, { "name": "ICSD", "value": "643508" }, { "name": "ICSD", "value": "42325" }, { "name": "ICSD", "value": "76214" }, { "name": "ICSD", "value": "45688" }, { "name": "ICSD", "value": "643518" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20664" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese antimonide (2/1)" ], "chemicalFormula": "Mn2Sb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.673904173581187, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 100.2464284809432, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10022049908046071, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12158505787356422, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8745787666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 118.0, 90.0, 53.0, 0.0, 0.0, 0.0 ], [ 90.0, 118.0, 53.0, 0.0, 0.0, 0.0 ], [ 53.0, 53.0, 151.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 77.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 20.7, -14.9, -2.0, 0.0, 0.0, 0.0 ], [ -14.9, 20.7, -2.0, 0.0, 0.0, 0.0 ], [ -2.0, -2.0, 8.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 77.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 77.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.65, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn4Sb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.28473676, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20664.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20665", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20665" }, { "name": "ICSD", "value": "620866" }, { "name": "ICSD", "value": "160859" }, { "name": "ICSD", "value": "260988" }, { "name": "ICSD", "value": "161462" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20665" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium copper indium (1/1/1)" ], "chemicalFormula": "CeInCu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.85972729538622, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.85755142059023, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.28862586999999945, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30127484444444447, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce3In3Cu3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.87966563, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20665.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20666", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20666" }, { "name": "ICSD", "value": "412430" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20666" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium rhodium indium (1/1/2)" ], "chemicalFormula": "SmIn2Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.803791852560858, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 182.1662186449878, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6222435475000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm2In4Rh2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.99890934, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20666.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20668", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20668" }, { "name": "ICSD", "value": "57228" }, { "name": "ICSD", "value": "85875" }, { "name": "ICSD", "value": "85876" }, { "name": "ICSD", "value": "57229" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20668" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium manganese germanide (1/6/6)" ], "chemicalFormula": "Dy(MnGe)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.151657468657396, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 189.03240668695963, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31918678525198846, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8921983, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy1Mn6Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.44117701, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20668.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20669", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20669" }, { "name": "ICSD", "value": "413803" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20669" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium indide (2/1)" ], "chemicalFormula": "Ca2In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.310742553081835, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 391.1653176193688, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3833694725000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca8In4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.47628531, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20669.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2067", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2067" }, { "name": "ICSD", "value": "103986" }, { "name": "ICSD", "value": "103987" }, { "name": "ICSD", "value": "150533" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2067" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium gallium (1/2)", "Gallium thorium (2/1)" ], "chemicalFormula": "ThGa2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.156879430632895, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 134.73230587649306, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6402946933333329, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th2Ga4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.78894394, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2067.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20670", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20670" }, { "name": "ICSD", "value": "637129" }, { "name": "ICSD", "value": "90443" }, { "name": "ICSD", "value": "90444" }, { "name": "ICSD", "value": "90445" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20670" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium manganese germanide (1/2/2)", "Manganese ytterbium germanide (2/1/2)" ], "chemicalFormula": "Yb(MnGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.26978982367051, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 85.97996907126094, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4052117865517232, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8677840800000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb1Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.11889544, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20670.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20671", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20671" }, { "name": "ICSD", "value": "55538" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20671" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium cobalt germanide (1/1/1)" ], "chemicalFormula": "UCoGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.206091044028721, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.125381884243, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3331543175, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00091885, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Co4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.10647207, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20671.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20672", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20672" }, { "name": "ICSD", "value": "36117" }, { "name": "ICSD", "value": "82727" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20672" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium phosphide (3/2)" ], "chemicalFormula": "Hf3P2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.993583492819496, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 360.950567697022, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1586126172380957, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Hf12P8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -185.86259894, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20672.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20673", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20673" }, { "name": "ICSD", "value": "41796" }, { "name": "ICSD", "value": "41461" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20673" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium iron germanide (1/6/6)" ], "chemicalFormula": "Mg(FeGe)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.385855610007865, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 178.78571255492076, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14468570653846113, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7569117769230769, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg1Fe6Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.97716135, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20673.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20674", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20674" }, { "name": "ICSD", "value": "63488" }, { "name": "ICSD", "value": "62465" }, { "name": "ICSD", "value": "62466" }, { "name": "ICSD", "value": "78598" }, { "name": "ICSD", "value": "86958" }, { "name": "ICSD", "value": "81175" }, { "name": "ICSD", "value": "202770" }, { "name": "ICSD", "value": "202771" }, { "name": "ICSD", "value": "202772" }, { "name": "ICSD", "value": "202773" }, { "name": "ICSD", "value": "202774" }, { "name": "ICSD", "value": "202775" }, { "name": "ICSD", "value": "63487" }, { "name": "ICSD", "value": "66600" }, { "name": "ICSD", "value": "66601" }, { "name": "ICSD", "value": "68394" }, { "name": "ICSD", "value": "164530" }, { "name": "ICSD", "value": "41646" }, { "name": "ICSD", "value": "66609" }, { "name": "ICSD", "value": "66610" }, { "name": "ICSD", "value": "66611" }, { "name": "ICSD", "value": "66615" }, { "name": "ICSD", "value": "66616" }, { "name": "ICSD", "value": "66617" }, { "name": "ICSD", "value": "66618" }, { "name": "ICSD", "value": "56507" }, { "name": "ICSD", "value": "66620" }, { "name": "ICSD", "value": "66621" }, { "name": "ICSD", "value": "66622" }, { "name": "ICSD", "value": "66623" }, { "name": "ICSD", "value": "77745" }, { "name": "ICSD", "value": "65224" }, { "name": "ICSD", "value": "62928" }, { "name": "ICSD", "value": "66619" }, { "name": "ICSD", "value": "63335" }, { "name": "ICSD", "value": "63485" }, { "name": "ICSD", "value": "77737" }, { "name": "ICSD", "value": "63483" }, { "name": "ICSD", "value": "63484" }, { "name": "ICSD", "value": "66602" }, { "name": "ICSD", "value": "63486" }, { "name": "ICSD", "value": "71423" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20674" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dibarium yttrium copper(III) dicopper oxide", "Dibarium yttrium dicopper copper(III) oxide", "Yttrium barium copper oxide (1/2/3/7)", "Yttrium dibarium dicopper copper(III) oxide" ], "chemicalFormula": "Ba2YCu3O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.198283901447954, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 178.47528482676114, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1925201706730766, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02076825551282191, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.692307692307693e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmm", "name": "Space Group" }, { "scalars": 47, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 224.0, 59.0, 115.0, 0.0, 0.0, 0.0 ], [ 59.0, 133.0, 61.0, 0.0, 0.0, 0.0 ], [ 115.0, 61.0, 210.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 41.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 82.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 49.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.4, -1.4, -3.1, 0.0, 0.0, 0.0 ], [ -1.4, 9.0, -1.8, 0.0, 0.0, 0.0 ], [ -3.1, -1.8, 7.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 20.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.51, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba2Y1Cu3O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.75369552, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20674.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20675", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20675" }, { "name": "ICSD", "value": "56240" }, { "name": "ICSD", "value": "56239" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20675" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium rhodium silicon (1/1/1)", "Holmium rhodium silicide (1/1/1)" ], "chemicalFormula": "HoSiRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.097569959108206, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.05280162610123, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.067537894166667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.062300000000000466, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho4Si4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.22984341, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20675.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20676", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20676" }, { "name": "ICSD", "value": "57251" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20676" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium nickel germanide (1/1/1)" ], "chemicalFormula": "ErNiGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.48404442273985, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 209.11935019029005, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8087605225000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Ni4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.58327945, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20676.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20677", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20677" }, { "name": "ICSD", "value": "164072" }, { "name": "ICSD", "value": "64825" }, { "name": "ICSD", "value": "627652" }, { "name": "ICSD", "value": "627661" }, { "name": "ICSD", "value": "627655" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20677" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper gadolinium silicide (2/1/2)", "Gadolinium copper silicide (1/2/2)" ], "chemicalFormula": "Gd(SiCu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.056368999987015, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 80.13116797144728, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6095289969999982, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03699999999999992, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.39506674, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Si2Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.19566791, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20677.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20679", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20679" }, { "name": "ICSD", "value": "108129" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20679" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt tin carbide (1/1/3)" ], "chemicalFormula": "Co3SnC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.968625159274445, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.93731125683745, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017839295249999054, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05856015558333283, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36670866, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 347.0, 135.0, 135.0, 0.0, 0.0, 0.0 ], [ 135.0, 347.0, 135.0, 0.0, 0.0, 0.0 ], [ 135.0, 135.0, 347.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 61.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 61.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 61.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.7, -1.0, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, 3.7, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, -1.0, 3.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 206.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 206.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 206.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co3Sn1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.47605423, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20679.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2068", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2068" }, { "name": "ICSD", "value": "16674" }, { "name": "ICSD", "value": "62262" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2068" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhenium trifluoride", "Rhodium(III) fluoride" ], "chemicalFormula": "RhF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.294262956135167, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 100.3053131233776, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8567827446425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8625999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rh2F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.0760656, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2068.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20680", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20680" }, { "name": "ICSD", "value": "622082" }, { "name": "ICSD", "value": "622086" }, { "name": "ICSD", "value": "52905" }, { "name": "ICSD", "value": "162007" }, { "name": "ICSD", "value": "162008" }, { "name": "ICSD", "value": "162009" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20680" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium antimonide (4/3)" ], "chemicalFormula": "Ce4Sb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.230123378799822, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 425.23034873504486, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9064508599999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006698800714286968, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8216312, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce8Sb6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.95871, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20680.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20683", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20683" }, { "name": "ICSD", "value": "94687" }, { "name": "ICSD", "value": "16949" }, { "name": "ICSD", "value": "239" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20683" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper selenide (3/2)", "Umangite" ], "chemicalFormula": "Cu3Se2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.508225989299986, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 177.86540485149075, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1325992324375001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10210000000000008, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-42_1m", "name": "Space Group" }, { "scalars": 113, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cu6Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.87686407, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20683.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20684", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20684" }, { "name": "ICSD", "value": "52639" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20684" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminum praseodymium nitride (1/3/1)" ], "chemicalFormula": "Pr3AlN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.414446269024081, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 174.42968604615066, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0694937955239994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8143802099999995, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.036799999999999944, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00042674, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr3Al1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.68823572, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20684.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20685", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20685" }, { "name": "ICSD", "value": "626082" }, { "name": "ICSD", "value": "626086" }, { "name": "ICSD", "value": "53127" }, { "name": "ICSD", "value": "626089" }, { "name": "ICSD", "value": "626094" }, { "name": "ICSD", "value": "626098" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20685" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium germanium (3/1)", "Chromium germanide (3/1)" ], "chemicalFormula": "Cr3Ge", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.849329047090768, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 96.73341206985693, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11941111624999934, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.75e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr6Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.0321129, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20685.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20686", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20686" }, { "name": "ICSD", "value": "639328" }, { "name": "ICSD", "value": "106789" }, { "name": "ICSD", "value": "155379" }, { "name": "ICSD", "value": "155380" }, { "name": "ICSD", "value": "155381" }, { "name": "ICSD", "value": "657587" }, { "name": "ICSD", "value": "104413" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20686" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium indium (2/1)", "Holmium indide (2/1)" ], "chemicalFormula": "Ho2In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.8220746948399, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 167.39966835448513, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3552054349999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.031021283333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho4In2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.89527503, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20686.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20687", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20687" }, { "name": "ICSD", "value": "202866" }, { "name": "ICSD", "value": "202867" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20687" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium lutetium ruthenate (V)", "Distrontium lutetium ruthenate(V)" ], "chemicalFormula": "Sr2LuRuO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.6496621339179285, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 273.32780608285196, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9204177282500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11410000000000009, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30132008, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Lu2Ru2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -143.52895246, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20687.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20689", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20689" }, { "name": "ICSD", "value": "614897" }, { "name": "ICSD", "value": "614907" }, { "name": "ICSD", "value": "107319" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20689" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium boride (3/2)" ], "chemicalFormula": "Nb3B2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.752631674404363, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.66035005740872, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6232579076666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb6B4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.64281667, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20689.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20690", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20690" }, { "name": "ICSD", "value": "57234" }, { "name": "ICSD", "value": "57235" }, { "name": "ICSD", "value": "632878" }, { "name": "ICSD", "value": "85854" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20690" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron neodymium silicide (1/1/1)", "Neodymium iron silicide (1/1/1)" ], "chemicalFormula": "NdFeSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.556243828303669, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.58121597497222, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5739322050000008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2Fe2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.74990626, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20690.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20692", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20692" }, { "name": "ICSD", "value": "23592" }, { "name": "ICSD", "value": "23528" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20692" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese germanium nitride", "Manganese germanium dinitride" ], "chemicalFormula": "MnGeN2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.218234723025054, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 198.04831626842125, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23495418090982767, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12045292812500019, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21260000000000012, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.24999995625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4Ge4N8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -122.50742981, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20692.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20694", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20694" }, { "name": "ICSD", "value": "1412" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20694" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium dilead oxide" ], "chemicalFormula": "K2Pb2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.613395878450904, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 319.834455052879, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5855722862500008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6906999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.857142857142857e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I2_13", "name": "Space Group" }, { "scalars": 199, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Pb4O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.79357932, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20694.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20695", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20695" }, { "name": "ICSD", "value": "59577" }, { "name": "ICSD", "value": "640717" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20695" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium zirconium (1/3)" ], "chemicalFormula": "Zr3In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.182073112569174, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 89.8212473346047, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.25573876500000026, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 139.0, 76.0, 76.0, 0.0, 0.0, 0.0 ], [ 76.0, 139.0, 76.0, 0.0, 0.0, 0.0 ], [ 76.0, 76.0, 139.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 70.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 70.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 70.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.7, -4.1, -4.1, 0.0, 0.0, 0.0 ], [ -4.1, 11.7, -4.1, 0.0, 0.0, 0.0 ], [ -4.1, -4.1, 11.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.78, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr3In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.39130664, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20695.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20696", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20696" }, { "name": "ICSD", "value": "165456" }, { "name": "ICSD", "value": "63186" }, { "name": "ICSD", "value": "76759" }, { "name": "ICSD", "value": "76760" }, { "name": "ICSD", "value": "166812" }, { "name": "ICSD", "value": "617885" }, { "name": "ICSD", "value": "43230" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20696" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron tungsten carbide (3/3/1)", "Tungsten iron carbide (3/3/1)" ], "chemicalFormula": "Fe3W3C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.327992757270774, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 338.9066617281981, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.028453481607144226, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02872214078571922, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08671225, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe12W12C4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -294.74023269, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20696.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20697", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20697" }, { "name": "ICSD", "value": "408195" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20697" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium nickel antimonide" ], "chemicalFormula": "ZrNiSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.302104265494428, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.35737457844058, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.639009424166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06900000000000084, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 197.0, 83.0, 103.0, 0.0, 0.0, 0.0 ], [ 83.0, 199.0, 125.0, 0.0, 0.0, 0.0 ], [ 103.0, 125.0, 197.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 65.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 63.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 56.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.1, -1.0, -3.1, 0.0, 0.0, 0.0 ], [ -1.0, 8.5, -4.8, 0.0, 0.0, 0.0 ], [ -3.1, -4.8, 9.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 135.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 134.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 135.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4Ni4Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.46969469, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20697.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20698", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20698" }, { "name": "ICSD", "value": "107932" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20698" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt lithium arsenide (1/1/1)" ], "chemicalFormula": "LiCoAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.403756385618751, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.53125005148306, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4971535116666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04226836666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 103.0, 6.0, 45.0, 0.0, 0.0, 0.0 ], [ 6.0, 103.0, 45.0, 0.0, 0.0, 0.0 ], [ 45.0, 45.0, 99.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 54.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.5, 2.2, -6.7, 0.0, 0.0, 0.0 ], [ 2.2, 12.5, -6.7, 0.0, 0.0, 0.0 ], [ -6.7, -6.7, 16.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 50.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 50.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li2Co2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.33691447, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20698.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2070", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2070" }, { "name": "ICSD", "value": "624832" }, { "name": "ICSD", "value": "600679" }, { "name": "ICSD", "value": "43715" }, { "name": "ICSD", "value": "624838" }, { "name": "ICSD", "value": "164455" }, { "name": "ICSD", "value": "164456" }, { "name": "ICSD", "value": "164457" }, { "name": "ICSD", "value": "164458" }, { "name": "ICSD", "value": "53067" }, { "name": "ICSD", "value": "53068" }, { "name": "ICSD", "value": "624845" }, { "name": "ICSD", "value": "86351" }, { "name": "ICSD", "value": "624848" }, { "name": "ICSD", "value": "56017" }, { "name": "ICSD", "value": "624851" }, { "name": "ICSD", "value": "624852" }, { "name": "ICSD", "value": "624853" }, { "name": "ICSD", "value": "624855" }, { "name": "ICSD", "value": "624856" }, { "name": "ICSD", "value": "624849" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2070" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt persulfide", "Cattierite", "Cobalt disulfide", "Galtierite", "Cobalt sulfide (1/2)", "Cobalt(IV) sulfide" ], "chemicalFormula": "CoS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.8959142110171845, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 166.95654068469162, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.786591282708334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333329166666664, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 224.0, 74.0, 74.0, 0.0, 0.0, 0.0 ], [ 74.0, 224.0, 74.0, 0.0, 0.0, 0.0 ], [ 74.0, 74.0, 224.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 72.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 72.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 72.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.3, -1.3, -1.3, 0.0, 0.0, 0.0 ], [ -1.3, 5.3, -1.3, 0.0, 0.0, 0.0 ], [ -1.3, -1.3, 5.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co4S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.59472594, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2070.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20700", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20700" }, { "name": "ICSD", "value": "635873" }, { "name": "ICSD", "value": "635869" }, { "name": "ICSD", "value": "104062" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20700" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium iridium silicon (1/2/2)", "Gadolinium iridium silicide (1/2/2)" ], "chemicalFormula": "Gd(SiIr)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.781553085331057, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.26406004574388, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0705819569999988, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010600000000000165, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.41127708, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Si2Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.03641999, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20700.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20703", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20703" }, { "name": "ICSD", "value": "152094" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20703" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium cobalt stannide (3/6/5)" ], "chemicalFormula": "Dy3Co6Sn5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.300089813022657, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 256.1578256405105, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3409165507142851, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01651328874999969, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15713247142857142, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy3Co6Sn5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.27859429, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20703.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20704", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20704" }, { "name": "ICSD", "value": "608548" }, { "name": "ICSD", "value": "608550" }, { "name": "ICSD", "value": "608552" }, { "name": "ICSD", "value": "608553" }, { "name": "ICSD", "value": "608554" }, { "name": "ICSD", "value": "608555" }, { "name": "ICSD", "value": "105516" }, { "name": "ICSD", "value": "608556" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20704" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium manganese uranium (8/4/1)" ], "chemicalFormula": "U(MnAl2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.666116161997278, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 197.41820414755063, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23207438850132597, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019773941469779288, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7207628307692308, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Mn4Al8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.93267994, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20704.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20705", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20705" }, { "name": "ICSD", "value": "107368" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20705" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ruthenium tin uranium (2/1/2)" ], "chemicalFormula": "U2SnRu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.161817200029455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.08111690782349, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30138612800000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.27527957999999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Sn2Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.27777494, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20705.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20706", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20706" }, { "name": "ICSD", "value": "57274" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20706" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium palladium phosphide (1/1/1)" ], "chemicalFormula": "EuPPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.644602951032778, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 125.70694095487097, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0832502026984134, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006000000000000227, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.246389833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2P2Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.27848929, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20706.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20707", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20707" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20707" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Gd(CuO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.233950732325742, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 159.92131683750182, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.051377052142857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00820000000000043, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8717506071428571, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2Cu4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -107.17976197, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20707.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20708", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20708" }, { "name": "ICSD", "value": "415258" }, { "name": "ICSD", "value": "108894" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20708" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel indium sulfide (3/2/2)", "Indium nickel sulfide (2/3/2)" ], "chemicalFormula": "In2Ni3S2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.773082536239271, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.19096331832864, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6032563711607141, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In2Ni3S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.92616562, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20708.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20709", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20709" }, { "name": "ICSD", "value": "33623" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20709" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium scandium antimony(V) oxide" ], "chemicalFormula": "Ba2ScSbO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.354827320748918, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 204.90311330112021, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7977248517499994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 2.196425028937499, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027086710000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Sc1Sb1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.68509345, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20709.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2071", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2071" }, { "name": "ICSD", "value": "603896" }, { "name": "ICSD", "value": "648311" }, { "name": "ICSD", "value": "77859" }, { "name": "ICSD", "value": "26876" }, { "name": "ICSD", "value": "250159" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2071" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc phosphide (3/2)", "Zinc phosphide", "Zinc phosphide - alpha" ], "chemicalFormula": "Zn3P2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.535572818686062, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 756.17146967001, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18630984623809538, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3144, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/nmc", "name": "Space Group" }, { "scalars": 137, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Zn24P16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -124.46731724, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2071.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20710", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20710" }, { "name": "ICSD", "value": "152749" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20710" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium nickel silicide (1/1/1)" ], "chemicalFormula": "CeSiNi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.66499017879425, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 113.05877497768893, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7492413533333332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.233333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1md", "name": "Space Group" }, { "scalars": 109, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Si2Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.7810586, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20710.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20711", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20711" }, { "name": "ICSD", "value": "53462" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20711" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron germanide (3/1)" ], "chemicalFormula": "Fe3Ge", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.399629547426898, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 47.480657700356275, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09945475375000079, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0026000000000001577, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.423131, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe3Ge1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.40365267, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20711.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20712", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20712" }, { "name": "ICSD", "value": "631288" }, { "name": "ICSD", "value": "53426" }, { "name": "ICSD", "value": "52702" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20712" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium germanide (1/1)", "Erbium germanide (1/1)" ], "chemicalFormula": "EuGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.089824042241861, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 105.2109845294129, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.70528221, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.583015725, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.68977176, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20712.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20713", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20713" }, { "name": "ICSD", "value": "649968" }, { "name": "ICSD", "value": "649972" }, { "name": "ICSD", "value": "109364" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20713" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium silicide (1/1)" ], "chemicalFormula": "PuSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.81944666722435, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 152.90345658655008, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5193331078124999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8638163582812517, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0312449, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.87388571, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20713.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20714", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20714" }, { "name": "ICSD", "value": "42722" }, { "name": "ICSD", "value": "42084" }, { "name": "ICSD", "value": "151397" }, { "name": "ICSD", "value": "42604" }, { "name": "ICSD", "value": "76119" }, { "name": "ICSD", "value": "15003" }, { "name": "ICSD", "value": "90398" }, { "name": "ICSD", "value": "41727" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20714" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron antimonide (1/2)", "Iron antimony (1/2)", "Seinaejokite" ], "chemicalFormula": "FeSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.054635061105264, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.43383165442917, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.02331878999999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2841725333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 178.0, 64.0, 70.0, 0.0, 0.0, 0.0 ], [ 64.0, 215.0, 28.0, 0.0, 0.0, 0.0 ], [ 70.0, 28.0, 108.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 39.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 78.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 92.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.2, -1.8, -4.9, 0.0, 0.0, 0.0 ], [ -1.8, 5.2, -0.2, 0.0, 0.0, 0.0 ], [ -4.9, -0.2, 12.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 25.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe2Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.55928936, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20714.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20715", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20715" }, { "name": "ICSD", "value": "414072" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20715" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium germanium indide (2/2/1)" ], "chemicalFormula": "Pr2InGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.034886339482601, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 255.830182047755, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7386008529999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr4In2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.43376641, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20715.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20716", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20716" }, { "name": "ICSD", "value": "98376" }, { "name": "ICSD", "value": "22371" }, { "name": "ICSD", "value": "9380" }, { "name": "ICSD", "value": "1271" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20716" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead selenate(IV)", "Molybdomenite" ], "chemicalFormula": "PbSeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.645458070600074, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 166.9960718964245, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4723174114687503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8838, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 68.0, 15.0, 24.0, 0.0, -10.0, 0.0 ], [ 15.0, 72.0, 26.0, 0.0, -8.0, 0.0 ], [ 24.0, 26.0, 60.0, 0.0, -4.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.0, 0.0, -11.0 ], [ -10.0, -8.0, -4.0, 0.0, 18.0, 0.0 ], [ 0.0, 0.0, 0.0, -11.0, 0.0, 9.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 18.3, -0.7, -6.4, 0.0, 7.6, 0.0 ], [ -0.7, 17.2, -6.9, 0.0, 5.7, 0.0 ], [ -6.4, -6.9, 22.0, 0.0, -1.3, 0.0 ], [ -0.0, -0.0, -0.0, -312.7, -0.0, -376.7 ], [ 7.6, 5.7, -1.3, 0.0, 60.3, 0.0 ], [ -0.0, -0.0, -0.0, -376.7, -0.0, -347.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -13.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pb2Se2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.50188719, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20716.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20717", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20717" }, { "name": "ICSD", "value": "23589" }, { "name": "ICSD", "value": "23590" }, { "name": "ICSD", "value": "610156" }, { "name": "ICSD", "value": "42639" }, { "name": "ICSD", "value": "42640" }, { "name": "ICSD", "value": "603347" }, { "name": "ICSD", "value": "610150" }, { "name": "ICSD", "value": "610135" }, { "name": "ICSD", "value": "610141" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20717" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium arsenide (1/1)", "Chromium arsenide" ], "chemicalFormula": "CrAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.607781769194948, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.57793037071104, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19265823499999968, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.221906375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr4As4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.72776914, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20717.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20719", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20719" }, { "name": "ICSD", "value": "103397" }, { "name": "ICSD", "value": "631334" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20719" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium mercury (1/2)" ], "chemicalFormula": "EuHg2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.864887401840534, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.53995949944455, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.47356538499999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3994660666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu1Hg2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.33965231, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20719.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2072", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2072" }, { "name": "ICSD", "value": "96741" }, { "name": "ICSD", "value": "73174" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2072" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium pertelluride - beta" ], "chemicalFormula": "KTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.207599265268603, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 345.19151841912446, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8436321962500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6627000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "K4Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.71428441, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2072.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20721", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20721" }, { "name": "ICSD", "value": "44038" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20721" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium arsenide telluride (1/1/1)" ], "chemicalFormula": "NpTeAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.701520896176566, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 150.45944470579443, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6328691945833332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.19061635, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Np2Te2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.28192757, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20721.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20722", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20722" }, { "name": "ICSD", "value": "87092" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20722" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium iron germanide (1/1/3)" ], "chemicalFormula": "CeFeGe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.491057737732375, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 91.74478868326594, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.512091213, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.053574920000000005, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4mm", "name": "Space Group" }, { "scalars": 107, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Fe1Ge3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.83002639, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20722.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20723", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20723" }, { "name": "ICSD", "value": "409531" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20723" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium gold plumbide (2/2/1)" ], "chemicalFormula": "Ca2PbAu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.804890488256802, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 256.97244766698213, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.712697171, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4Pb2Au4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.61895681, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20723.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20724", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20724" }, { "name": "ICSD", "value": "151361" }, { "name": "ICSD", "value": "150955" }, { "name": "ICSD", "value": "104846" }, { "name": "ICSD", "value": "409428" }, { "name": "ICSD", "value": "166350" }, { "name": "ICSD", "value": "642745" }, { "name": "ICSD", "value": "151387" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20724" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead magnesium (1/2)", "Magnesium plumbide (2/1)", "Magnesium lead (2/1)" ], "chemicalFormula": "Mg2Pb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.133264535361179, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 82.75093918399087, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0660917999999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3333333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 59.0, 24.0, 24.0, -0.0, 0.0, -0.0 ], [ 24.0, 59.0, 24.0, -0.0, 0.0, -0.0 ], [ 24.0, 24.0, 59.0, -0.0, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 23.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 23.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, -0.0, 23.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 22.3, -6.5, -6.5, -0.0, -0.0, 0.0 ], [ -6.5, 22.3, -6.5, 0.0, 0.0, 0.0 ], [ -6.5, -6.5, 22.3, 0.0, -0.0, -0.0 ], [ -0.0, 0.0, 0.0, 44.0, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 0.0, 44.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 0.0, 44.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg2Pb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.08560884, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20724.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20725", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20725" }, { "name": "ICSD", "value": "43460" }, { "name": "ICSD", "value": "34234" }, { "name": "ICSD", "value": "23292" }, { "name": "ICSD", "value": "56002" }, { "name": "ICSD", "value": "647262" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20725" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead(IV) oxide - beta", "Plattnerite", "Lead(IV) oxide" ], "chemicalFormula": "PbO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.930446390096778, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 88.95387753448917, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3224765974999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015500000000000291, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 242.0, 103.0, 103.0, 0.0, 0.0, 0.0 ], [ 103.0, 131.0, 92.0, 0.0, 0.0, 0.0 ], [ 103.0, 92.0, 131.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 125.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 6.8, -3.1, -3.1, 0.0, 0.0, 0.0 ], [ -3.1, 16.7, -9.4, 0.0, 0.0, 0.0 ], [ -3.1, -9.4, 16.7, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 8.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 35.1, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 35.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 122.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.73, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pb2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.268098, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20725.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20726", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20726" }, { "name": "ICSD", "value": "172007" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20726" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium strontium stannide" ], "chemicalFormula": "SrCaSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.855279202187862, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 424.52964155080133, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6827999216666664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2909999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4Ca4Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.9624883, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20726.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20727", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20727" }, { "name": "ICSD", "value": "81387" }, { "name": "ICSD", "value": "16852" }, { "name": "ICSD", "value": "202391" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20727" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead diantimonate(V)", "Lead diantimonate", "Rosiaite" ], "chemicalFormula": "Sb2PbO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.619820276551329, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 137.14025804669672, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9201797941666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9264999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2344444444444445e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31m", "name": "Space Group" }, { "scalars": 162, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb2Pb1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.62984819, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20727.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20728", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20728" }, { "name": "ICSD", "value": "79563" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20728" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium nickel boride carbide (1/2/2/1)" ], "chemicalFormula": "GdNi2B2C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.738100283941847, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 66.15234800839866, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.49228887451388914, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007600000000000051, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1677289333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Gd1Ni2B2C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.19019764, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20728.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20729", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20729" }, { "name": "ICSD", "value": "51952" }, { "name": "ICSD", "value": "639849" }, { "name": "ICSD", "value": "639843" }, { "name": "ICSD", "value": "639841" }, { "name": "ICSD", "value": "51953" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20729" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium lanthanum (3/1)" ], "chemicalFormula": "LaIn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.2979039158053, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.98188274726876, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4900280743749996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.125e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La1In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.05057263, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20729.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20730", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20730" }, { "name": "ICSD", "value": "623808" }, { "name": "ICSD", "value": "659656" }, { "name": "ICSD", "value": "102483" }, { "name": "ICSD", "value": "623806" }, { "name": "ICSD", "value": "108295" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20730" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt hafnium tin (2/1/1)" ], "chemicalFormula": "HfCo2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.277758251915596, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 61.11444136310464, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3910327462500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5088701, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 242.0, 125.0, 125.0, 0.0, 0.0, 0.0 ], [ 125.0, 242.0, 125.0, 0.0, 0.0, 0.0 ], [ 125.0, 125.0, 242.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 93.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 93.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 93.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.4, -2.2, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, 6.4, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, -2.2, 6.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 164.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 164.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 164.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf1Co2Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.74791214, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20730.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20731", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20731" }, { "name": "ICSD", "value": "25649" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20731" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Mercury diindium selenide" ], "chemicalFormula": "In2HgSe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.802865092527343, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 213.49309537286103, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46753336348214297, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6337000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.146295, 0.026, 0.0 ], [ 0.0, 0.0, 0.0, -0.026, -0.146295, 0.0 ], [ -0.00247, 0.00247, 0.0, 0.0, 0.0, -0.20684 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.096115, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "In2Hg1Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.97754702, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20731.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20732", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20732" }, { "name": "ICSD", "value": "60829" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20732" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium platinum arsenide (1/1/1)" ], "chemicalFormula": "EuAsPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.265670644432593, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 136.51264852507467, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0915934166666676, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011299999999999422, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.273873866666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1md", "name": "Space Group" }, { "scalars": 109, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2As2Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.59853858, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20732.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20733", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20733" }, { "name": "ICSD", "value": "413856" }, { "name": "ICSD", "value": "93220" }, { "name": "ICSD", "value": "93223" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20733" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium iridium silicide", "Erbium iridium silicide (1/1/1)" ], "chemicalFormula": "ErSiIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.072324636520218, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 213.23513885115156, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0818633716666675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -9.891666666666667e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Si4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.42867398, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20733.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20735", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20735" }, { "name": "ICSD", "value": "622224" }, { "name": "ICSD", "value": "622230" }, { "name": "ICSD", "value": "102286" }, { "name": "ICSD", "value": "102287" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20735" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium tin (3/1)" ], "chemicalFormula": "Ce3Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.133403231347815, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 110.05562668114312, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.40434762000000024, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7095245, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce3Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.44786359, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20735.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20736", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20736" }, { "name": "ICSD", "value": "53776" }, { "name": "ICSD", "value": "52845" }, { "name": "ICSD", "value": "620630" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20736" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium - alpha'", "Cerium", "Cerium - HP" ], "chemicalFormula": "Ce", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.77773234374481, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 53.013252704302374, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08869045000000053, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08869045000000053, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.45e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "scalars": "Ce2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.70322422, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20736.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20737", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20737" }, { "name": "ICSD", "value": "420036" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20737" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium sodium europium pentaoxonionbate" ], "chemicalFormula": "EuKNaNbO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.615590192878193, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 278.42791815180493, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8224753456944436, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06790000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666652833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K2Na2Eu2Nb2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.81560929, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20737.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20738", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20738" }, { "name": "ICSD", "value": "24360" }, { "name": "ICSD", "value": "633533" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20738" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Ferdisilicite", "Iron silicide (1/2)" ], "chemicalFormula": "FeSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.941992847500556, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 37.63804066790792, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3837760133333343, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05978971958333279, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.866666666666667e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 333.0, 76.0, 99.0, 0.0, 0.0, 0.0 ], [ 76.0, 333.0, 99.0, 0.0, 0.0, 0.0 ], [ 99.0, 99.0, 452.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 112.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 112.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 118.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.3, -0.6, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, 3.3, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, -0.6, 2.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 183.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 123.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 185.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe1Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.46309017, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20738.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20739", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20739" }, { "name": "ICSD", "value": "90294" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20739" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium platinum germanide (1/1/1)" ], "chemicalFormula": "DyGePt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.140498934743368, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 235.37869426563415, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.137709104999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05039999999999978, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.085e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4Ge4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.75954972, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20739.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2074", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2074" }, { "name": "ICSD", "value": "44900" }, { "name": "ICSD", "value": "642341" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2074" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium antimonide" ], "chemicalFormula": "Li3Sb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3521007083556387, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.63171472825084, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6336345175, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6960999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Li3Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.38543439, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2074.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20740", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20740" }, { "name": "ICSD", "value": "73088" }, { "name": "ICSD", "value": "648621" }, { "name": "ICSD", "value": "604389" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20740" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead tetrathallium telluride", "Thallium lead telluride (4/1/3)" ], "chemicalFormula": "Tl4Te3Pb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.561994838661171, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 545.9624083504242, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3301520225000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11010000000000009, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl8Te6Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.47087644, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20740.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20741", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20741" }, { "name": "ICSD", "value": "55473" }, { "name": "ICSD", "value": "55462" }, { "name": "ICSD", "value": "55463" }, { "name": "ICSD", "value": "105544" }, { "name": "ICSD", "value": "105545" }, { "name": "ICSD", "value": "55466" }, { "name": "ICSD", "value": "55467" }, { "name": "ICSD", "value": "55468" }, { "name": "ICSD", "value": "55469" }, { "name": "ICSD", "value": "77678" }, { "name": "ICSD", "value": "55471" }, { "name": "ICSD", "value": "55472" }, { "name": "ICSD", "value": "55464" }, { "name": "ICSD", "value": "201875" }, { "name": "ICSD", "value": "55470" }, { "name": "ICSD", "value": "55465" }, { "name": "ICSD", "value": "77721" }, { "name": "ICSD", "value": "647357" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20741" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Rhenium(VI) oxide", "Rhenium(VI) oxide - HP" ], "chemicalFormula": "ReO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.141166922054525, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.83938358841786, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.148217822187501, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006568003749999107, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4375e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 612.0, 54.0, 54.0, 0.0, 0.0, 0.0 ], [ 54.0, 612.0, 54.0, 0.0, 0.0, 0.0 ], [ 54.0, 54.0, 612.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 68.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 68.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 68.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 1.7, -0.1, -0.1, 0.0, 0.0, 0.0 ], [ -0.1, 1.7, -0.1, 0.0, 0.0, 0.0 ], [ -0.1, -0.1, 1.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 240.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 240.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 240.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 152.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.82, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Re4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.94417544, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20741.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20742", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20742" }, { "name": "ICSD", "value": "87891" }, { "name": "ICSD", "value": "412767" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20742" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dieuropium(II) hexaselenodiphosphate(IV)", "Dieuropium hexaselenodiphosphate(IV)" ], "chemicalFormula": "EuPSe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.189886886693769, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 537.2939709460369, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9241121487752977, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3691, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.40031877, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu4P4Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -123.22326266, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20742.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20743", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20743" }, { "name": "ICSD", "value": "249793" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20743" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum palladium indide (1/2/1)" ], "chemicalFormula": "LaInPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.587028920209251, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 180.4458348168546, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8139606581249996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2In2Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.49730457, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20743.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20744", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20744" }, { "name": "ICSD", "value": "54546" }, { "name": "ICSD", "value": "59460" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20744" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium nickel zirconium (1/2/1)", "Zirconium nickel indium (1/2/1)" ], "chemicalFormula": "ZrInNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.536057159238268, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 62.91735171795065, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4128457724999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr1In1Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.47614779, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20744.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20745", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20745" }, { "name": "ICSD", "value": "77864" }, { "name": "ICSD", "value": "54313" }, { "name": "ICSD", "value": "648350" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20745" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead - HP", "Lead" ], "chemicalFormula": "Pb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.803593736312342, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 63.694298921062796, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014801160000000202, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014801160000000202, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 58.0, 32.0, 32.0, 0.0, 0.0, 0.0 ], [ 32.0, 58.0, 32.0, 0.0, 0.0, 0.0 ], [ 32.0, 32.0, 56.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 28.9, -10.2, -10.6, 0.0, 0.0, -0.0 ], [ -10.2, 28.9, -10.6, 0.0, 0.0, -0.0 ], [ -10.6, -10.6, 30.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 158.7, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 158.7, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 78.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.61, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.37068442, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20745.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20746", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20746" }, { "name": "ICSD", "value": "410436" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20746" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium gold indium (1/1/2)" ], "chemicalFormula": "YbIn2Au", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.385684233418482, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 191.75045228294607, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5756489325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb2In4Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.09717878, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20746.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20747", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20747" }, { "name": "ICSD", "value": "39861" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20747" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium palladium silicide (1/1/3)" ], "chemicalFormula": "LiSi3Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.077559946077061, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 80.47743124817222, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05164935199999974, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3704867431250012, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.34e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4mm", "name": "Space Group" }, { "scalars": 107, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li1Si3Pd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.09944564, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20747.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20748", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20748" }, { "name": "ICSD", "value": "240335" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20748" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium nickel indium germanide (4/2/1/4)" ], "chemicalFormula": "Dy4In(NiGe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.848894058859914, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 220.0751396304642, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7871261345454541, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Dy4In1Ni2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.82189009, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20748.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2075", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2075" }, { "name": "ICSD", "value": "156336" }, { "name": "ICSD", "value": "98636" }, { "name": "ICSD", "value": "98637" }, { "name": "ICSD", "value": "97566" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2075" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisilicon tetranitride - gamma", "Silicon nitride - gamma", "Trisilicon tetranitride" ], "chemicalFormula": "Si3N4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9460407495213334, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 118.0656229384232, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1654507670742862, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14692404500000222, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3332999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Si6N8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.48828718, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2075.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20750", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20750" }, { "name": "ICSD", "value": "77403" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20750" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin terbium carbide (1/3/1)" ], "chemicalFormula": "Tb3SnC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.650648998260453, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 178.52321000057808, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.44534856625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7144616271111115, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00107988, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb3Sn1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.88821127, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20750.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20751", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20751" }, { "name": "ICSD", "value": "602699" }, { "name": "ICSD", "value": "106963" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20751" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper plutonium silicide (2/1/2)", "Plutonium copper silicide (1/2/2)" ], "chemicalFormula": "Pu(SiCu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.935201241706547, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 79.40356594226154, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.41049795137499956, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.02496876, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pu1Si2Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.43261859, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20751.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20752", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20752" }, { "name": "ICSD", "value": "406894" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20752" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium ruthenium stannide (1/4/6)" ], "chemicalFormula": "Ce(Sn3Ru2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.776469689200605, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 237.76373327829987, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3532243881818173, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00280000000000058, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014128145454545455, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Sn6Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.95059303, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20752.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20753", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20753" }, { "name": "ICSD", "value": "20827" }, { "name": "ICSD", "value": "653742" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20753" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium cobalt carbide (1/1/2)" ], "chemicalFormula": "CeCoC2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.3098793014428685, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 101.34706466494262, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2983547281250001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0055005375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Co2C4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.3894784, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20753.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20754", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20754" }, { "name": "ICSD", "value": "102212" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20754" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium lithium tin (1/1/2)" ], "chemicalFormula": "LiCeSn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.476699955137644, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 197.14948265370086, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.49000117624999984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03550172259328388, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2581023875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li2Ce2Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.65658741, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20754.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20756", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20756" }, { "name": "ICSD", "value": "107617" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20756" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum titanium germanide (1/1/1)" ], "chemicalFormula": "LaTiGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.135919358661068, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 140.4074851211027, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6191573197222233, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07185455, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Ti2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.60825786, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20756.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20757", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20757" }, { "name": "ICSD", "value": "657172" }, { "name": "ICSD", "value": "607972" }, { "name": "ICSD", "value": "607974" }, { "name": "ICSD", "value": "42750" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20757" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium manganese germanide (1/1/1)", "Manganese aluminum germanide (1/1/1)" ], "chemicalFormula": "MnAlGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.706356435112886, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 89.95309252050818, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20254612379310308, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7044708833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 178.0, 97.0, 60.0, 0.0, 0.0, 0.0 ], [ 97.0, 178.0, 60.0, 0.0, 0.0, 0.0 ], [ 60.0, 60.0, 238.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 61.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 61.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 87.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.3, -4.2, -1.0, 0.0, 0.0, 0.0 ], [ -4.2, 8.3, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, -1.0, 4.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn2Al2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.27546295, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20757.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20759", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20759" }, { "name": "ICSD", "value": "66963" }, { "name": "ICSD", "value": "66951" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20759" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium manganese stannide (1/1/1)" ], "chemicalFormula": "SrMnSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.111579246064795, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 169.75018351523372, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2343346721264362, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2179790545402298, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3823754499999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2Mn2Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.11175273, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20759.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2076", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2076" }, { "name": "ICSD", "value": "601542" }, { "name": "ICSD", "value": "109291" }, { "name": "ICSD", "value": "652236" }, { "name": "ICSD", "value": "56013" }, { "name": "ICSD", "value": "652240" }, { "name": "ICSD", "value": "182676" }, { "name": "ICSD", "value": "652247" }, { "name": "ICSD", "value": "652244" }, { "name": "ICSD", "value": "652251" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2076" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium selenide (1/2)", "Zirconium diselenide", "Zirconium selenide" ], "chemicalFormula": "ZrSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.935217319033505, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.82879257172085, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.332728705729167, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33099999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 95.0, 20.0, 2.0, -1.0, -0.0, 0.0 ], [ 20.0, 95.0, 2.0, 1.0, 0.0, 0.0 ], [ 2.0, 2.0, 8.0, 0.0, 0.0, 0.0 ], [ -1.0, 1.0, 0.0, 2.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 2.0, -1.0 ], [ 0.0, 0.0, 0.0, 0.0, -1.0, 37.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.2, -2.3, -2.8, 5.3, -0.0, -0.0 ], [ -2.3, 11.2, -2.8, -5.3, -0.0, -0.0 ], [ -2.8, -2.8, 127.1, 0.0, 0.0, 0.0 ], [ 5.3, -5.3, -0.0, 575.3, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 575.3, 10.7 ], [ -0.0, -0.0, 0.0, -0.0, 10.7, 27.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 24.96, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr1Se2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.52611457, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2076.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20760", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20760" }, { "name": "ICSD", "value": "51949" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20760" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium lanthanum (1/2)" ], "chemicalFormula": "La2In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.604147008649159, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 197.44431355846868, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3702047866666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011745193333333681, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025464566666666664, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La4In2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.36744315, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20760.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20761", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20761" }, { "name": "ICSD", "value": "85860" }, { "name": "ICSD", "value": "106471" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20761" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt germanium lanthanum (1/1/1)", "Lanthanum cobalt germanide (1/1/1)" ], "chemicalFormula": "LaCoGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.213730146189919, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.52374608713174, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6178757574999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13751865, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Co2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.02443261, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20761.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20762", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20762" }, { "name": "ICSD", "value": "54384" }, { "name": "ICSD", "value": "648945" }, { "name": "ICSD", "value": "54332" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20762" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palladium tin uranium (1/1/1)", "Uranium palladium stannide (1/1/1)", "Uranium palladium stannide (1/1/1) - LT" ], "chemicalFormula": "USnPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.287780093896286, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 125.1802019219026, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4262669233333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9807511666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Sn2Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.51088369, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20762.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20763", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20763" }, { "name": "ICSD", "value": "82466" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20763" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium digadolinium trititanate" ], "chemicalFormula": "Na2Gd2Ti3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.249882651215481, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 210.0469078996818, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.35041495132353, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07290826552941176, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7123999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8213052470588235, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2Gd2Ti3O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.80887583, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20763.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20764", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20764" }, { "name": "ICSD", "value": "99666" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20764" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium ytterbium selenide" ], "chemicalFormula": "YbCeSe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.753591558599223, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 270.480137279903, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7452030861562497, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.045183297000000344, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03546766, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb2Ce2Se6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.32692005, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20764.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20765", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20765" }, { "name": "ICSD", "value": "96148" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20765" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium silicide" ], "chemicalFormula": "NpSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.116046805127697, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 134.24312879720924, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07323202687500086, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.265389719062501, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.98875e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.88309181, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20765.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20766", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20766" }, { "name": "ICSD", "value": "99673" }, { "name": "ICSD", "value": "173219" }, { "name": "ICSD", "value": "165006" }, { "name": "ICSD", "value": "106377" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20766" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium copper germanium (1/1/1)", "Cerium copper(I) germanide", "Cerium copper germanide" ], "chemicalFormula": "CeCuGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.41816579950071, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.69910227162161, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5798146949999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33163175, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Cu2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.8026104, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20766.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20767", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20767" }, { "name": "ICSD", "value": "69548" }, { "name": "ICSD", "value": "16908" }, { "name": "ICSD", "value": "93911" }, { "name": "ICSD", "value": "93912" }, { "name": "ICSD", "value": "633305" }, { "name": "ICSD", "value": "56378" }, { "name": "ICSD", "value": "79675" }, { "name": "ICSD", "value": "633308" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20767" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Berthierite", "Iron diantimony sulfide", "Iron diantimony tetrasulfide", "Berthierite 1O" ], "chemicalFormula": "Fe(SbS2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.568799592382075, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 621.6844855936439, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5724584858928574, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14478151523809402, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5662929357142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe4Sb8S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.29828742, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20767.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20768", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20768" }, { "name": "ICSD", "value": "90397" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20768" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron zinc antimonide" ], "chemicalFormula": "ZnFeSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.707139752533093, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.1648720970054, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4509543633333332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4714317506410257, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8546776333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zn1Fe1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.50466316, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20768.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2077", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2077" }, { "name": "ICSD", "value": "108424" }, { "name": "ICSD", "value": "103151" }, { "name": "ICSD", "value": "629907" }, { "name": "ICSD", "value": "161748" }, { "name": "ICSD", "value": "629912" }, { "name": "ICSD", "value": "103129" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2077" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium dysprosium (1/1)", "Dysprosium magnesium (1/1)" ], "chemicalFormula": "DyMg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.711703163565227, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.30901506159173, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08774803249999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03370000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.45e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1Mg1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.36826178, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2077.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20771", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20771" }, { "name": "ICSD", "value": "59650" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20771" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium zinc germanide (1/2/2)" ], "chemicalFormula": "Eu(ZnGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.03320561661153, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 101.06538189673445, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37926765300000015, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019205723000000674, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.40755542, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1Zn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.99774097, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20771.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20773", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20773" }, { "name": "ICSD", "value": "44048" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20773" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium arsenide (1/1) - HP" ], "chemicalFormula": "PuAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.082670322868543, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 43.82985841674987, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8166259759374999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19726252000000066, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4931319, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.62309366, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20773.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20774", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20774" }, { "name": "ICSD", "value": "408968" }, { "name": "ICSD", "value": "151169" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20774" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium copper stannide", "Neodymium copper tin (1/1/1)" ], "chemicalFormula": "NdCuSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.680961195867852, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 141.1705183253176, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.588602363333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2Cu2Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.28189149, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20774.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20775", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20775" }, { "name": "ICSD", "value": "200015" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20775" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium dysprosium sulfide" ], "chemicalFormula": "CeDyS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.888519569029333, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 449.85241526986744, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4513122724375007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.186795875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Dy4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.75716084, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20775.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20776", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20776" }, { "name": "ICSD", "value": "623651" }, { "name": "ICSD", "value": "623654" }, { "name": "ICSD", "value": "623656" }, { "name": "ICSD", "value": "656525" }, { "name": "ICSD", "value": "658992" }, { "name": "ICSD", "value": "55804" }, { "name": "ICSD", "value": "52991" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20776" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(IV) dicobalt germanide", "Cobalt germanium uranium (2/2/1)", "Cobalt uranium germanide (2/1/2)" ], "chemicalFormula": "U(CoGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.644006252042729, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 78.18682854814529, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30429832299999904, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32620446, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Co2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.28146345, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20776.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20777", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20777" }, { "name": "ICSD", "value": "76520" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20777" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium cobalt germanide (1/1/1)" ], "chemicalFormula": "SmCoGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.529137737473517, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 219.55843970603308, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6005260850000008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm4Co4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.00999482, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20777.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20778", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20778" }, { "name": "ICSD", "value": "39121" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20778" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Didysprosium germanium diberyllate" ], "chemicalFormula": "Dy2Be2GeO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.547063731775418, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 267.66204676783775, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3079858828125004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4623, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-42_1m", "name": "Space Group" }, { "scalars": 113, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Dy4Be4Ge2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -181.21756602, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20778.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20779", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20779" }, { "name": "ICSD", "value": "36018" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20779" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium lithium antimonide (1/2/2)" ], "chemicalFormula": "Li2CeSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.576140550556468, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 236.7566257748666, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6830189799999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.090809698666666, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2234997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4Ce2Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.84353556, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20779.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2078", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2078" }, { "name": "ICSD", "value": "103128" }, { "name": "ICSD", "value": "600100" }, { "name": "ICSD", "value": "629381" }, { "name": "ICSD", "value": "629389" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2078" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper titanium (1/1)" ], "chemicalFormula": "TiCu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.440934134736667, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.446829585670606, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13841105583333313, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 178.0, 103.0, 107.0, 0.0, 0.0, 0.0 ], [ 103.0, 178.0, 107.0, 0.0, 0.0, 0.0 ], [ 107.0, 107.0, 186.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 85.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 85.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 89.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.8, -3.5, -3.6, 0.0, 0.0, 0.0 ], [ -3.5, 9.8, -3.6, 0.0, 0.0, 0.0 ], [ -3.6, -3.6, 9.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.87, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.54754593, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2078.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20780", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20780" }, { "name": "ICSD", "value": "643748" }, { "name": "ICSD", "value": "54277" }, { "name": "ICSD", "value": "240180" }, { "name": "ICSD", "value": "240181" }, { "name": "ICSD", "value": "240182" }, { "name": "ICSD", "value": "240183" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20780" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese terbium tin (6/1/6)", "Terbium manganese tin (1/6/6)", "Manganese tin terbium (6/6/1)" ], "chemicalFormula": "Tb(MnSn)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.575361913608715, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.52636716271053, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1338712942263483, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0036787461538461, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb1Mn6Sn6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.38045866, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20780.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20781", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20781" }, { "name": "ICSD", "value": "28644" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20781" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium trinitromercurate" ], "chemicalFormula": "RbHg(NO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1003360361733576, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 227.13405009316062, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1685493095127277, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8903801688492949, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36363645454545457, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm3", "name": "Space Group" }, { "scalars": 200, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb1Hg1N3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.3799397, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20781.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20782", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20782" }, { "name": "ICSD", "value": "59112" }, { "name": "ICSD", "value": "658016" }, { "name": "ICSD", "value": "162674" }, { "name": "ICSD", "value": "639906" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20782" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Lithium indium telluride", "Indium lithium telluride" ], "chemicalFormula": "LiInTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.586736809369711, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 272.94135989775924, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.63612225375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3847, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.75e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42d", "name": "Space Group" }, { "scalars": 122, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.02587, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.02587, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.01156 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012182, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Li2In2Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.91947509, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20782.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20784", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20784" }, { "name": "ICSD", "value": "74693" }, { "name": "ICSD", "value": "83037" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20784" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead tantalum sulfide (0.333/1/2)", "Lead tantalum sulfide (0.3/1/2)" ], "chemicalFormula": "Ta3PbS6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.081240656172834, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 441.99817960303665, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4472242459374995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta6Pb2S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -149.03840373, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20784.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20785", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20785" }, { "name": "ICSD", "value": "632074" }, { "name": "ICSD", "value": "632076" }, { "name": "ICSD", "value": "166192" }, { "name": "ICSD", "value": "81746" }, { "name": "ICSD", "value": "106873" }, { "name": "ICSD", "value": "53467" }, { "name": "ICSD", "value": "53468" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20785" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron neodymium germanide (1/2/2)", "Iron neodymium germanide (2/1/2)", "Iron germanium neodymium (2/2/1)", "Neodymium iron germanide (1/2/2)" ], "chemicalFormula": "Nd(FeGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.603053232442403, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 87.62639445025074, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.43495455499999947, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9316649, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd1Fe2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.10908436, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20785.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20786", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20786" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20786" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Dy3In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.806928201215406, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 113.56655339609203, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2747591199999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01340875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy3In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.61811121, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20786.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20787", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20787" }, { "name": "ICSD", "value": "391329" }, { "name": "ICSD", "value": "613890" }, { "name": "ICSD", "value": "391331" }, { "name": "ICSD", "value": "30449" }, { "name": "ICSD", "value": "33577" }, { "name": "ICSD", "value": "613895" }, { "name": "ICSD", "value": "603820" }, { "name": "ICSD", "value": "653902" }, { "name": "ICSD", "value": "613905" }, { "name": "ICSD", "value": "613875" }, { "name": "ICSD", "value": "613908" }, { "name": "ICSD", "value": "613879" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20787" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron boride (1/1)", "Iron(III) boride" ], "chemicalFormula": "FeB", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.945187565619616, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 63.74767061214783, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3729817270833342, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.57531995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 514.0, 196.0, 215.0, 0.0, 0.0, 0.0 ], [ 196.0, 391.0, 250.0, 0.0, 0.0, 0.0 ], [ 215.0, 250.0, 434.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 194.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 206.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 119.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.6, -0.8, -0.8, 0.0, 0.0, 0.0 ], [ -0.8, 4.3, -2.1, 0.0, 0.0, 0.0 ], [ -0.8, -2.1, 3.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 294.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 293.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 296.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 149.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe4B4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.54207679, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20787.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20789", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20789" }, { "name": "ICSD", "value": "412918" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20789" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium rhodium indium" ], "chemicalFormula": "SmInRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.128997127161387, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 200.86006252845374, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7356265077777783, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm3In3Rh3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.98739194, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20789.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2079", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2079" }, { "name": "ICSD", "value": "654296" }, { "name": "ICSD", "value": "65184" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2079" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium phosphide (2/3)", "Rubidium cyclo-phosphide (4/6)" ], "chemicalFormula": "Rb2P3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6439833577249576, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 331.42767521340687, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4421728598571427, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7643999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fmmm", "name": "Space Group" }, { "scalars": 69, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rb4P6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.71426827, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2079.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20790", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20790" }, { "name": "ICSD", "value": "1699" }, { "name": "ICSD", "value": "23612" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20790" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Indium tetrathiophosphate(V)" ], "chemicalFormula": "InPS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9474288395730204, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 154.39681225198063, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8126559790575397, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3061, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4833333333333332e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 0.14286, 0.71429 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.02632, -0.005765, 0.0 ], [ 0.0, 0.0, 0.0, 0.005765, 0.02632, 0.0 ], [ -0.16604, 0.16604, 0.0, 0.0, 0.0, -0.14206 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.068301, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "In1P1S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.86035414, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20790.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20791", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20791" }, { "name": "ICSD", "value": "44009" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20791" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese vanadium arsenide (1/1/1)" ], "chemicalFormula": "MnVAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.895855823039893, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0747144192802, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.253464580459769, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09931879375000019, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0619379833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 116.0, 126.0, 66.0, 0.0, 0.0, 0.0 ], [ 126.0, 116.0, 66.0, 0.0, 0.0, 0.0 ], [ 66.0, 66.0, 214.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 53.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -51.3, 56.2, -1.5, 0.0, 0.0, 0.0 ], [ 56.2, -51.3, -1.5, 0.0, 0.0, 0.0 ], [ -1.5, -1.5, 5.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 120.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 120.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -3.42, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn2V2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.31113217, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20791.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20792", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20792" }, { "name": "ICSD", "value": "418202" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20792" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium palladium indide (2/2/1)" ], "chemicalFormula": "Ca2InPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.74423737825628, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 235.78100100531083, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7372233170000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.39e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4In2Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.50110839, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20792.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20793", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20793" }, { "name": "ICSD", "value": "602041" }, { "name": "ICSD", "value": "100706" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20793" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron(II) gallium(III) sulfide (1/2/4)", "Iron digallium tetrasulfide - alpha" ], "chemicalFormula": "Ga2FeS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7340232386003387, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 143.88475756510314, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9040970737499998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09623570285714234, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3544999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5738188857142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 99.0, 28.0, 3.0, 1.0, -0.0, -0.0 ], [ 28.0, 99.0, 3.0, -1.0, 0.0, -0.0 ], [ 3.0, 3.0, 9.0, 0.0, 0.0, -0.0 ], [ 1.0, -1.0, 0.0, 2.0, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, -0.0, 2.0, 1.0 ], [ -0.0, -0.0, -0.0, 0.0, 1.0, 35.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.2, -3.2, -2.5, -8.9, 0.0, 0.0 ], [ -3.2, 11.2, -2.5, 8.9, -0.0, 0.0 ], [ -2.5, -2.5, 109.8, -0.0, 0.0, -0.0 ], [ -8.9, 8.9, 0.0, 457.8, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, 457.8, -17.8 ], [ 0.0, 0.0, -0.0, -0.0, -17.8, 28.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 19.6, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ga2Fe1S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.70904176, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20793.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20796", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20796" }, { "name": "ICSD", "value": "77040" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20796" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Platinum indium carbide (3/1/1)" ], "chemicalFormula": "InPt3C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.310235808436463, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 77.23184228105495, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23928420025000036, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5347367642499989, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0036599, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In1Pt3C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.91514496, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20796.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20797", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20797" }, { "name": "ICSD", "value": "660173" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20797" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium ytterbium sulfide" ], "chemicalFormula": "Yb(NdS2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.920391939476864, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 398.0818191028862, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.235780203035715, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2630839192857124, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7644000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C222_1", "name": "Space Group" }, { "scalars": 20, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb2Nd4S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.14060223, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20797.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20799", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20799" }, { "name": "ICSD", "value": "69099" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20799" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium catena-dicarbidorhenate(II)" ], "chemicalFormula": "Er2ReC2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.16467435632755, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 324.08382740226364, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4483590284999991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6269999999999998e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er8Re4C8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.10205168, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20799.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-208", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-208" }, { "name": "ICSD", "value": "636693" }, { "name": "ICSD", "value": "52126" }, { "name": "ICSD", "value": "76622" }, { "name": "ICSD", "value": "659789" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-208" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iridium germanide (1/1)", "Iridium germanide" ], "chemicalFormula": "GeIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.69347406874921, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.47152002222904, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31015356749999956, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ge4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.43843732, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-208.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2080", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2080" }, { "name": "ICSD", "value": "58737" }, { "name": "ICSD", "value": "616423" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2080" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Beryllium strontium (13/1)" ], "chemicalFormula": "SrBe13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4240436783297774, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 280.55801961133, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.05987264071428555, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.571428571428571e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3c", "name": "Space Group" }, { "scalars": 226, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr2Be26", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.01393994, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2080.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20800", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20800" }, { "name": "ICSD", "value": "410968" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20800" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium indium (1/2)" ], "chemicalFormula": "ZrIn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.830349071980141, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 272.17203897007124, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2909967783333336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 130.0, 65.0, 55.0, 0.0, -0.0, 0.0 ], [ 65.0, 130.0, 55.0, 0.0, -0.0, 0.0 ], [ 55.0, 55.0, 139.0, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 47.0, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, 47.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 57.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.0, -4.4, -2.6, 0.0, 0.0, 0.0 ], [ -4.4, 11.0, -2.6, 0.0, -0.0, 0.0 ], [ -2.6, -2.6, 9.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 21.4, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 21.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4In8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.46018138, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20800.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20801", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20801" }, { "name": "ICSD", "value": "106803" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20801" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium lithium palladium (2/1/1)" ], "chemicalFormula": "LiIn2Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.783500999526486, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.17528041955498, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46453257999999975, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li1In2Pd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.38284863, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20801.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20802", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20802" }, { "name": "ICSD", "value": "602107" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20802" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium osmium phosphide (1/2/2)" ], "chemicalFormula": "Eu(POs)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.982318686350338, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 89.86964204223794, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6840991102380954, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.37526258, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1P2Os2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.97728208, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20802.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20803", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20803" }, { "name": "ICSD", "value": "9801" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20803" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(VI) arsenide antimonide" ], "chemicalFormula": "USbAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.064456783524209, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 143.44613658721335, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4962389516666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010475058749999988, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5988997166666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Sb2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.13091057, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20803.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20804", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20804" }, { "name": "ICSD", "value": "249220" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20804" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium gold indide (1/4/2)" ], "chemicalFormula": "Rb(InAu2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.572111486575913, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 346.48229773625303, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2660729885714283, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.514285714285715e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2In4Au8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.73579398, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20804.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20805", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20805" }, { "name": "ICSD", "value": "108992" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20805" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead palladium fluoride" ], "chemicalFormula": "PdPbF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.589281853254139, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 196.36997858463627, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1099189307933335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0993999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009236816666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pd2Pb2F8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.42918968, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20805.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20806", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20806" }, { "name": "ICSD", "value": "106854" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20806" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium copper germanide (1/2/2)" ], "chemicalFormula": "Gd(CuGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.206909947537234, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.92724263800939, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5258395109999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006199999999999761, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.39462642, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Cu2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.17197991, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20806.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20808", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20808" }, { "name": "ICSD", "value": "77225" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20808" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead neodymium carbide (1/3/1)" ], "chemicalFormula": "Nd3PbC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.301575553023855, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 204.19708321629753, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5623233052499998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7171086586666666, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013399999999999856, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00872318, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd3Pb1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.41428305, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20808.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20809", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20809" }, { "name": "ICSD", "value": "250246" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20809" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper(I) indium tetrachromium selenide" ], "chemicalFormula": "Cr4InCuSe8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.514528251580103, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 306.549482342207, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5125060227678568, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8544998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cr4In1Cu1Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.46567569, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20809.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2081", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2081" }, { "name": "ICSD", "value": "69027" }, { "name": "ICSD", "value": "70061" }, { "name": "ICSD", "value": "90895" }, { "name": "ICSD", "value": "90896" }, { "name": "ICSD", "value": "90897" }, { "name": "ICSD", "value": "90898" }, { "name": "ICSD", "value": "90899" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2081" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium telluride - LT", "Thallium telluride", "Thallium telluride (1/1)" ], "chemicalFormula": "TlTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.080047178761973, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 545.8098732106515, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23784136437500036, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tl8Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.87844943, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2081.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20811", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20811" }, { "name": "ICSD", "value": "50081" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20811" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium cobalt silicide (1/1/1)" ], "chemicalFormula": "UCoSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.875914176127592, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 198.5135927111612, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.39968130333333346, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07343847083333266, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0009904249999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Co4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.11527704, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20811.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20812", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20812" }, { "name": "ICSD", "value": "157516" }, { "name": "ICSD", "value": "41501" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20812" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium nitride - NaCl-type, HP", "Indium nitride - HP" ], "chemicalFormula": "InN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.19218630981647, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 26.11249552269291, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1043629938099997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20957364750000007, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.001306, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.46530889, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20812.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20814", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20814" }, { "name": "ICSD", "value": "42475" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20814" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium boride carbide (1/2/2)" ], "chemicalFormula": "Dy(BC)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.659428757407861, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.80176121406717, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3031732901666658, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1455443720000007, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mmc", "name": "Space Group" }, { "scalars": 131, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy2B4C4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.84607496, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20814.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20815", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20815" }, { "name": "ICSD", "value": "152949" }, { "name": "ICSD", "value": "152950" }, { "name": "ICSD", "value": "152951" }, { "name": "ICSD", "value": "152952" }, { "name": "ICSD", "value": "152953" }, { "name": "ICSD", "value": "152954" }, { "name": "ICSD", "value": "152955" }, { "name": "ICSD", "value": "152956" }, { "name": "ICSD", "value": "152957" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20815" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead tin fluoride - alpha" ], "chemicalFormula": "SnPbF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.309453894996768, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 211.5481316296252, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.61595801496, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.031171370416666733, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3453999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn2Pb2F8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.17531485, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20815.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20816", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20816" }, { "name": "ICSD", "value": "95801" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20816" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium aluminium germanide (2/1/2)" ], "chemicalFormula": "Gd2AlGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.315130689576968, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 220.9903047235611, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.730908903999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.92669493, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd4Al2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.69472834, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20816.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20817", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20817" }, { "name": "ICSD", "value": "2595" }, { "name": "ICSD", "value": "822" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20817" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Platinum germanium selenide (1/1/1)" ], "chemicalFormula": "GePtSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.079722598333092, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 228.4516343269867, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5562463286979161, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6596000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pca2_1", "name": "Space Group" }, { "scalars": 29, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 240.0, 65.0, 62.0, 0.0, 0.0, 0.0 ], [ 65.0, 232.0, 58.0, 0.0, 0.0, 0.0 ], [ 62.0, 58.0, 245.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 53.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 55.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 53.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.7, -1.1, -0.9, 0.0, 0.0, 0.0 ], [ -1.1, 4.8, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, -0.9, 4.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 1.0, 0.75 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.09252, 0.0 ], [ 0.0, 0.0, 0.0, -0.24014, 0.0, 0.0 ], [ 0.32445, -0.25993, -0.03264, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.199077, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Ge4Pt4Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.34331133, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20817.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20819", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20819" }, { "name": "ICSD", "value": "630641" }, { "name": "ICSD", "value": "151860" }, { "name": "ICSD", "value": "151861" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20819" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium germanium palladium (1/1/2)", "Erbium palladium germanide (1/2/1)" ], "chemicalFormula": "ErGePd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.251573238908891, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 293.33672521648384, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9195181937500001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Ge4Pd8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.86379832, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20819.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2082", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2082" }, { "name": "ICSD", "value": "640920" }, { "name": "ICSD", "value": "640898" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2082" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iridium platinum (2/1)", "Iridium phosphide (2/1)" ], "chemicalFormula": "PIr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.750401902243693, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 43.79575589040942, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.39533387269841214, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3333333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "P1Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.32429503, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2082.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20820", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20820" }, { "name": "ICSD", "value": "62698" }, { "name": "ICSD", "value": "174004" }, { "name": "ICSD", "value": "56086" }, { "name": "ICSD", "value": "52350" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20820" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead dinitrate(V)", "Lead nitrate" ], "chemicalFormula": "Pb(NO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.309476379327571, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 510.4905705527435, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1684488394177786, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb4N8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -222.08221925, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20820.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20821", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20821" }, { "name": "ICSD", "value": "106744" }, { "name": "ICSD", "value": "103777" }, { "name": "ICSD", "value": "603094" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20821" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium neptunium (3/1)" ], "chemicalFormula": "NpGa3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.54414692875195, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 77.62673766177352, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18703486968750038, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.97112505, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np1Ga3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.78249842, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20821.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20822", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20822" }, { "name": "ICSD", "value": "57424" }, { "name": "ICSD", "value": "54275" }, { "name": "ICSD", "value": "54276" }, { "name": "ICSD", "value": "658262" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20822" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium manganese silicide (1/1/1)", "Manganese silicon terbium (1/1/1)" ], "chemicalFormula": "TbMnSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.240428009219341, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 110.97839976555763, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5679620426819909, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6242993666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb2Mn2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.83048226, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20822.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20824", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20824" }, { "name": "ICSD", "value": "74165" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20824" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium(III) calcium distrontium dicopper oxide" ], "chemicalFormula": "Sr2CaTlCu2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.222852098305122, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 175.79478412776544, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0576428737500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016861915576927622, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5384615384615385e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Sr2Ca1Tl1Cu2O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.31296946, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20824.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20826", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20826" }, { "name": "ICSD", "value": "660104" }, { "name": "ICSD", "value": "43273" }, { "name": "ICSD", "value": "44993" }, { "name": "ICSD", "value": "93966" }, { "name": "ICSD", "value": "42591" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20826" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper telluride", "Vulcanite" ], "chemicalFormula": "CuTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.8960823606912, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.05382302355571, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.06309114500000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 76.0, 7.0, 16.0, 0.0, 0.0, 0.0 ], [ 7.0, 9.0, 2.0, 0.0, 0.0, 0.0 ], [ 16.0, 2.0, 53.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 2.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 19.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 4.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 14.9, -9.3, -4.1, 0.0, 0.0, 0.0 ], [ -9.3, 114.3, -2.4, 0.0, 0.0, 0.0 ], [ -4.1, -2.4, 20.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 458.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 51.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 267.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 9.05, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cu2Te2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.73481954, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20826.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20828", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20828" }, { "name": "ICSD", "value": "105603" }, { "name": "ICSD", "value": "648399" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20828" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead platinum (1/3)" ], "chemicalFormula": "Pt3Pb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 18.651245705448154, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.5527882590657, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09498610499999938, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.16e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 218.0, 149.0, 149.0, -0.0, -0.0, -0.0 ], [ 149.0, 218.0, 149.0, -0.0, -0.0, -0.0 ], [ 149.0, 149.0, 218.0, -0.0, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, 55.0, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, 55.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, -0.0, 55.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.2, -4.1, -4.1, -0.0, 0.0, 0.0 ], [ -4.1, 10.2, -4.1, 0.0, -0.0, 0.0 ], [ -4.1, -4.1, 10.2, 0.0, 0.0, -0.0 ], [ -0.0, 0.0, 0.0, 18.3, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 18.3, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 18.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 172.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 172.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 172.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pt3Pb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.24461748, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20828.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2083", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2083" }, { "name": "ICSD", "value": "150761" }, { "name": "ICSD", "value": "641054" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2083" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iridium tin (1/2)", "Iridium stannide (1/2)" ], "chemicalFormula": "Sn2Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.685759272662798, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 66.76446120462685, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.28526757666666686, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 164.0, 83.0, 83.0, 0.0, 0.0, 0.0 ], [ 83.0, 164.0, 83.0, 0.0, 0.0, 0.0 ], [ 83.0, 83.0, 164.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 33.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 33.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 33.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.3, -3.1, -3.1, 0.0, 0.0, 0.0 ], [ -3.1, 9.3, -3.1, 0.0, 0.0, 0.0 ], [ -3.1, -3.1, 9.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 30.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 30.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 30.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sn2Ir1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.74148958, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2083.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20830", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20830" }, { "name": "ICSD", "value": "17007" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20830" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium selenide - beta" ], "chemicalFormula": "In2Se3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.081298903865556, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.38528191351045, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.004237507156249975, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5296803643333332, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008688020000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In2Se3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.93281115, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20830.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20831", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20831" }, { "name": "ICSD", "value": "601400" }, { "name": "ICSD", "value": "636372" }, { "name": "ICSD", "value": "636381" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20831" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium antimonide (4/3)" ], "chemicalFormula": "Gd4Sb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.183164153612351, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 403.52132925087415, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0636632585714278, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.306456078571428, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd8Sb6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -152.43458506, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20831.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20832", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20832" }, { "name": "ICSD", "value": "25650" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20832" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Zinc diindium telluride" ], "chemicalFormula": "Zn(InTe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.4391622092675105, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 245.89683480040247, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3828155814285716, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8291, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3714285714285715e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 36.0, 19.0, 17.0, 0.0, -0.0, -0.0 ], [ 19.0, 36.0, 17.0, -0.0, -0.0, 0.0 ], [ 17.0, 17.0, 36.0, -0.0, -0.0, 0.0 ], [ 0.0, -0.0, -0.0, 19.0, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, 19.0, 0.0 ], [ -0.0, 0.0, -0.0, -0.0, 0.0, 22.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 41.8, -16.5, -11.7, 0.0, 0.0, 0.6 ], [ -16.5, 41.8, -11.7, -0.0, -0.0, -0.6 ], [ -11.7, -11.7, 38.5, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 53.7, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, -0.0, 53.7, 0.0 ], [ 0.6, -0.6, 0.0, 0.0, 0.0, 46.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.74, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 0.5, 0.75 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.089285, -0.051705, 0.0 ], [ 0.0, 0.0, 0.0, 0.051705, -0.089285, 0.0 ], [ -0.036775, 0.036775, 0.0, 0.0, 0.0, -0.08643 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.061121, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Zn1In2Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.96466249, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20832.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20834", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20834" }, { "name": "ICSD", "value": "415491" }, { "name": "ICSD", "value": "106421" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20834" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium platinum tin (1/1/1)", "Cerium platinum stannide - normal-pressure" ], "chemicalFormula": "CeSnPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.829601916298563, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 278.3981267110983, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.991789134166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.165550475, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Sn4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.92031449, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20834.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20835", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20835" }, { "name": "ICSD", "value": "415903" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20835" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium iridium stannide" ], "chemicalFormula": "CeSnIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.30022432954905, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 198.8388286910651, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8471190077777777, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09148718888888889, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce3Sn3Ir3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.07334301, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20835.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20836", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20836" }, { "name": "ICSD", "value": "611004" }, { "name": "ICSD", "value": "107956" }, { "name": "ICSD", "value": "66117" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20836" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium(II) dinickel arsenide", "Neodymium nickel arsenide (1/2/2)" ], "chemicalFormula": "Nd(NiAs)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.140161385859747, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 167.87511660115496, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8289483840000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2879999999999999e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2Ni4As4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.56383257, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20836.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20837", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20837" }, { "name": "ICSD", "value": "53609" }, { "name": "ICSD", "value": "635755" }, { "name": "ICSD", "value": "635751" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20837" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium manganese germanide (1/2/2)" ], "chemicalFormula": "Gd(MnGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.955799865867622, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.07762578850972, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.47768975955172266, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0035999999999996035, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5940506400000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.05230675, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20837.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20838", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20838" }, { "name": "ICSD", "value": "410892" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20838" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium iridium indium (1/1/4)" ], "chemicalFormula": "CaIn4Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.006793141021994, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 286.84990351396226, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35068279083333326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmma", "name": "Space Group" }, { "scalars": 51, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2In8Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.71120721, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20838.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20839", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20839" }, { "name": "ICSD", "value": "76403" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20839" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel nitride (4/1)" ], "chemicalFormula": "Ni4N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.469895656489014, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.52417758426138, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.964479357524, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0161923680000005, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.004461, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ni4N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.23862016, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20839.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2084", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2084" }, { "name": "ICSD", "value": "157955" }, { "name": "ICSD", "value": "157956" }, { "name": "ICSD", "value": "62055" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2084" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iridium silicide (3/5)" ], "chemicalFormula": "Si5Ir3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.869154277843988, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 965.2188831097504, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6188244126562497, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9666999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Si40Ir24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -469.41676577, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2084.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20840", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20840" }, { "name": "ICSD", "value": "102531" }, { "name": "ICSD", "value": "102532" }, { "name": "ICSD", "value": "624165" }, { "name": "ICSD", "value": "624166" }, { "name": "ICSD", "value": "624169" }, { "name": "ICSD", "value": "624171" }, { "name": "ICSD", "value": "624172" }, { "name": "ICSD", "value": "624173" }, { "name": "ICSD", "value": "624177" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20840" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt manganese tin (2/1/1)" ], "chemicalFormula": "MnCo2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.005008980034336, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 53.755755982486406, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10441762034482682, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2583979, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 233.0, 137.0, 137.0, 0.0, 0.0, 0.0 ], [ 137.0, 233.0, 137.0, 0.0, 0.0, 0.0 ], [ 137.0, 137.0, 233.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 109.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 109.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 109.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.7, -2.8, -2.8, 0.0, 0.0, 0.0 ], [ -2.8, 7.7, -2.8, 0.0, 0.0, 0.0 ], [ -2.8, -2.8, 7.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 169.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 169.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 169.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.87, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn1Co2Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.80672719, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20840.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20841", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20841" }, { "name": "ICSD", "value": "74029" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20841" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium calcium iridate(VI)" ], "chemicalFormula": "Ba2CaIrO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.598057735311617, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 151.74379250723962, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5492668997500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2803761, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Ca1Ir1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.61094841, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20841.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20842", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20842" }, { "name": "ICSD", "value": "80016" }, { "name": "ICSD", "value": "80014" }, { "name": "ICSD", "value": "80015" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20842" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium manganese germanide (1/1/1)" ], "chemicalFormula": "NdMnGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.278156639880496, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.03353941496997, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4592688787931027, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10702049287356363, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62405885, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.85332773, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20842.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20843", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20843" }, { "name": "ICSD", "value": "391432" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20843" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium palladium indium (2/2/1)" ], "chemicalFormula": "Sr2InPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.323540788147067, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 264.1183888173369, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6779488540000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4In2Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.6493904, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20843.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20844", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20844" }, { "name": "ICSD", "value": "162825" }, { "name": "ICSD", "value": "162826" }, { "name": "ICSD", "value": "604589" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20844" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium copper stannide (3/4/4)" ], "chemicalFormula": "Dy3(CuSn)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.831432021920019, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 228.73815314624616, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5094664372727267, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy3Cu4Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.83515397, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20844.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20845", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20845" }, { "name": "ICSD", "value": "162368" }, { "name": "ICSD", "value": "82960" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20845" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Didysprosium distanate", "Didysprosium distannate" ], "chemicalFormula": "Dy2Sn2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.744590015667308, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 289.20670624831183, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0492057603409095, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7123, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4Sn4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.78280203, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20845.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20846", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20846" }, { "name": "ICSD", "value": "410840" }, { "name": "ICSD", "value": "410839" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20846" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium iridium indium (1/1/2)" ], "chemicalFormula": "CaIn2Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.32428231135419, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 737.1728883055308, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4529678837499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca8In16Ir8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.96202412, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20846.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20847", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20847" }, { "name": "ICSD", "value": "169008" }, { "name": "ICSD", "value": "652785" }, { "name": "ICSD", "value": "109292" }, { "name": "ICSD", "value": "652783" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20847" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tin titanium (3/5)", "Titanium stannide (5/3)" ], "chemicalFormula": "Ti5Sn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.425213980000324, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 307.7851762357073, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34607784979166745, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.28625e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 184.0, 108.0, 44.0, 0.0, 0.0, 0.0 ], [ 108.0, 184.0, 44.0, 0.0, 0.0, 0.0 ], [ 44.0, 44.0, 204.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 45.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 45.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 38.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.4, -4.8, -0.8, 0.0, 0.0, -0.0 ], [ -4.8, 8.4, -0.8, 0.0, 0.0, -0.0 ], [ -0.8, -0.8, 5.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.2, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 22.2, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 26.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.52, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti10Sn6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.57602321, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20847.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20848", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20848" }, { "name": "ICSD", "value": "59561" }, { "name": "ICSD", "value": "640669" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20848" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium thulium (1/1)" ], "chemicalFormula": "TmIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.133219733237922, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 51.589866704950225, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4258445725000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm1In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.05321314, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20848.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20849", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20849" }, { "name": "ICSD", "value": "42600" }, { "name": "ICSD", "value": "648357" }, { "name": "ICSD", "value": "648358" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20849" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead palladium (1/3)", "Zvyagintsevite" ], "chemicalFormula": "Pd3Pb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.497627593797285, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.94986158681341, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30894702499999926, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 174.0, 110.0, 110.0, 0.0, 0.0, 0.0 ], [ 110.0, 174.0, 110.0, 0.0, 0.0, 0.0 ], [ 110.0, 110.0, 174.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 57.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 57.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 57.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.4, -4.4, -4.4, 0.0, 0.0, 0.0 ], [ -4.4, 11.4, -4.4, 0.0, 0.0, 0.0 ], [ -4.4, -4.4, 11.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pd3Pb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.45414352, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20849.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2085", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2085" }, { "name": "ICSD", "value": "624737" }, { "name": "ICSD", "value": "624711" }, { "name": "ICSD", "value": "624713" }, { "name": "ICSD", "value": "624752" }, { "name": "ICSD", "value": "102611" }, { "name": "ICSD", "value": "102612" }, { "name": "ICSD", "value": "102613" }, { "name": "ICSD", "value": "624726" }, { "name": "ICSD", "value": "108315" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2085" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt praseodymium (2/1)", "Praseodymium cobalt (1/2)" ], "chemicalFormula": "PrCo2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.662697790999767, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 99.20797782207255, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014741751666665692, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.030366637261904472, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5628657666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr2Co4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.90865559, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2085.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20855", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20855" }, { "name": "ICSD", "value": "79928" }, { "name": "ICSD", "value": "631585" }, { "name": "ICSD", "value": "55663" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20855" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium ruthenium antimonide (1/4/12)" ], "chemicalFormula": "Eu(Sb3Ru)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.048355110299036, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 416.22311564477906, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3218829132352944, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37827217647058825, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1Sb12Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.34296936, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20855.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20856", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20856" }, { "name": "ICSD", "value": "631244" }, { "name": "ICSD", "value": "79925" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20856" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Europium iron phosphide (1/4/12)" ], "chemicalFormula": "Eu(FeP3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.207253728314853, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.2198051898557, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5636447507142857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3318050941176471, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 308.0, 73.0, 73.0, 0.0, 0.0, 0.0 ], [ 73.0, 308.0, 73.0, 0.0, 0.0, 0.0 ], [ 73.0, 73.0, 308.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 109.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 109.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 109.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.6, -0.7, -0.7, 0.0, -0.0, -0.0 ], [ -0.7, 3.6, -0.7, -0.0, 0.0, -0.0 ], [ -0.7, -0.7, 3.6, -0.0, -0.0, 0.0 ], [ 0.0, -0.0, -0.0, 9.2, -0.0, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, 9.2, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, -0.0, 9.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 151.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 151.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 151.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Eu1Fe4P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.5998298, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20856.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20857", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20857" }, { "name": "ICSD", "value": "30450" }, { "name": "ICSD", "value": "612883" }, { "name": "ICSD", "value": "612863" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20857" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt boride (1/1)" ], "chemicalFormula": "CoB", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.456589066603513, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 62.12650276251125, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4015545808333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 515.0, 216.0, 218.0, 0.0, 0.0, 0.0 ], [ 216.0, 430.0, 219.0, 0.0, 0.0, 0.0 ], [ 218.0, 219.0, 480.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 160.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 206.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 148.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.7, -0.9, -0.8, 0.0, 0.0, 0.0 ], [ -0.9, 3.4, -1.1, 0.0, 0.0, 0.0 ], [ -0.8, -1.1, 2.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 303.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 152.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 302.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 149.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 303.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 154.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co4B4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.36682528, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20857.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20859", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20859" }, { "name": "ICSD", "value": "153570" }, { "name": "ICSD", "value": "54727" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20859" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium copper antimonide (1/1/2)" ], "chemicalFormula": "DyCuSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.53164618775272, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 182.78597162118643, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6096877087499992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy2Cu2Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.77078605, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20859.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2086", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2086" }, { "name": "ICSD", "value": "649924" }, { "name": "ICSD", "value": "31709" }, { "name": "ICSD", "value": "649934" }, { "name": "ICSD", "value": "105869" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2086" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium(II) sulfide" ], "chemicalFormula": "PuS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.353257315430431, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 44.277531530356505, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0902523154687493, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8480054, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1S1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.97669432, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2086.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20860", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20860" }, { "name": "ICSD", "value": "618272" }, { "name": "ICSD", "value": "77153" }, { "name": "ICSD", "value": "618271" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20860" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese tin carbide (3/1/1)" ], "chemicalFormula": "Mn3SnC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.298172735801106, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 59.13917577439249, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00895951457758457, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06012062518478345, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.65921392, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 398.0, 114.0, 114.0, 0.0, 0.0, 0.0 ], [ 114.0, 398.0, 114.0, 0.0, 0.0, 0.0 ], [ 114.0, 114.0, 398.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 101.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 101.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 101.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.9, -0.6, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, 2.9, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, -0.6, 2.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 209.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 209.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 209.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn3Sn1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.75788703, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20860.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20861", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20861" }, { "name": "ICSD", "value": "42417" }, { "name": "ICSD", "value": "602162" }, { "name": "ICSD", "value": "626099" }, { "name": "ICSD", "value": "626077" }, { "name": "ICSD", "value": "626090" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20861" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium germanide (1/1)" ], "chemicalFormula": "CrGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.639573261637447, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 108.36369410889748, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009436823750000656, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08904423458333266, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.472452775, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.96971127, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20861.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20862", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20862" }, { "name": "ICSD", "value": "42540" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20862" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt selenide (1/2)", "Hastite" ], "chemicalFormula": "CoSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.936583054226517, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.82436644258006, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.29051172906249967, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.055489050000000005, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 177.0, 63.0, 76.0, 0.0, 0.0, 0.0 ], [ 63.0, 201.0, 57.0, 0.0, 0.0, 0.0 ], [ 76.0, 57.0, 185.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 48.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 48.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 61.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.3, -1.6, -2.5, 0.0, 0.0, 0.0 ], [ -1.6, 5.8, -1.1, 0.0, 0.0, 0.0 ], [ -2.5, -1.1, 6.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co2Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.92120915, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20862.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20863", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20863" }, { "name": "ICSD", "value": "108965" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20863" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diplatinum diantimonate(V)" ], "chemicalFormula": "Sb2Pt2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.791337738487414, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 281.694779450533, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2618613226136366, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1478512145454456, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5643000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1795454545454546e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb4Pt4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.7429712, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20863.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20864", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20864" }, { "name": "ICSD", "value": "105376" }, { "name": "ICSD", "value": "105377" }, { "name": "ICSD", "value": "646810" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20864" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel tin vanadium (2/1/1)" ], "chemicalFormula": "VNi2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.67728187849708, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.92944399430169, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11401450249999989, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11077780650000069, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.203372125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V1Ni2Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.09764746, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20864.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20865", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20865" }, { "name": "ICSD", "value": "107004" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20865" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper lead yttrium (1/1/1)" ], "chemicalFormula": "YCuPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.684253039908498, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 137.53995702109262, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4085360033333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 130.0, 52.0, 36.0, 0.0, 0.0, 0.0 ], [ 52.0, 130.0, 36.0, 0.0, 0.0, 0.0 ], [ 36.0, 36.0, 107.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 53.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 53.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 39.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.6, -3.3, -2.2, 0.0, 0.0, 0.0 ], [ -3.3, 9.6, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, -2.2, 10.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 25.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y2Cu2Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.9855975, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20865.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20866", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20866" }, { "name": "ICSD", "value": "53890" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20866" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Rhodium germanide (1/1) - HP" ], "chemicalFormula": "GeRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.755531477020094, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.52199051094512, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5115415487499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03885507500000074, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18489999999999984, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 1.06359, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.06359, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1.06359 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.614064, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Ge4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.98032289, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20866.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20867", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20867" }, { "name": "ICSD", "value": "607456" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20867" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminum europium gallium (2/1/2)" ], "chemicalFormula": "Eu(AlGa)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.574245332730229, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 102.88485754092896, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4077272630000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.40007948, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1Al2Ga2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.90786402, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20867.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20868", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20868" }, { "name": "ICSD", "value": "155757" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20868" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron tungsten (2/1)" ], "chemicalFormula": "Fe2W", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.279089601587959, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 147.82310596486846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.025652393333333617, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40433985, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 494.0, 189.0, 142.0, 0.0, 0.0, 0.0 ], [ 189.0, 494.0, 142.0, 0.0, 0.0, 0.0 ], [ 142.0, 142.0, 416.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 115.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 115.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 152.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.5, -0.8, -0.6, 0.0, 0.0, -0.0 ], [ -0.8, 2.5, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, -0.6, 2.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.7, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, 6.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 259.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 137.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 258.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 135.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 261.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe8W4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -119.83249228, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20868.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20869", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20869" }, { "name": "ICSD", "value": "85905" }, { "name": "ICSD", "value": "90210" }, { "name": "ICSD", "value": "88171" }, { "name": "ICSD", "value": "88966" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20869" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium titanium germanide (1/1/1)" ], "chemicalFormula": "GdTiGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.126401701398576, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 129.44156908518926, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6839341572222217, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05289999999999928, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.28810245, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2Ti2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.34470485, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20869.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20870", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20870" }, { "name": "ICSD", "value": "658298" }, { "name": "ICSD", "value": "107343" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20870" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium indium palladium (2/1/2)" ], "chemicalFormula": "Dy2InPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.72594822778702, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 222.860329033154, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8843333579999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4In2Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.37409108, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20870.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20872", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20872" }, { "name": "ICSD", "value": "25336" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20872" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium aluminium lead (1:2:2)" ], "chemicalFormula": "Sr(AlPb)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.293262759323788, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.7015718897377, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.06432069800000022, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20885960733333375, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.18e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr1Al2Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.9018405, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20872.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20874", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20874" }, { "name": "ICSD", "value": "613828" }, { "name": "ICSD", "value": "613830" }, { "name": "ICSD", "value": "613832" }, { "name": "ICSD", "value": "613834" }, { "name": "ICSD", "value": "613836" }, { "name": "ICSD", "value": "613838" }, { "name": "ICSD", "value": "613840" }, { "name": "ICSD", "value": "613842" }, { "name": "ICSD", "value": "613844" }, { "name": "ICSD", "value": "613846" }, { "name": "ICSD", "value": "86268" }, { "name": "ICSD", "value": "602749" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20874" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium boride (1/6)", "Europium octahedro-hexaboride" ], "chemicalFormula": "EuB6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.013212054134138, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 71.82114986408992, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.47254600357142856, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6101000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9724327571428572, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu1B6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.69055684, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20874.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20875", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20875" }, { "name": "ICSD", "value": "412917" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20875" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium rhodium indium" ], "chemicalFormula": "TbInRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.607879868092024, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 195.2897257964239, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7614379400000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5555555555555555e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb3In3Rh3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.94529888, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20875.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20877", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20877" }, { "name": "ICSD", "value": "41893" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20877" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium(III) cobalt(III) boride" ], "chemicalFormula": "NbCoB2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.441333492266559, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 154.83230089596557, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6052284270833326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0008694034375000825, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb4Co4B8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.01623732, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20877.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20878", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20878" }, { "name": "ICSD", "value": "653900" }, { "name": "ICSD", "value": "15402" }, { "name": "ICSD", "value": "15403" }, { "name": "ICSD", "value": "40180" }, { "name": "ICSD", "value": "60135" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20878" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Massicot", "Lead oxide - HT", "Lead oxide" ], "chemicalFormula": "PbO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.739852545451424, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 169.62816656980746, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4711496818749996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01696632124999997, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1565, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.875e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pb4O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.50272261, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20878.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20879", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20879" }, { "name": "ICSD", "value": "106345" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20879" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium mercury lead (1/1/1)" ], "chemicalFormula": "CaHgPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.561135667445614, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 173.7391566631548, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.347876605, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09932556541666626, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2Hg2Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.09232749, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20879.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2088", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2088" }, { "name": "ICSD", "value": "606350" }, { "name": "ICSD", "value": "606353" }, { "name": "ICSD", "value": "606356" }, { "name": "ICSD", "value": "606357" }, { "name": "ICSD", "value": "606360" }, { "name": "ICSD", "value": "606361" }, { "name": "ICSD", "value": "606362" }, { "name": "ICSD", "value": "606363" }, { "name": "ICSD", "value": "606364" }, { "name": "ICSD", "value": "606366" }, { "name": "ICSD", "value": "606367" }, { "name": "ICSD", "value": "606370" }, { "name": "ICSD", "value": "604451" }, { "name": "ICSD", "value": "606373" }, { "name": "ICSD", "value": "603174" }, { "name": "ICSD", "value": "606376" }, { "name": "ICSD", "value": "606381" }, { "name": "ICSD", "value": "606382" }, { "name": "ICSD", "value": "606387" }, { "name": "ICSD", "value": "606389" }, { "name": "ICSD", "value": "606396" }, { "name": "ICSD", "value": "57555" }, { "name": "ICSD", "value": "657257" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2088" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium cerium (2/1)", "Aluminium cerium (1/2)" ], "chemicalFormula": "CeAl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.124394363752903, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 125.78105374635598, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4568300816666664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29735269999999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce2Al4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.61357261, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2088.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20880", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20880" }, { "name": "ICSD", "value": "107102" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20880" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium silver lead (1/1/1)" ], "chemicalFormula": "NdAgPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.43485548499937, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 161.6776144849123, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4655795816666662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.333333333333333e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2Ag2Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.39075626, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20880.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20881", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20881" }, { "name": "ICSD", "value": "77939" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20881" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum nickel boride nitride (1/1/1/1)" ], "chemicalFormula": "LaNiBN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.076026959196177, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 104.38947541892246, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0511040266366667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4125e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La2Ni2B2N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.07664668, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20881.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20882", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20882" }, { "name": "ICSD", "value": "99689" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20882" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium borate" ], "chemicalFormula": "CeBO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.389621534683601, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 245.15490361762548, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.402798895583333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0045000000000001705, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20002053000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4B4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.33014955, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20882.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20883", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20883" }, { "name": "ICSD", "value": "24569" }, { "name": "ICSD", "value": "108474" }, { "name": "ICSD", "value": "633757" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20883" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron tin (3/1)" ], "chemicalFormula": "Fe3Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.509511049045681, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.71522328417471, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03969919000000033, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03969919000000033, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7395865625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 182.0, 93.0, 92.0, 0.0, 0.0, 0.0 ], [ 93.0, 182.0, 92.0, 0.0, 0.0, 0.0 ], [ 92.0, 92.0, 258.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 56.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 56.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 44.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.0, -3.2, -1.7, 0.0, 0.0, -0.0 ], [ -3.2, 8.0, -1.7, 0.0, 0.0, -0.0 ], [ -1.7, -1.7, 5.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.9, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 17.9, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 22.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 129.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 128.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe6Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.46771224, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20883.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20885", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20885" }, { "name": "ICSD", "value": "43551" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20885" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron phosphide (4/1)" ], "chemicalFormula": "Fe4P", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.962560528746767, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.83606438332373, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4100173823809513, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6976980049999968, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8855158800000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe4P1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.19921112, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20885.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20886", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20886" }, { "name": "ICSD", "value": "152624" }, { "name": "ICSD", "value": "420050" }, { "name": "ICSD", "value": "181986" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20886" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium zinc tin hydride (1/1/1/1.5)", "Cerium zinc stannide (1/1/1)" ], "chemicalFormula": "CeZnSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.127400848124028, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 302.1605482970114, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5045949666666664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31747995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Zn4Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.94328164, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20886.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20887", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20887" }, { "name": "ICSD", "value": "108752" }, { "name": "ICSD", "value": "106551" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20887" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vanadium tin (1/2)" ], "chemicalFormula": "VSn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.770843647476723, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 246.47799687665807, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.05504168749999986, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0018753499999999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "V4Sn8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.04803025, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20887.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20888", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20888" }, { "name": "ICSD", "value": "85941" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20888" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium ruthenium germanide (1/1/1)" ], "chemicalFormula": "TmGeRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.297018099450325, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 221.02478261766692, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7372816283333338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm4Ge4Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.3256392, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20888.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20889", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20889" }, { "name": "ICSD", "value": "104260" }, { "name": "ICSD", "value": "104261" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20889" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium platinum tin (1/1/1)" ], "chemicalFormula": "HfSnPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.81284673192133, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.2006559245865, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.27783584166666725, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49224995999999877, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hf1Sn1Pt1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.85199078, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20889.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2089", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2089" }, { "name": "ICSD", "value": "71033" }, { "name": "ICSD", "value": "86763" }, { "name": "ICSD", "value": "86764" }, { "name": "ICSD", "value": "51004" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2089" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium telluride (1/3)" ], "chemicalFormula": "ZrTe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.374969538638083, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 246.94558827845435, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6932152862500001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 18.0, 6.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 65.0, 11.0, 0.0, 0.0, 0.0 ], [ 6.0, 11.0, 110.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.0, 0.0, 0.0 ], [ 0.0, 0.0, 1.0, 0.0, 2.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 58.5, -5.1, -2.5, 0.0, -12.0, 0.0 ], [ -5.1, 16.2, -1.3, 0.0, -1.6, 0.0 ], [ -2.5, -1.3, 9.4, 0.0, -2.4, 0.0 ], [ 0.0, 0.0, 0.0, 75.1, 0.0, -4.5 ], [ -12.0, -1.6, -2.4, 0.0, 593.1, 0.0 ], [ 0.0, 0.0, 0.0, -4.5, 0.0, 200.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 10.95, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr2Te6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.49807233, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2089.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20890", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20890" }, { "name": "ICSD", "value": "163210" }, { "name": "ICSD", "value": "163211" }, { "name": "ICSD", "value": "169687" }, { "name": "ICSD", "value": "169688" }, { "name": "ICSD", "value": "169689" }, { "name": "ICSD", "value": "169690" }, { "name": "ICSD", "value": "169691" }, { "name": "ICSD", "value": "610431" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20890" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium iron arsenide (1/2/2)", "Europium(II) diiron arsenide - HT", "Europium(II) diiron arsenide - LT", "Europium diiron diarsenide" ], "chemicalFormula": "Eu(FeAs)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.020828940604567, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 85.60563994184457, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5813371889999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.37964492, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1Fe2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.45646061, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20890.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20892", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20892" }, { "name": "ICSD", "value": "43204" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20892" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium iron phosphide (1/1/1)" ], "chemicalFormula": "ZrFeP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.004554148085396, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 168.8312658610262, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0558307968650797, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2266666666666667e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 349.0, 121.0, 134.0, 0.0, 0.0, 0.0 ], [ 121.0, 317.0, 151.0, 0.0, 0.0, 0.0 ], [ 134.0, 151.0, 345.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 137.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 136.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 127.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.6, -0.9, -1.0, 0.0, 0.0, 0.0 ], [ -0.9, 4.2, -1.5, 0.0, 0.0, 0.0 ], [ -1.0, -1.5, 3.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 202.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 202.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 203.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4Fe4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.33053041, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20892.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20893", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20893" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20893" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "GeO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.531571084179216, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.03083377861653, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5335614202777776, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5604037088888898, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9845000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3_121", "name": "Space Group" }, { "scalars": 152, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ge3O6", "name": "Full Formula" }, { "scalars": "peroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.48613891, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20893.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20895", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20895" }, { "name": "ICSD", "value": "611121" }, { "name": "ICSD", "value": "62250" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20895" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium(III) arsenide - HP", "Neptunium arsenide" ], "chemicalFormula": "NpAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.060234012665093, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 42.94758763027802, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5435453543750004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13423281999999936, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.015739, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.68703178, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20895.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20896", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20896" }, { "name": "ICSD", "value": "415030" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20896" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium nickel indium (1/4/1)" ], "chemicalFormula": "TmInNi4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.043387139764635, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 85.73126546511172, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.41121732750000045, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm1In1Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.77737272, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20896.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20897", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20897" }, { "name": "ICSD", "value": "75697" }, { "name": "ICSD", "value": "96017" }, { "name": "ICSD", "value": "73896" }, { "name": "ICSD", "value": "96016" }, { "name": "ICSD", "value": "390001" }, { "name": "ICSD", "value": "96018" }, { "name": "ICSD", "value": "96019" }, { "name": "ICSD", "value": "96020" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20897" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium barium copper oxide (1/2/3/6.5)", "Yttrium barium copper oxide (2/4/6/13)" ], "chemicalFormula": "Ba4Y2Cu6O13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.04959302056001, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 361.33229717345614, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.21955142185, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011270637759996482, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.01374052, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmm", "name": "Space Group" }, { "scalars": 47, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 205.0, 47.0, 105.0, 0.0, 0.0, 0.0 ], [ 47.0, 108.0, 48.0, 0.0, 0.0, 0.0 ], [ 105.0, 48.0, 211.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 40.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 75.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 29.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.8, -1.6, -3.0, 0.0, 0.0, 0.0 ], [ -1.6, 10.6, -1.6, 0.0, 0.0, 0.0 ], [ -3.0, -1.6, 6.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 25.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 34.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 94.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.88, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba4Y2Cu6O13", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.75741423, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20897.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20898", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20898" }, { "name": "ICSD", "value": "104397" }, { "name": "ICSD", "value": "57382" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20898" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver dysprosium indium (2/1/1)" ], "chemicalFormula": "DyInAg2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.502507410254243, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.1599982007693, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3747373074999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0075e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy1In1Ag2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.48315288, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20898.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20899", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20899" }, { "name": "ICSD", "value": "246597" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20899" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium palladium gallide (1/2/3)" ], "chemicalFormula": "UGa3Pd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.219365308240222, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 214.4983775081879, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.44247231499999984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4138032, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Ga6Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.77427062, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20899.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-209", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-209" }, { "name": "ICSD", "value": "631105" }, { "name": "ICSD", "value": "631108" }, { "name": "ICSD", "value": "40617" }, { "name": "ICSD", "value": "631117" }, { "name": "ICSD", "value": "631119" }, { "name": "ICSD", "value": "79227" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-209" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium selenide", "Erbium selenide (2/3)" ], "chemicalFormula": "Er2Se3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.649374543732817, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 570.7776646607161, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.87880089565625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7923, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er8Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -116.00725805, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-209.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2090", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2090" }, { "name": "ICSD", "value": "56273" }, { "name": "ICSD", "value": "622884" }, { "name": "ICSD", "value": "155839" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2090" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt iron (1/1)", "Wairauite", "Iron cobalt (1/1) - B2" ], "chemicalFormula": "FeCo", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.290364201058726, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 22.989781324116947, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.059722442500000916, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2316571, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 259.0, 154.0, 154.0, 0.0, 0.0, 0.0 ], [ 154.0, 259.0, 154.0, 0.0, 0.0, 0.0 ], [ 154.0, 154.0, 259.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 131.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 131.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 131.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.9, -2.6, -2.6, 0.0, 0.0, 0.0 ], [ -2.6, 6.9, -2.6, 0.0, 0.0, 0.0 ], [ -2.6, -2.6, 6.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 189.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 189.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 189.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe1Co1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.6905446, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2090.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20900", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20900" }, { "name": "ICSD", "value": "628985" }, { "name": "ICSD", "value": "628991" }, { "name": "ICSD", "value": "628990" }, { "name": "ICSD", "value": "44479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20900" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper antimonide (3/1)", "Copper(I) antimonide - kappa", "Antimony copper (1/3)" ], "chemicalFormula": "Cu3Sb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.716777928118237, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.02311659660342, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07682654750000051, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0768265475000014, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 90.0, 79.0, 85.0, 0.0, 0.0, 0.0 ], [ 79.0, 143.0, 92.0, 0.0, 0.0, 0.0 ], [ 85.0, 92.0, 171.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 46.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 27.6, -9.9, -8.4, 0.0, 0.0, 0.0 ], [ -9.9, 14.3, -2.8, 0.0, 0.0, 0.0 ], [ -8.4, -2.8, 11.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 21.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 39.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 60.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cu6Sb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.22692088, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20900.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20901", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20901" }, { "name": "ICSD", "value": "646532" }, { "name": "ICSD", "value": "40330" }, { "name": "ICSD", "value": "646510" }, { "name": "ICSD", "value": "646522" }, { "name": "ICSD", "value": "646523" }, { "name": "ICSD", "value": "56156" }, { "name": "ICSD", "value": "150559" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20901" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel perselenide", "Nickel(IV) selenide", "Penroseite", "Nickel selenide (1/2)" ], "chemicalFormula": "NiSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.879252893372402, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 209.1477008247091, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23121094906249992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 126.0, 53.0, 53.0, -0.0, 0.0, -0.0 ], [ 53.0, 126.0, 53.0, -0.0, 0.0, -0.0 ], [ 53.0, 53.0, 126.0, -0.0, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 39.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 39.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, -0.0, 39.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.5, -3.1, -3.1, -0.0, -0.0, 0.0 ], [ -3.1, 10.5, -3.1, 0.0, 0.0, 0.0 ], [ -3.1, -3.1, 10.5, 0.0, -0.0, -0.0 ], [ -0.0, 0.0, 0.0, 25.6, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 0.0, 25.6, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 0.0, 25.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni4Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.79907144, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20901.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20902", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20902" }, { "name": "ICSD", "value": "71968" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20902" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver indium hexaselenidodiphosphate" ], "chemicalFormula": "InAg(PSe3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.616860072254715, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 545.5405953116152, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22982858727529773, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6040999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31c", "name": "Space Group" }, { "scalars": 163, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "In2Ag2P4Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.19788607, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20902.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20903", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20903" }, { "name": "ICSD", "value": "640273" }, { "name": "ICSD", "value": "640266" }, { "name": "ICSD", "value": "640267" }, { "name": "ICSD", "value": "640269" }, { "name": "ICSD", "value": "59489" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20903" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium praseodymium (3/1)" ], "chemicalFormula": "PrIn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.522207054412285, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 107.1443400528344, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.47857437749999976, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr1In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.8573975, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20903.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20905", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20905" }, { "name": "ICSD", "value": "300224" }, { "name": "ICSD", "value": "601250" }, { "name": "ICSD", "value": "647749" }, { "name": "ICSD", "value": "647750" }, { "name": "ICSD", "value": "56020" }, { "name": "ICSD", "value": "24187" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20905" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Erlichmanite", "Osmium(II) persulfide", "Osmium sulfide" ], "chemicalFormula": "OsS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.297220474668716, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.72084058729834, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8076933260416675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 452.0, 64.0, 64.0, 0.0, 0.0, 0.0 ], [ 64.0, 452.0, 64.0, 0.0, 0.0, 0.0 ], [ 64.0, 64.0, 452.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 111.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 111.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 111.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.3, -0.3, -0.3, 0.0, 0.0, 0.0 ], [ -0.3, 2.3, -0.3, 0.0, 0.0, 0.0 ], [ -0.3, -0.3, 2.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 194.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 139.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 194.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 134.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 194.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 144.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Os4S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.27736502, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20905.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20906", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20906" }, { "name": "ICSD", "value": "61688" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20906" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium cobalt carbide" ], "chemicalFormula": "HoCoC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.749994463879407, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 89.52652852174883, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3266462995833332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09176184999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mmc", "name": "Space Group" }, { "scalars": 131, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho2Co2C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.79142461, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20906.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20907", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20907" }, { "name": "ICSD", "value": "106975" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20907" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium lanthanum rhodium (1/2/2)" ], "chemicalFormula": "La2InRh2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.337693736511936, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.37114762304324, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7424665050000009, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007488420666668105, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.999999999999999e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4In2Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.96788516, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20907.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20908", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20908" }, { "name": "ICSD", "value": "88560" }, { "name": "ICSD", "value": "88561" }, { "name": "ICSD", "value": "94036" }, { "name": "ICSD", "value": "88857" }, { "name": "ICSD", "value": "280180" }, { "name": "ICSD", "value": "88858" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20908" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium boride carbide (1/2/2)" ], "chemicalFormula": "Ce(BC)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.67547619734331, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 108.69950041760296, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.42663095816666613, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12647258, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2B4C4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.7629154, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20908.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20909", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20909" }, { "name": "ICSD", "value": "639840" }, { "name": "ICSD", "value": "639851" }, { "name": "ICSD", "value": "639844" }, { "name": "ICSD", "value": "603208" }, { "name": "ICSD", "value": "107019" }, { "name": "ICSD", "value": "51950" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20909" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium lanthanum (1/3)", "Lanthanum indium (3/1)" ], "chemicalFormula": "La3In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.745574392118077, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 130.8463185413969, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3097928556250009, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.425e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La3In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.7380509, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20909.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2091", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2091" }, { "name": "ICSD", "value": "88321" }, { "name": "ICSD", "value": "88317" }, { "name": "ICSD", "value": "107318" }, { "name": "ICSD", "value": "615662" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2091" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vanadium boride (3/2)" ], "chemicalFormula": "V3B2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.846063870906902, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 99.10093672558152, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7272233896666662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "V6B4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.45285011, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2091.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20910", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20910" }, { "name": "ICSD", "value": "161873" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20910" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum iridium germanide (1/1/3)" ], "chemicalFormula": "LaGe3Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.934267865039176, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 102.04601031547168, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7274096884999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4mm", "name": "Space Group" }, { "scalars": 107, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1Ge3Ir1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.29761531, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20910.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20911", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20911" }, { "name": "ICSD", "value": "150266" }, { "name": "ICSD", "value": "150263" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20911" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum iridium indide (1/1/5)" ], "chemicalFormula": "LaIn5Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.691346119207244, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.94680451026034, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4225521210714288, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4285714285714284e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1In5Ir1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.35800655, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20911.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20913", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20913" }, { "name": "ICSD", "value": "87315" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20913" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium germanium sulfide (1/1/1)" ], "chemicalFormula": "UGeS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.574091409732008, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 118.88814776157265, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1905159663541671, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7064773833333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Ge2S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.90610187, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20913.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20914", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20914" }, { "name": "ICSD", "value": "414475" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20914" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium iridium indide (1/1/2)" ], "chemicalFormula": "NdIn2Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.09945115056911, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 186.15324069972345, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5365125949999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2In4Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.44498525, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20914.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20915", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20915" }, { "name": "ICSD", "value": "87350" }, { "name": "ICSD", "value": "67255" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20915" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium sodium hexacyanomanganate(III)" ], "chemicalFormula": "Cs2NaMn(CN)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4866405795714344, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 667.5745250718049, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26173873332245723, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11710402596354186, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03109999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.125000003125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Cs4Na2Mn2C12N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -238.87784514, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20915.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20916", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20916" }, { "name": "ICSD", "value": "44504" }, { "name": "ICSD", "value": "638089" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20916" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Germanium vanadium (3/5)", "Vanadium germanide (5/3)" ], "chemicalFormula": "V5Ge3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.925199460639522, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 226.6552359525691, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31630791187499874, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15761666875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "V10Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -123.57492022, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20916.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20917", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20917" }, { "name": "ICSD", "value": "161592" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20917" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium iron germanium (2/3/1)" ], "chemicalFormula": "U2Fe3Ge", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.231909358990906, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.7673248569303, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2648513375000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16922976666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Fe6Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.36723654, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20917.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20918", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20918" }, { "name": "ICSD", "value": "88118" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20918" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium titanium silicide (1/1/1)" ], "chemicalFormula": "ErTiSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.668028388638821, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 121.13390593024572, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6633268072222229, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010457349999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er2Ti2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.76628263, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20918.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2092", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2092" }, { "name": "ICSD", "value": "621793" }, { "name": "ICSD", "value": "621794" }, { "name": "ICSD", "value": "621818" }, { "name": "ICSD", "value": "621798" }, { "name": "ICSD", "value": "102246" }, { "name": "ICSD", "value": "621820" }, { "name": "ICSD", "value": "621804" }, { "name": "ICSD", "value": "621805" }, { "name": "ICSD", "value": "621806" }, { "name": "ICSD", "value": "602896" }, { "name": "ICSD", "value": "621811" }, { "name": "ICSD", "value": "621813" }, { "name": "ICSD", "value": "621815" }, { "name": "ICSD", "value": "621816" }, { "name": "ICSD", "value": "621785" }, { "name": "ICSD", "value": "107546" }, { "name": "ICSD", "value": "600379" }, { "name": "ICSD", "value": "621788" }, { "name": "ICSD", "value": "621789" }, { "name": "ICSD", "value": "621790" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2092" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium palladium (1/3)" ], "chemicalFormula": "CePd3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.559956792951715, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 72.2362545917269, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8430150424999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0002627, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce1Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.83057478, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2092.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20920", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20920" }, { "name": "ICSD", "value": "640585" }, { "name": "ICSD", "value": "640590" }, { "name": "ICSD", "value": "640594" }, { "name": "ICSD", "value": "640595" }, { "name": "ICSD", "value": "59546" }, { "name": "ICSD", "value": "657244" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20920" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium terbium (3/1)" ], "chemicalFormula": "TbIn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.289618918031692, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 100.83467177055168, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4323234016666664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb1In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.52062004, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20920.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20922", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20922" }, { "name": "ICSD", "value": "76812" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20922" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium gallium carbide (3/1/1)" ], "chemicalFormula": "Dy3GaC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.346364583203509, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 148.94113024904465, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1772893472500001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5990971209999998, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy3Ga1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.16736836, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20922.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20923", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20923" }, { "name": "ICSD", "value": "60831" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20923" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium platinum antimonide" ], "chemicalFormula": "EuSbPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.944595066600288, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 284.5144752232427, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.012843294166667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.032999999999999474, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.277365908333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu4Sb4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.11711179, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20923.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20924", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20924" }, { "name": "ICSD", "value": "53552" }, { "name": "ICSD", "value": "633617" }, { "name": "ICSD", "value": "633606" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20924" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron uranium silicide (2/1/2)" ], "chemicalFormula": "U(FeSi)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.280266745015528, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 72.6267909872519, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5256985850000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18353256, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Fe2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.6956225, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20924.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20925", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20925" }, { "name": "ICSD", "value": "43521" }, { "name": "ICSD", "value": "617389" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20925" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt carbide (3/1)" ], "chemicalFormula": "Co3C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.552133681376686, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.6426221144533, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13393793156249956, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13393793156249956, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.77414508125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Co12C4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.0797342, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20925.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20928", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20928" }, { "name": "ICSD", "value": "42608" }, { "name": "ICSD", "value": "43652" }, { "name": "ICSD", "value": "42739" }, { "name": "ICSD", "value": "996" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20928" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Ruthenium(VI) antimonide", "Ruthenium antimonide (1/2)" ], "chemicalFormula": "Sb2Ru", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.717015668824384, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 131.28463422036276, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.25936508666666686, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008100000000000662, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 223.0, 82.0, 70.0, 0.0, 0.0, 0.0 ], [ 82.0, 273.0, 31.0, 0.0, 0.0, 0.0 ], [ 70.0, 31.0, 193.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 43.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 87.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 110.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.6, -1.5, -1.8, 0.0, 0.0, 0.0 ], [ -1.5, 4.1, -0.1, 0.0, 0.0, 0.0 ], [ -1.8, -0.1, 5.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.67, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sb4Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.58722365, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20928.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2093", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2093" }, { "name": "ICSD", "value": "58124" }, { "name": "ICSD", "value": "609086" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2093" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium praseodymium (1/3) - HT", "Aluminium praseodymium (1/3)" ], "chemicalFormula": "Pr3Al", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.225347340223721, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.9534364040585, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16508034500000068, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027740070000000117, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr3Al1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.74355389, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2093.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20930", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20930" }, { "name": "ICSD", "value": "91856" }, { "name": "ICSD", "value": "91058" }, { "name": "ICSD", "value": "91855" }, { "name": "ICSD", "value": "55687" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20930" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium copper(I) oxide - 3R", "Copper(I) indium oxide" ], "chemicalFormula": "InCuO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.141326923122351, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.879501987648794, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5046434731249994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00598438890625097, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23879999999999946, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 166.0, 69.0, 92.0, 1.0, 0.0, 0.0 ], [ 69.0, 166.0, 92.0, -1.0, 0.0, 0.0 ], [ 92.0, 92.0, 304.0, 0.0, 0.0, 0.0 ], [ 1.0, -1.0, 0.0, 19.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 19.0, 1.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 48.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.0, -2.4, -1.7, -0.3, 0.0, 0.0 ], [ -2.4, 8.0, -1.7, 0.3, 0.0, 0.0 ], [ -1.7, -1.7, 4.3, 0.0, 0.0, 0.0 ], [ -0.3, 0.3, 0.0, 53.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 53.8, -0.6 ], [ 0.0, 0.0, 0.0, 0.0, -0.6, 20.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.04, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In1Cu1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.30542477, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20930.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20932", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20932" }, { "name": "ICSD", "value": "49728" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20932" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium(I) nickel phosphide" ], "chemicalFormula": "NbNiP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.729279661557497, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 156.89455458245772, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8393604993650795, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 349.0, 147.0, 169.0, 0.0, 0.0, 0.0 ], [ 147.0, 314.0, 169.0, 0.0, 0.0, 0.0 ], [ 169.0, 169.0, 329.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 106.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 123.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 100.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.1, -1.1, -1.5, 0.0, 0.0, 0.0 ], [ -1.1, 4.7, -1.9, 0.0, 0.0, 0.0 ], [ -1.5, -1.9, 4.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 218.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 217.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 218.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb4Ni4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.26568396, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20932.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20933", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20933" }, { "name": "ICSD", "value": "152944" }, { "name": "ICSD", "value": "107209" }, { "name": "ICSD", "value": "620733" }, { "name": "ICSD", "value": "106847" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20933" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium cobalt germanide (1/2/2)" ], "chemicalFormula": "Ce(CoGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.087178192722613, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 82.80179785985945, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5814481839999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001100000000000101, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09946526, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Co2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.31317702, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20933.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20934", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20934" }, { "name": "ICSD", "value": "80526" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20934" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium technetium silicide (2/3/4)" ], "chemicalFormula": "Pu2Si4Tc3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.257259575177855, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 289.56851268126974, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2074294176388902, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09877791611111064, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0008999999999996788, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0036014555555555555, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pu4Si8Tc6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.61588122, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20934.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20935", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20935" }, { "name": "ICSD", "value": "104563" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20935" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iridium tin zirconium (1/1/1)" ], "chemicalFormula": "ZrSnIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.339136532836251, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 176.67678284460283, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.717563142222223, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020797211666668147, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.888888888888889e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 255.0, 131.0, 119.0, 0.0, 0.0, 0.0 ], [ 131.0, 255.0, 119.0, 0.0, 0.0, 0.0 ], [ 119.0, 119.0, 205.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 75.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 75.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 62.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.0, -2.0, -2.3, 0.0, 0.0, -0.0 ], [ -2.0, 6.0, -2.3, 0.0, 0.0, -0.0 ], [ -2.3, -2.3, 7.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.4, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 13.4, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 16.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 160.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 159.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 161.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr3Sn3Ir3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.73322143, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20935.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20936", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20936" }, { "name": "ICSD", "value": "81168" }, { "name": "ICSD", "value": "94377" }, { "name": "ICSD", "value": "41452" }, { "name": "ICSD", "value": "89221" }, { "name": "ICSD", "value": "173910" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20936" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium praseodymium tricopper heptaoxide", "Praseodymium dibarium dicopper copper(III) oxide", "Praseodymium dibarium copper(III) dicopper oxide", "Praseodymium dibarium tricopper heptaoxide" ], "chemicalFormula": "Ba2PrCu3O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.48071566382735, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 184.0215740781003, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1582780691346164, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014392341282051468, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.692307692307693e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmm", "name": "Space Group" }, { "scalars": 47, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Pr1Cu3O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.6187251, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20936.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20937", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20937" }, { "name": "ICSD", "value": "181712" }, { "name": "ICSD", "value": "653958" }, { "name": "ICSD", "value": "617482" }, { "name": "ICSD", "value": "15086" }, { "name": "ICSD", "value": "43376" }, { "name": "ICSD", "value": "151477" }, { "name": "ICSD", "value": "601754" }, { "name": "ICSD", "value": "76798" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20937" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tongbaite", "Chromium carbide (3/2)" ], "chemicalFormula": "Cr3C2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.7951799996996725, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 175.9559646812857, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10854316000000068, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8499999999999997e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 485.0, 227.0, 218.0, 0.0, 0.0, 0.0 ], [ 227.0, 486.0, 237.0, 0.0, 0.0, 0.0 ], [ 218.0, 237.0, 549.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 230.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 234.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 130.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.8, -1.0, -0.7, 0.0, 0.0, 0.0 ], [ -1.0, 2.9, -0.9, 0.0, 0.0, 0.0 ], [ -0.7, -0.9, 2.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 320.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 169.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 319.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 162.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 320.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cr12C8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -191.63731497, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20937.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20938", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20938" }, { "name": "ICSD", "value": "40876" }, { "name": "ICSD", "value": "40877" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20938" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium pentaindium sulfide" ], "chemicalFormula": "RbIn5S8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.369859970654288, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 348.1079146195824, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0521486937500006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 8.211964285642637e-05, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2599999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb1In5S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.01860622, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20938.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20939", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20939" }, { "name": "ICSD", "value": "105600" }, { "name": "ICSD", "value": "648380" }, { "name": "ICSD", "value": "151367" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20939" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead praseodymium (3/1)", "Praseodymium lead (1/3)" ], "chemicalFormula": "PrPb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.366692284644564, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.1386335794627, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3849552374999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.000107375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr1Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.41866298, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20939.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20940", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20940" }, { "name": "ICSD", "value": "51698" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20940" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cadmium titanate" ], "chemicalFormula": "TiCdO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.029351613834361, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 229.44472876614122, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6581748235833347, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.037911597499992844, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4627000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5699999999999998e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmc2_1", "name": "Space Group" }, { "scalars": 26, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 219.0, 113.0, 81.0, 0.0, 0.0, 0.0 ], [ 113.0, 298.0, 107.0, 0.0, 0.0, 0.0 ], [ 81.0, 107.0, 233.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 78.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 73.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.0, -1.8, -1.2, 0.0, 0.0, 0.0 ], [ -1.8, 4.6, -1.5, 0.0, 0.0, 0.0 ], [ -1.2, -1.5, 5.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 148.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 145.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 150.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti4Cd4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.21231395, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20940.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20941", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20941" }, { "name": "ICSD", "value": "640682" }, { "name": "ICSD", "value": "640683" }, { "name": "ICSD", "value": "59565" }, { "name": "ICSD", "value": "59566" }, { "name": "ICSD", "value": "652816" }, { "name": "ICSD", "value": "603099" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20941" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium uranium (3/1)" ], "chemicalFormula": "UIn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.59188441350677, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 100.83894896714263, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.012563681250000514, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6774433, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.50928109, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20941.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20942", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20942" }, { "name": "ICSD", "value": "66583" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20942" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium(III) dibarium copper(III) oxide" ], "chemicalFormula": "Ba2TlCuO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.181361845274499, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 143.95860309951277, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8900792940277773, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06517328875000317, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06959081111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Tl1Cu1O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.49601971, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20942.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20943", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20943" }, { "name": "ICSD", "value": "77882" }, { "name": "ICSD", "value": "648602" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20943" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead telluride", "Lead telluride - HP" ], "chemicalFormula": "TePb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.663064714717814, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.17456743758252, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17492897499999982, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23904247000000023, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.835e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 53.0, 34.0, 34.0, 0.0, 0.0, 0.0 ], [ 34.0, 53.0, 34.0, 0.0, 0.0, 0.0 ], [ 34.0, 34.0, 53.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 39.4, -15.6, -15.6, 0.0, 0.0, 0.0 ], [ -15.6, 39.4, -15.6, 0.0, 0.0, 0.0 ], [ -15.6, -15.6, 39.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 91.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 91.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 91.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Te1Pb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.19241645, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20943.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20944", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20944" }, { "name": "ICSD", "value": "4418" }, { "name": "ICSD", "value": "16806" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20944" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Distrontium lead(IV) oxide", "Distrontium plumbate" ], "chemicalFormula": "Sr2PbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.524207247366884, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 227.25428009572292, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4884500578571425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3966000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4285714285714284e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 176.0, 68.0, 46.0, 0.0, 0.0, 0.0 ], [ 68.0, 127.0, 68.0, 0.0, 0.0, 0.0 ], [ 46.0, 68.0, 166.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 52.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 35.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 47.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.2, -3.6, -0.5, 0.0, 0.0, 0.0 ], [ -3.6, 11.9, -3.9, 0.0, 0.0, 0.0 ], [ -0.5, -3.9, 7.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr4Pb2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.84031798, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20944.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20947", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20947" }, { "name": "ICSD", "value": "82976" }, { "name": "ICSD", "value": "51291" }, { "name": "ICSD", "value": "165791" }, { "name": "ICSD", "value": "56698" }, { "name": "ICSD", "value": "166221" }, { "name": "ICSD", "value": "69359" }, { "name": "ICSD", "value": "75568" }, { "name": "ICSD", "value": "82970" }, { "name": "ICSD", "value": "99451" }, { "name": "ICSD", "value": "162776" }, { "name": "ICSD", "value": "165689" }, { "name": "ICSD", "value": "157114" }, { "name": "ICSD", "value": "82971" }, { "name": "ICSD", "value": "82972" }, { "name": "ICSD", "value": "82973" }, { "name": "ICSD", "value": "82974" }, { "name": "ICSD", "value": "82975" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20947" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Perovskite (Ru,Ca-substituted)", "Calcium ruthenate(IV)" ], "chemicalFormula": "CaRuO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.3503136558889866, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.81586094567993, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.24104540925, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.397527775, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4Ru4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -140.68199327, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20947.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20948", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20948" }, { "name": "ICSD", "value": "100824" }, { "name": "ICSD", "value": "20633" }, { "name": "ICSD", "value": "601074" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20948" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel niobium diphosphide", "Niobium nickel(III) phosphide", "Niobium(IV) nickel(II) phosphide (1/1/2)" ], "chemicalFormula": "NbNiP2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.392676952749049, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 221.88113830099203, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7310135759226188, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.85625e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb4Ni4P8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.51030091, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20948.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20949", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20949" }, { "name": "ICSD", "value": "165241" }, { "name": "ICSD", "value": "165242" }, { "name": "ICSD", "value": "76084" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20949" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese nickel silicide", "Manganese nickel silicide (1/1/1)" ], "chemicalFormula": "MnSiNi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.560971533624644, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 143.47052215159297, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4919958321264358, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9365197416666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 216.0, 98.0, 129.0, 0.0, 0.0, 0.0 ], [ 98.0, 324.0, 126.0, 0.0, 0.0, 0.0 ], [ 129.0, 126.0, 252.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 101.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 118.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 84.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.9, -0.9, -3.1, 0.0, 0.0, 0.0 ], [ -0.9, 4.0, -1.5, 0.0, 0.0, 0.0 ], [ -3.1, -1.5, 6.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 165.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 163.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 167.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 90.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn4Si4Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.3513613, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20949.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2095", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2095" }, { "name": "ICSD", "value": "77994" }, { "name": "ICSD", "value": "90806" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2095" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium telluride (2/3)" ], "chemicalFormula": "Rb2Te3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.37166216564056, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 841.3271482596896, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7233488309999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6637, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rb8Te12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.89886034, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2095.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20950", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20950" }, { "name": "ICSD", "value": "76601" }, { "name": "ICSD", "value": "601629" }, { "name": "ICSD", "value": "645749" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20950" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium platinum silicide (1/2/2)" ], "chemicalFormula": "Nd(SiPt)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.867057396366937, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.24363272719641, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0320750689999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd1Si2Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.88755566, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20950.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20952", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20952" }, { "name": "ICSD", "value": "182482" }, { "name": "ICSD", "value": "76699" }, { "name": "ICSD", "value": "646447" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20952" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel antimony titanium (1/1/1)", "Nickel titanium antimonide", "Nickel titanium antimonide (1/1/1)" ], "chemicalFormula": "TiNiSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.238841763093865, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 52.37507919999718, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.49471072222222173, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00015676666666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 203.0, 91.0, 91.0, 0.0, 0.0, 0.0 ], [ 91.0, 203.0, 91.0, 0.0, -0.0, 0.0 ], [ 91.0, 91.0, 203.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 57.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 57.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 57.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.8, -2.1, -2.1, 0.0, -0.0, -0.0 ], [ -2.1, 6.8, -2.1, 0.0, 0.0, -0.0 ], [ -2.1, -2.1, 6.8, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.5, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 17.5, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, -0.0, 17.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 128.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 128.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 128.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti1Ni1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.28373644, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20952.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20953", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20953" }, { "name": "ICSD", "value": "23294" }, { "name": "ICSD", "value": "400014" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20953" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium scandium trisulfide", "Cerium scandium sulfide" ], "chemicalFormula": "CeScS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.188002664906353, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 446.0882114323351, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3630621264375002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0031653190000007214, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.201630875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Sc4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.91744336, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20953.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20954", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20954" }, { "name": "ICSD", "value": "88116" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20954" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium titanium silicide (1/1/1)" ], "chemicalFormula": "DyTiSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.4316903296988945, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.12771192710383, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6540413855555549, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04920571666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy2Ti2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.76959966, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20954.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20956", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20956" }, { "name": "ICSD", "value": "636076" }, { "name": "ICSD", "value": "53619" }, { "name": "ICSD", "value": "601068" }, { "name": "ICSD", "value": "636079" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20956" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium nickel silicide (1/2/2)" ], "chemicalFormula": "Gd(SiNi)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.239223975809657, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.88095479653208, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8367847449999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03000000000000025, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.42991352, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Si2Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.68859433, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20956.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20958", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20958" }, { "name": "ICSD", "value": "25392" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20958" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium lanthanum rhenium(V) oxide" ], "chemicalFormula": "Ba2LaReO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.04292952920654, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 164.0427212327687, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.977603972, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02490879145831748, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20100318, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2La1Re1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.39829411, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20958.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20959", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20959" }, { "name": "ICSD", "value": "415108" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20959" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicerium digermanium indide" ], "chemicalFormula": "Ce2InGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.31888802017432, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 245.1845123769389, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6489137099999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31680527999999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4In2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.18445754, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20959.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2096", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2096" }, { "name": "ICSD", "value": "55552" }, { "name": "ICSD", "value": "412666" }, { "name": "ICSD", "value": "104895" }, { "name": "ICSD", "value": "162567" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2096" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium ytterbium (2/1)", "Ytterbium manganese (1/2)", "Ytterbium magnesium (1/2)" ], "chemicalFormula": "YbMg2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.363527703100983, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 337.39531579284875, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10643934416666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb4Mg8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.14060761, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2096.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20960", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20960" }, { "name": "ICSD", "value": "640128" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20960" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diindium nickel sulfide" ], "chemicalFormula": "In2NiS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.690247330982724, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 294.9792895595959, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7704583237500009, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11476957297618995, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.27819458571428574, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In4Ni2S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.94228796, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20960.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20961", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20961" }, { "name": "ICSD", "value": "84667" }, { "name": "ICSD", "value": "631533" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20961" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium palladium sulfide (1/3/4)" ], "chemicalFormula": "EuPd3S4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.505525235169386, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 306.0372463502848, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1711239257812505, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.83784946875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2Pd6S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.11290571, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20961.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20962", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20962" }, { "name": "ICSD", "value": "54787" }, { "name": "ICSD", "value": "98358" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20962" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel boride (23/6)" ], "chemicalFormula": "Ni23B6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.320991681307055, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 282.3406313890754, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19497441655172432, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02278382586206984, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09252882068965518, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ni23B6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.59955001, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20962.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20963", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20963" }, { "name": "ICSD", "value": "77237" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20963" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead terbium carbide (1/3/1)" ], "chemicalFormula": "Tb3PbC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.218703313905693, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 185.84470564643235, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.60632264225, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8407957184444452, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00512664, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb3Pb1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.77391883, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20963.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20965", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20965" }, { "name": "ICSD", "value": "58976" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20965" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium gadolinium (2/1)" ], "chemicalFormula": "GdCd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.856415583534062, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 71.63681747318627, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.33429722166666603, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5010255333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd1Cd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.93126113, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20965.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20967", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20967" }, { "name": "ICSD", "value": "44309" }, { "name": "ICSD", "value": "163775" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20967" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium palladium boride (1/3/1)" ], "chemicalFormula": "GdBPd3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.138782155410313, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 79.81387459723878, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6046526543333328, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10425852426666538, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023800000000000487, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.41229798, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1B1Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.31966716, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20967.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20969", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20969" }, { "name": "ICSD", "value": "54306" }, { "name": "ICSD", "value": "647210" }, { "name": "ICSD", "value": "647205" }, { "name": "ICSD", "value": "44383" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20969" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium antmonide (1/1)", "Neptunium antimonide (1/1)", "Neptunium(III) antimonide" ], "chemicalFormula": "NpSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.852685174305828, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.46422196169813, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18565992187500058, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.97973225, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.43751994, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20969.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2097", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2097" }, { "name": "ICSD", "value": "16481" }, { "name": "ICSD", "value": "41954" }, { "name": "ICSD", "value": "15516" }, { "name": "ICSD", "value": "26597" }, { "name": "ICSD", "value": "53926" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2097" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Romarchite", "Tin oxide" ], "chemicalFormula": "SnO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.9424561440164325, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.28543629212818, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6441005831249997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4096000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 87.0, 79.0, 10.0, 0.0, 0.0, 0.0 ], [ 79.0, 87.0, 10.0, 0.0, 0.0, 0.0 ], [ 10.0, 10.0, 22.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 75.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 67.9, -61.4, -3.0, 0.0, 0.0, 0.0 ], [ -61.4, 67.9, -3.0, 0.0, 0.0, 0.0 ], [ -3.0, -3.0, 47.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 51.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 51.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 9.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sn2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.06200903, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2097.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20970", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20970" }, { "name": "ICSD", "value": "601596" }, { "name": "ICSD", "value": "26462" }, { "name": "ICSD", "value": "60733" }, { "name": "ICSD", "value": "60734" }, { "name": "ICSD", "value": "60735" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20970" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium manganese antimonide" ], "chemicalFormula": "NaMnSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.51497655440583, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.88421242754237, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1373627437931031, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08258342745689617, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3371810499999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2Mn2Sb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.01723239, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20970.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20971", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20971" }, { "name": "ICSD", "value": "105795" }, { "name": "ICSD", "value": "105796" }, { "name": "ICSD", "value": "658325" }, { "name": "ICSD", "value": "108711" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20971" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Platinum tin (3/1)" ], "chemicalFormula": "SnPt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 17.38403309065249, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 67.24310140283602, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.38625320749999936, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 258.0, 172.0, 172.0, 0.0, 0.0, 0.0 ], [ 172.0, 258.0, 172.0, 0.0, 0.0, 0.0 ], [ 172.0, 172.0, 258.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 71.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 71.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 71.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.3, -3.3, -3.3, 0.0, 0.0, 0.0 ], [ -3.3, 8.3, -3.3, 0.0, 0.0, 0.0 ], [ -3.3, -3.3, 8.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 201.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 201.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 201.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sn1Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.71910795, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20971.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20972", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20972" }, { "name": "ICSD", "value": "412910" }, { "name": "ICSD", "value": "163767" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20972" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium cobalt pentaindium", "Ytterbium cobalt indium (1/1/5)" ], "chemicalFormula": "YbIn5Co", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.416447994651513, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 159.03375259179435, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22218659785714273, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004848392142857261, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb1In5Co1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.801834, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20972.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20973", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20973" }, { "name": "ICSD", "value": "622026" }, { "name": "ICSD", "value": "89499" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20973" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicerium sulfide - A", "Cerium sulfide (2/3)" ], "chemicalFormula": "Ce2S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.371167076172813, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 465.5015757660307, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.416137975937501, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.378029265, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce8S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.41820243, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20973.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20975", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20975" }, { "name": "ICSD", "value": "150225" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20975" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium iridium indide (1/1/5)" ], "chemicalFormula": "CeIn5Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.90215377424122, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 169.07713667503742, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.39196465428571464, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11450884285714287, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1In5Ir1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.15842458, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20975.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20976", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20976" }, { "name": "ICSD", "value": "40619" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20976" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium iridium boride (1/2/2)" ], "chemicalFormula": "Eu(BIr)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.12787892032854, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 152.80725257625153, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6695398516666671, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012600000000000833, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3770753900000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2B4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.49887936, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20976.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20977", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20977" }, { "name": "ICSD", "value": "29338" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20977" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper tellurate(IV) - HP" ], "chemicalFormula": "CuTeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.242932949824897, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 254.43698019697385, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2222011752500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06483703974998978, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20279218999999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu4Te4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.20778845, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20977.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20978", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20978" }, { "name": "ICSD", "value": "77035" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20978" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Triholmium thallium monocarbide" ], "chemicalFormula": "Ho3TlC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.764261871908676, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 174.5867218734095, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6191011242500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.928562566000001, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0006728, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho3Tl1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.23736406, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20978.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20979", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20979" }, { "name": "ICSD", "value": "55104" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20979" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium magnesium indide" ], "chemicalFormula": "TmMgIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.833070407864803, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 224.5876113807746, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36124245000000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.111111111111111e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm3Mg3In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.63653914, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20979.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2098", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2098" }, { "name": "ICSD", "value": "102241" }, { "name": "ICSD", "value": "102242" }, { "name": "ICSD", "value": "621730" }, { "name": "ICSD", "value": "621722" }, { "name": "ICSD", "value": "621729" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2098" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium osmium (1/2)" ], "chemicalFormula": "CeOs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.545616917815869, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.2129179444553, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2447046583333332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.36e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce2Os4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.21852989, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2098.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20980", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20980" }, { "name": "ICSD", "value": "82004" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20980" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium neodymium titanate" ], "chemicalFormula": "NaNdTiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.007442134063476, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 185.10463885206983, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3554113952380953, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00486190321428559, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4465000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4285714285714286e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2Nd2Ti2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.79715811, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20980.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20982", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20982" }, { "name": "ICSD", "value": "15373" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20982" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium phyllo-heptafluorodicuprate" ], "chemicalFormula": "K3Cu2F7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.519208025452349, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 178.06480047599464, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.475681411944166, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008476034166672086, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.169256225, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K3Cu2F7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.14632732, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20982.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20983", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20983" }, { "name": "ICSD", "value": "163505" }, { "name": "ICSD", "value": "163514" }, { "name": "ICSD", "value": "163515" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20983" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Vanadium indium carbide (2/1/1)" ], "chemicalFormula": "V2InC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.043102171590821, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 107.84585266134057, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35296833093750024, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004938834999999919, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0007285125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 300.0, 78.0, 90.0, 0.0, 0.0, 0.0 ], [ 78.0, 300.0, 90.0, 0.0, 0.0, 0.0 ], [ 90.0, 90.0, 270.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 101.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 101.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 111.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.8, -0.7, -1.0, 0.0, 0.0, 0.0 ], [ -0.7, 3.8, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, -1.0, 4.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 154.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 154.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 154.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V4In2C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.02882575, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20983.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20984", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20984" }, { "name": "ICSD", "value": "98500" }, { "name": "ICSD", "value": "621352" }, { "name": "ICSD", "value": "621353" }, { "name": "ICSD", "value": "102187" }, { "name": "ICSD", "value": "621360" }, { "name": "ICSD", "value": "108251" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20984" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium indide (3/1)", "Cerium indium (3/1)" ], "chemicalFormula": "Ce3In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.960741437011804, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.63080464644017, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19815770000000033, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00429999999999886, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.762581225, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce3In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.33510117, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20984.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20985", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20985" }, { "name": "ICSD", "value": "74696" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20985" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead tantalum(II) sulfide" ], "chemicalFormula": "TaPbS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.444573122002295, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 177.8716370850234, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2081093807812504, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta2Pb2S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.62970581, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20985.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20987", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20987" }, { "name": "ICSD", "value": "152622" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20987" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium zinc stannide (1/1/1)" ], "chemicalFormula": "YZnSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.3834773487187855, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 284.0886651951113, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5975625041666669, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 135.0, 44.0, 42.0, 0.0, 0.0, 0.0 ], [ 44.0, 135.0, 42.0, -0.0, 0.0, 0.0 ], [ 42.0, 42.0, 75.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 54.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 54.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 46.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.3, -1.7, -4.2, -0.0, -0.0, -0.0 ], [ -1.7, 9.3, -4.2, 0.0, 0.0, -0.0 ], [ -4.2, -4.2, 18.0, -0.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 18.6, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 18.6, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, -0.0, 22.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.56, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y4Zn4Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.17062193, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20987.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20988", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20988" }, { "name": "ICSD", "value": "68068" }, { "name": "ICSD", "value": "6085" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20988" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium lithium hexacyanochromate(III) - HT", "Dicesium lithium hexacyanochromate(III)" ], "chemicalFormula": "Cs2LiCr(CN)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4833479051364207, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 321.53132072827503, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.28344914917374986, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13488240361979287, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8319999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.187500025, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Cs2Li1Cr1C6N6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.86150168, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20988.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2099", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2099" }, { "name": "ICSD", "value": "601302" }, { "name": "ICSD", "value": "633265" }, { "name": "ICSD", "value": "53528" }, { "name": "ICSD", "value": "53526" }, { "name": "ICSD", "value": "29302" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2099" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron sulfide", "Troilite (subcell)" ], "chemicalFormula": "FeS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.072414886160886, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.55758541888319, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5849779545312508, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26153081999999994, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0007904, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe2S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.19080719, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2099.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20990", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20990" }, { "name": "ICSD", "value": "98495" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20990" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium nitride indide (3/1/1)" ], "chemicalFormula": "Pr3InN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.954969047229736, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 131.6851783798935, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.914176848476, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2032999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.9400000000000005e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr3In1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.58015488, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20990.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20991", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20991" }, { "name": "ICSD", "value": "51658" }, { "name": "ICSD", "value": "245603" }, { "name": "ICSD", "value": "245604" }, { "name": "ICSD", "value": "245605" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20991" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium plumbate", "Barium plumbate(IV)" ], "chemicalFormula": "BaPbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.904415550529785, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 164.92133236330744, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1239864897500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0028377210000014585, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.026599999999999735, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Pb2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.89317495, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20991.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20992", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20992" }, { "name": "ICSD", "value": "98501" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20992" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium carbide indide (3/1/1)" ], "chemicalFormula": "Ce3InC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.286159061376626, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.70331753129076, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32878154375000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39110248, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce3In1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.41185167, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20992.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20994", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20994" }, { "name": "ICSD", "value": "76024" }, { "name": "ICSD", "value": "60627" }, { "name": "ICSD", "value": "603572" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20994" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tantalum(IV) oxide", "Tantalum(IV) oxide - delta", "Tantalum dioxide" ], "chemicalFormula": "TaO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.799240399678459, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 72.17013478908736, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0529239174999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07892139533331033, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ta2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.95736506, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20994.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20995", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20995" }, { "name": "ICSD", "value": "10440" }, { "name": "ICSD", "value": "610400" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20995" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium arsenide (4/3)" ], "chemicalFormula": "Eu4As3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.133849357494098, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 387.61660796263897, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2324186542857152, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8567069071428572, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu8As6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.69488653, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20995.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20996", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20996" }, { "name": "ICSD", "value": "155804" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20996" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium rhodium indium (1/1/5)" ], "chemicalFormula": "DyIn5Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.489340780843415, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 164.2076796940481, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4283585557142864, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy1In5Rh1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.55474544, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20996.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20997", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20997" }, { "name": "ICSD", "value": "59432" }, { "name": "ICSD", "value": "59433" }, { "name": "ICSD", "value": "59434" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20997" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium nickel (1/1)" ], "chemicalFormula": "InNi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.242252480294864, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 31.174481929756492, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09430635500000051, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09598487333333328, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 156.0, 110.0, 110.0, 0.0, 0.0, 0.0 ], [ 110.0, 156.0, 110.0, 0.0, 0.0, 0.0 ], [ 110.0, 110.0, 156.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 61.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 61.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 61.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 15.5, -6.4, -6.4, 0.0, 0.0, 0.0 ], [ -6.4, 15.5, -6.4, 0.0, 0.0, 0.0 ], [ -6.4, -6.4, 15.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 126.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 126.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 126.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In1Ni1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.68731159, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20997.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20998", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20998" }, { "name": "ICSD", "value": "409533" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20998" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium lithium plumbide (1/1/1)" ], "chemicalFormula": "LiCaPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.346548758338578, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 236.86712477800972, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4804653333333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6m2", "name": "Space Group" }, { "scalars": 187, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li3Ca3Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.14728518, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20998.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-20999", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-20999" }, { "name": "ICSD", "value": "98494" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-20999" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum nitride indide (3/1/1)" ], "chemicalFormula": "La3InN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.681347959059198, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 135.58525191495957, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9689773469760006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La3In1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.2962384, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-20999.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21" }, { "name": "ICSD", "value": "181068" }, { "name": "ICSD", "value": "52749" }, { "name": "ICSD", "value": "162254" }, { "name": "ICSD", "value": "619183" }, { "name": "ICSD", "value": "44728" }, { "name": "ICSD", "value": "44349" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium - HP", "Calcium", "Calcium - IV, HP", "Calcium - A2", "Calcium - HT", "Calcium - beta" ], "chemicalFormula": "Ca", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5796868592481514, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 337.0342849215716, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013583329999999894, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013583329999999894, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.375e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.0, 20.0, 20.0, 0.0, 0.0, -0.0 ], [ 20.0, 6.0, 20.0, -0.0, 0.0, 0.0 ], [ 20.0, 20.0, 6.0, 0.0, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, 13.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 13.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, 13.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -42.2, 32.1, 32.1, -0.0, 0.0, -0.0 ], [ 32.1, -42.2, 32.1, -0.0, 0.0, 0.0 ], [ 32.1, 32.1, -42.2, 0.0, -0.0, -0.0 ], [ 0.0, -0.0, 0.0, 76.2, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 76.2, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 0.0, 76.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 4.92, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -5.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.88093424, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-210", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-210" }, { "name": "ICSD", "value": "58659" }, { "name": "ICSD", "value": "409902" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-210" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium lithium (1/4)", "Barium tetralithium" ], "chemicalFormula": "BaLi4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.84911297245981, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 889.5293097494161, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009446032000000078, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009446032000000049, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3066666666666666e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba6Li24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.08994036, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-210.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21000", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21000" }, { "name": "ICSD", "value": "106818" }, { "name": "ICSD", "value": "150883" }, { "name": "ICSD", "value": "57227" }, { "name": "ICSD", "value": "657648" }, { "name": "ICSD", "value": "629778" }, { "name": "ICSD", "value": "629782" }, { "name": "ICSD", "value": "629783" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21000" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium germanium manganese (1/2/2)", "Dysprosium manganese germanide (1/2/2)" ], "chemicalFormula": "Dy(MnGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.227310616339757, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.29658552823972, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.47946737455172295, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8144296799999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy1Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.56070026, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21000.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21001", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21001" }, { "name": "ICSD", "value": "637769" }, { "name": "ICSD", "value": "52766" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21001" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ruthenium yttrium germanide (2/1/2)", "Yttrium ruthenium germanide (1/2/2)" ], "chemicalFormula": "Y(GeRu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.010455280120334, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.44879857971367, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.653011844000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y1Ge2Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.51250146, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21001.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21002", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21002" }, { "name": "ICSD", "value": "412431" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21002" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum rhodium indium (1/1/2)" ], "chemicalFormula": "LaIn2Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.255861950289114, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 189.64853036213967, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6718764706250004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2In4Rh2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.81130989, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21002.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21003", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21003" }, { "name": "ICSD", "value": "69098" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21003" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Diyttrium catena-dicarbidorhenate(II)" ], "chemicalFormula": "Y2ReC2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.687495419233635, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 335.27470460488047, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.41894823549999954, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 234.0, 77.0, 56.0, 0.0, 0.0, 0.0 ], [ 77.0, 217.0, 64.0, 0.0, 0.0, 0.0 ], [ 56.0, 64.0, 270.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 52.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 65.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 89.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.9, -1.6, -0.7, 0.0, 0.0, 0.0 ], [ -1.6, 5.4, -1.0, 0.0, 0.0, 0.0 ], [ -0.7, -1.0, 4.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y8Re4C8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -183.70246878, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21003.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21005", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21005" }, { "name": "ICSD", "value": "104048" }, { "name": "ICSD", "value": "635828" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21005" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium indium (1/1)" ], "chemicalFormula": "GdIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.059249866797131, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.057264711433, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5146466125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.59485115, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd1In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.85052116, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21005.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21006", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21006" }, { "name": "ICSD", "value": "68146" }, { "name": "ICSD", "value": "610005" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21006" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium nickel arsenide (1/2/2)" ], "chemicalFormula": "Ce(NiAs)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.122357631939346, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.27802320028614, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7965882700000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006216455999999759, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00023072000000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Ni2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.7936574, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21006.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21007", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21007" }, { "name": "ICSD", "value": "416899" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21007" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium platinum stannide (1/1/1) - HP" ], "chemicalFormula": "SmSnPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.256015438896394, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.42236811645733, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0726619766666659, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6444444444444445e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm3Sn3Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.00149481, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21007.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21008", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21008" }, { "name": "ICSD", "value": "104162" }, { "name": "ICSD", "value": "637356" }, { "name": "ICSD", "value": "637358" }, { "name": "ICSD", "value": "600112" }, { "name": "ICSD", "value": "53745" }, { "name": "ICSD", "value": "637362" }, { "name": "ICSD", "value": "637364" }, { "name": "ICSD", "value": "607999" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21008" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium germanium nickel (0.5/0.5/3)", "Nickel germanide (3/1)", "Germanium nickel (1/3)" ], "chemicalFormula": "Ni3Ge", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.008467352821835, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 45.84681903848295, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.29182240375000035, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 253.0, 135.0, 135.0, 0.0, 0.0, 0.0 ], [ 135.0, 253.0, 135.0, 0.0, 0.0, 0.0 ], [ 135.0, 135.0, 253.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 107.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 107.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 107.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.3, -2.2, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, 6.3, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, -2.2, 6.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.44, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni3Ge1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.12144439, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21008.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21009", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21009" }, { "name": "ICSD", "value": "27109" }, { "name": "ICSD", "value": "107687" }, { "name": "ICSD", "value": "631657" }, { "name": "ICSD", "value": "631658" }, { "name": "ICSD", "value": "631659" }, { "name": "ICSD", "value": "631661" }, { "name": "ICSD", "value": "631663" }, { "name": "ICSD", "value": "657616" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21009" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium(II) selenide", "Europium selenide (1/1)" ], "chemicalFormula": "EuSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.527822726925753, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.74214203325829, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.033229986796875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05329999999999968, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.50056815, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu1Se1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.86753464, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21009.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21010", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21010" }, { "name": "ICSD", "value": "419477" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21010" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium ruthenium stannide (1/1/1)" ], "chemicalFormula": "PrSnRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.592906397510573, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 278.8047970928866, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5062297608333329, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr4Sn4Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.29409615, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21010.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21011", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21011" }, { "name": "ICSD", "value": "43883" }, { "name": "ICSD", "value": "609996" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21011" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium arsenide (4/3)" ], "chemicalFormula": "Ce4As3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.390066044454869, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 352.8799273095828, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1886553192857139, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.028575221428571496, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4837374642857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce8As6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.11201828, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21011.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21012", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21012" }, { "name": "ICSD", "value": "43338" }, { "name": "ICSD", "value": "43679" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21012" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Rhodium silicide (5/3)" ], "chemicalFormula": "Si3Rh5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.143194897892805, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.49599530055238, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7557672374999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 250.0, 142.0, 182.0, 0.0, 0.0, 0.0 ], [ 142.0, 236.0, 181.0, 0.0, 0.0, 0.0 ], [ 182.0, 181.0, 357.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 94.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 114.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 77.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.2, -2.4, -2.4, 0.0, 0.0, 0.0 ], [ -2.4, 7.8, -2.7, 0.0, 0.0, 0.0 ], [ -2.4, -2.7, 5.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 199.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 191.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 206.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.61, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Si6Rh10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.13698894, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21012.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21013", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21013" }, { "name": "ICSD", "value": "1000" }, { "name": "ICSD", "value": "1001" }, { "name": "ICSD", "value": "10179" }, { "name": "ICSD", "value": "60540" }, { "name": "ICSD", "value": "60541" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21013" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium lithium hexacyanoferrate(III)" ], "chemicalFormula": "Cs2LiFe(CN)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.670388263920989, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 301.40387856466384, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.27059332354874943, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10384635174479317, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06250044375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Cs2Li1Fe1C6N6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -119.47828236, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21013.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21014", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21014" }, { "name": "ICSD", "value": "103349" }, { "name": "ICSD", "value": "103350" }, { "name": "ICSD", "value": "630101" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21014" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium palladium tin (1/2/1)" ], "chemicalFormula": "DySnPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.438094446156459, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 78.59569178569137, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8819784325000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy1Sn1Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.48212454, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21014.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21015", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21015" }, { "name": "ICSD", "value": "153571" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21015" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium copper antimonide (1/1/2)" ], "chemicalFormula": "HoCuSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.624596147191928, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.75187488261858, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5924305812499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho2Cu2Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.59484619, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21015.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21017", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21017" }, { "name": "ICSD", "value": "56408" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21017" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium lead carbide (3/1/1)" ], "chemicalFormula": "Y3PbC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.774896949055266, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.10185173383897, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5693270997500008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.660000000000001e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 165.0, 32.0, 32.0, 0.0, 0.0, 0.0 ], [ 32.0, 165.0, 32.0, 0.0, 0.0, 0.0 ], [ 32.0, 32.0, 165.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 53.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 53.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 53.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.5, -1.0, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, 6.5, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, -1.0, 6.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y3Pb1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.17695751, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21017.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21019", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21019" }, { "name": "ICSD", "value": "43268" }, { "name": "ICSD", "value": "603366" }, { "name": "ICSD", "value": "43270" }, { "name": "ICSD", "value": "95399" }, { "name": "ICSD", "value": "95400" }, { "name": "ICSD", "value": "625930" }, { "name": "ICSD", "value": "625932" }, { "name": "ICSD", "value": "625936" }, { "name": "ICSD", "value": "625937" }, { "name": "ICSD", "value": "625938" }, { "name": "ICSD", "value": "600693" }, { "name": "ICSD", "value": "625944" }, { "name": "ICSD", "value": "625946" }, { "name": "ICSD", "value": "625941" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21019" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron(II) dichromium(III) sulfide", "Iron(II) chromium(III) sulfide (1/2/4)", "Iron chromium sulfide (1/2/4)", "Iron dichromium sulfide", "Daubreelite", "Dichromium iron sulfide", "Chromium iron sulfide (2/1/4)" ], "chemicalFormula": "Cr2FeS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.815453016137956, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 250.76792276444255, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9256325201785712, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09955533857142829, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4082523285714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4Fe2S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.15048291, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21019.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2102", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2102" }, { "name": "ICSD", "value": "42378" }, { "name": "ICSD", "value": "42379" }, { "name": "ICSD", "value": "637573" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2102" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium germanide (1/1) - HT", "Praseodymium germanide (1/1)", "Praseodymium germanide (1/1) - LT" ], "chemicalFormula": "PrGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.824056025302273, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 207.85537691852602, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8358666212500001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00026909124999985323, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.29156547, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2102.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21020", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21020" }, { "name": "ICSD", "value": "647477" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21020" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium uranate(IV)" ], "chemicalFormula": "Sr2UO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.284478145825306, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 126.10746622952232, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2774568428571436, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14501689799999795, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26677762857142856, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2U1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.53740141, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21020.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21021", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21021" }, { "name": "ICSD", "value": "600386" }, { "name": "ICSD", "value": "16316" }, { "name": "ICSD", "value": "603589" }, { "name": "ICSD", "value": "654967" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21021" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Molybdenum selenide (3/4)", "Molybdenum(II/III) selenide (3/4)" ], "chemicalFormula": "Mo3Se4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.525662583044881, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 307.21812913077054, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5096974841964287, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06462187357142923, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mo6Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.22560849, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21021.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21022", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21022" }, { "name": "ICSD", "value": "98496" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21022" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium nitride indide (3/1/1)" ], "chemicalFormula": "Nd3InN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.281086691421648, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.06835476405055, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.947383683476, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20389999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd3In1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.71123592, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21022.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21023", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21023" }, { "name": "ICSD", "value": "160572" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21023" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium tin carbide (3/1/2)" ], "chemicalFormula": "Ti3SnC2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.906541506990835, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 160.996445713821, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7797995170833332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.325e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 328.0, 90.0, 76.0, 0.0, 0.0, 0.0 ], [ 90.0, 328.0, 76.0, 0.0, 0.0, 0.0 ], [ 76.0, 76.0, 289.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 103.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 103.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 119.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.4, -0.8, -0.7, 0.0, 0.0, -0.0 ], [ -0.8, 3.4, -0.7, 0.0, 0.0, -0.0 ], [ -0.7, -0.7, 3.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.7, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 9.7, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 8.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 158.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 158.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 159.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti6Sn2C4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.66745041, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21023.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21024", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21024" }, { "name": "ICSD", "value": "410402" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21024" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium palladium indium (1/1/2)" ], "chemicalFormula": "SrIn2Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.944861701006159, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 202.6046070267086, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6136264050000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2In4Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.50865024, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21024.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21025", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21025" }, { "name": "ICSD", "value": "79871" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21025" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium copper oxide (1/1/2.5)" ], "chemicalFormula": "Nd2Cu2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.471305682663673, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 220.28766848777784, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4669452884722225, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06964481388889254, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Cu4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -122.19968728, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21025.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21026", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21026" }, { "name": "ICSD", "value": "107090" }, { "name": "ICSD", "value": "106805" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21026" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium lithium platinum (1/2/1)", "Lithium platinum indium (2/1/1)" ], "chemicalFormula": "Li2InPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.26869118099862, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 65.02310005634178, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5801212725, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li2In1Pt1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.91460217, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21026.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21027", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21027" }, { "name": "ICSD", "value": "408880" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21027" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium platinum indium (1/1/2)" ], "chemicalFormula": "CaIn2Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.273733590169053, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 186.569983428047, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7026556200000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.63875e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 93.0, 48.0, 63.0, 0.0, 0.0, 0.0 ], [ 48.0, 95.0, 49.0, 0.0, 0.0, 0.0 ], [ 63.0, 49.0, 98.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 26.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 52.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 30.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 20.4, -4.8, -10.7, 0.0, 0.0, 0.0 ], [ -4.8, 15.4, -4.6, 0.0, 0.0, 0.0 ], [ -10.7, -4.6, 19.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 38.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 19.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 33.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.75, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca2In4Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.6145824, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21027.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21028", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21028" }, { "name": "ICSD", "value": "76824" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21028" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium thallium carbide (3/1/1)" ], "chemicalFormula": "Er3TlC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.913657609236433, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.49203892311357, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6274576462500001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8719374932631578, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.346e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er3Tl1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.16386137, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21028.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21029", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21029" }, { "name": "ICSD", "value": "107088" }, { "name": "ICSD", "value": "106802" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21029" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium palladium indium (2/1/1)", "Indium lithium palladium (1/2/1)" ], "chemicalFormula": "Li2InPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.893015778154478, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 66.25231049827431, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5006904800000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li2In1Pd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.71477312, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21029.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2103", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2103" }, { "name": "ICSD", "value": "611744" }, { "name": "ICSD", "value": "56266" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2103" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gold copper (3/1)", "Auricupride" ], "chemicalFormula": "CuAu3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 16.319278328490253, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 66.5919501022077, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.015209122500000394, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0072711949999999526, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 165.0, 133.0, 133.0, 0.0, 0.0, 0.0 ], [ 133.0, 165.0, 133.0, 0.0, 0.0, 0.0 ], [ 133.0, 133.0, 165.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 41.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 41.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 21.6, -9.6, -9.6, 0.0, 0.0, 0.0 ], [ -9.6, 21.6, -9.6, 0.0, 0.0, 0.0 ], [ -9.6, -9.6, 21.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 143.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 143.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 143.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.14, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cu1Au3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.98232228, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2103.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21030", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21030" }, { "name": "ICSD", "value": "150657" }, { "name": "ICSD", "value": "182427" }, { "name": "ICSD", "value": "169006" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21030" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tin titanium (1/3)", "Titanium tin (3/1)" ], "chemicalFormula": "Ti3Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.038703556229969, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.2619664471051, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.29525133249999946, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 103.0, 172.0, 72.0, 0.0, 0.0, 0.0 ], [ 172.0, 103.0, 72.0, 0.0, 0.0, 0.0 ], [ 72.0, 72.0, 217.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 27.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -34.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -5.0, 9.5, -1.5, 0.0, 0.0, 0.0 ], [ 9.5, -5.0, -1.5, 0.0, 0.0, 0.0 ], [ -1.5, -1.5, 5.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 36.9, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 36.9, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, -0.0, -29.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 166.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -4.67, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti6Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.76997254, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21030.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21031", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21031" }, { "name": "ICSD", "value": "108178" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21031" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palladium lead carbide (3/1/1)" ], "chemicalFormula": "Pd3PbC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.254484700850776, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 79.44846689431476, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18297550825000072, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4301331282500005, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3999999999999998e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pd3Pb1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.52895146, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21031.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21032", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21032" }, { "name": "ICSD", "value": "411228" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21032" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium platinum indium (1/1/2)" ], "chemicalFormula": "BaIn2Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.44726042568723, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 220.97126687208964, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6435451949999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.69625e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2In4Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.99789458, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21032.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21033", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21033" }, { "name": "ICSD", "value": "81760" }, { "name": "ICSD", "value": "53662" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21033" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum palladium germanide (1/2/2)" ], "chemicalFormula": "La(GePd)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.300323915328098, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 99.4334854979806, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8616274935, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1Ge2Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.82487684, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21033.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21035", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21035" }, { "name": "ICSD", "value": "77235" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21035" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead scandium carbide (1/3/1)" ], "chemicalFormula": "Sc3PbC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.178614492161717, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 95.1606585603785, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6791545637499994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4000000000000003e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 208.0, 42.0, 42.0, 0.0, 0.0, 0.0 ], [ 42.0, 208.0, 42.0, 0.0, 0.0, 0.0 ], [ 42.0, 42.0, 208.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 72.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 72.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 72.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.2, -0.9, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, 5.2, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, -0.9, 5.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc3Pb1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.31286589, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21035.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21037", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21037" }, { "name": "ICSD", "value": "41899" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21037" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron diuranium sulfide" ], "chemicalFormula": "U2FeS5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.685312934063561, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 299.13453028417064, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.524309015039063, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07542554234375043, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0005000000000006111, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7107041625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Fe2S10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -121.13254108, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21037.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21038", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21038" }, { "name": "ICSD", "value": "154648" }, { "name": "ICSD", "value": "99076" }, { "name": "ICSD", "value": "154646" }, { "name": "ICSD", "value": "154647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21038" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium manganese gallium silicide (3/3/2/1)", "Dysprosium manganese silicon gallium (3/3/1/2)" ], "chemicalFormula": "Dy3Mn3Ga2Si", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.919410428854297, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 171.90491620048692, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34723490601532425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11963434431034514, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.819038, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Dy3Mn3Ga2Si1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.88770208, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21038.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21039", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21039" }, { "name": "ICSD", "value": "77865" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21039" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead sulfide - HP" ], "chemicalFormula": "PbS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.145993433268984, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.77352875223533, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6195201120312501, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25509787000000017, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00317155, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pb1S1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.40360213, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21039.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2104", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2104" }, { "name": "ICSD", "value": "611552" }, { "name": "ICSD", "value": "611536" }, { "name": "ICSD", "value": "603012" }, { "name": "ICSD", "value": "611527" }, { "name": "ICSD", "value": "611534" }, { "name": "ICSD", "value": "611535" }, { "name": "ICSD", "value": "44080" }, { "name": "ICSD", "value": "603025" }, { "name": "ICSD", "value": "611549" }, { "name": "ICSD", "value": "611540" }, { "name": "ICSD", "value": "611545" }, { "name": "ICSD", "value": "611524" }, { "name": "ICSD", "value": "611547" }, { "name": "ICSD", "value": "44125" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2104" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium arsenide (1/1)" ], "chemicalFormula": "UAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.708918606095262, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.52651526420398, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7116625950000008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25331245, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.37573404, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2104.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21040", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21040" }, { "name": "ICSD", "value": "53483" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21040" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron zirconium germanium (3/2/1)" ], "chemicalFormula": "Zr2Fe3Ge", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.8245744558280395, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.37894114792897, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45129458166666697, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012800000000000367, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6766838583333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 305.0, 94.0, 88.0, 0.0, 0.0, 0.0 ], [ 94.0, 305.0, 88.0, 0.0, 0.0, 0.0 ], [ 88.0, 88.0, 273.0, 0.0, -0.0, 0.0 ], [ -0.0, -0.0, 0.0, 69.0, 0.0, 0.0 ], [ -0.0, -0.0, -0.0, 0.0, 69.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, -0.0, 106.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.8, -0.9, -0.9, -0.0, -0.0, -0.0 ], [ -0.9, 3.8, -0.9, 0.0, -0.0, -0.0 ], [ -0.9, -0.9, 4.3, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 14.4, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 14.4, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 9.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 158.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 158.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 158.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 90.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4Fe6Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -99.62292081, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21040.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21041", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21041" }, { "name": "ICSD", "value": "245293" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21041" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium tetrairon dodecaphosphide" ], "chemicalFormula": "Tb(FeP3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.3157616987830085, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 235.531732289214, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.598192944929972, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.470588235294118e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb1Fe4P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.50221221, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21041.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21042", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21042" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21042" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Te4Pt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.645659725169203, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 237.96151741911697, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21571620285714285, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5965432971428575, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007299999999999862, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Te4Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.22417679, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21042.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21043", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21043" }, { "name": "ICSD", "value": "49591" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21043" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium lead fluoride" ], "chemicalFormula": "RbPbF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.052776425476635, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 114.91286923901944, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7688536937140005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.033119255999999986, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0444999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb1Pb1F3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.77142501, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21043.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21044", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21044" }, { "name": "ICSD", "value": "82548" }, { "name": "ICSD", "value": "82549" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21044" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium rhodium germanide (1/1/1)" ], "chemicalFormula": "NdGeRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.704620441330526, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 244.01734402016945, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8957747624999991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Ge4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.70433115, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21044.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21045", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21045" }, { "name": "ICSD", "value": "86731" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21045" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium silver germanide (1/1/1)" ], "chemicalFormula": "DyAgGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.764740803966976, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 194.9556110310841, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4186442961111112, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2389120788888892, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy3Ag3Ge3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.92875474, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21045.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21046", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21046" }, { "name": "ICSD", "value": "53660" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21046" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium iridium germanide (1/2/2)" ], "chemicalFormula": "U(GeIr)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.30291414767389, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 89.13337311642427, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4149544669999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07106542053571374, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.50330284, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Ge2Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.34771502, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21046.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21048", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21048" }, { "name": "ICSD", "value": "42080" }, { "name": "ICSD", "value": "42081" }, { "name": "ICSD", "value": "42082" }, { "name": "ICSD", "value": "626502" }, { "name": "ICSD", "value": "659681" }, { "name": "ICSD", "value": "626498" }, { "name": "ICSD", "value": "43247" }, { "name": "ICSD", "value": "53200" }, { "name": "ICSD", "value": "53201" }, { "name": "ICSD", "value": "626514" }, { "name": "ICSD", "value": "76028" }, { "name": "ICSD", "value": "42079" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21048" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium phosphide" ], "chemicalFormula": "CrP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.66987302083675, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 97.19772179354125, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5502694377976187, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.57710227, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21048.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21049", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21049" }, { "name": "ICSD", "value": "104066" }, { "name": "ICSD", "value": "104067" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21049" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium magnesium (1/2)" ], "chemicalFormula": "GdMg2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.432037621622692, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 154.25796054136538, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09873306666666674, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5346025, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd2Mg4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.16610903, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21049.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2105", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2105" }, { "name": "ICSD", "value": "53041" }, { "name": "ICSD", "value": "638925" }, { "name": "ICSD", "value": "638913" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2105" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium silicon (3/2)", "Hafnium silicide (3/2)" ], "chemicalFormula": "Hf3Si2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.827436826269633, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.47284967310983, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8034006019999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 198.0, 102.0, 102.0, 0.0, 0.0, 0.0 ], [ 102.0, 292.0, 61.0, 0.0, 0.0, 0.0 ], [ 102.0, 61.0, 292.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 89.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 115.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 115.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.2, -2.1, -2.1, 0.0, 0.0, 0.0 ], [ -2.1, 4.2, -0.2, 0.0, 0.0, 0.0 ], [ -2.1, -0.2, 4.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 145.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 144.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf6Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.45991955, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2105.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21050", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21050" }, { "name": "ICSD", "value": "103680" }, { "name": "ICSD", "value": "634017" }, { "name": "ICSD", "value": "634018" }, { "name": "ICSD", "value": "634007" }, { "name": "ICSD", "value": "633998" }, { "name": "ICSD", "value": "634000" }, { "name": "ICSD", "value": "634002" }, { "name": "ICSD", "value": "634003" }, { "name": "ICSD", "value": "634004" }, { "name": "ICSD", "value": "634006" }, { "name": "ICSD", "value": "150487" }, { "name": "ICSD", "value": "634010" }, { "name": "ICSD", "value": "150653" }, { "name": "ICSD", "value": "103679" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21050" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron uranium (2/1)" ], "chemicalFormula": "UFe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.699602437671816, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.7793743076514, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1112081766666672, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012299999999999756, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2373575, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U2Fe4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.10004225, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21050.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21051", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21051" }, { "name": "ICSD", "value": "405049" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21051" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium platinum indium" ], "chemicalFormula": "EuInPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.622567293716928, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 288.7989120069767, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8550130950000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025100000000000122, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.33060885, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu4In4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.61208184, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21051.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21052", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21052" }, { "name": "ICSD", "value": "658297" }, { "name": "ICSD", "value": "54484" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21052" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium palladium terbium (1/2/2)", "Terbium palladium indium (2/2/1)" ], "chemicalFormula": "Tb2InPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.496441014953366, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 225.74611236067932, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8790599436666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4In2Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.43122767, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21052.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21053", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21053" }, { "name": "ICSD", "value": "89093" }, { "name": "ICSD", "value": "79926" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21053" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium iron phosphide (1/4/12)" ], "chemicalFormula": "U(FeP3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.9058949450490035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.23801377984, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5474698948319334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.008235405882352942, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Fe4P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -119.30762029, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21053.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21054", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21054" }, { "name": "ICSD", "value": "419193" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21054" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium palladium stannide (1/1/1)" ], "chemicalFormula": "PrSnPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.505998444165215, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 214.37333960247184, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9060248033333325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.148888888888889e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr3Sn3Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.03636733, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21054.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21055", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21055" }, { "name": "ICSD", "value": "20245" }, { "name": "ICSD", "value": "621199" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21055" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium germanium (1/2)", "Cerium germanide (1/2)" ], "chemicalFormula": "CeGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.9509093992098645, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 136.35947145321367, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5727194583333338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24041705, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.80790669, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21055.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21057", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21057" }, { "name": "ICSD", "value": "53665" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21057" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum platinum germanide (1/2/2)" ], "chemicalFormula": "La(GePt)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.137878750401226, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 100.53890947646266, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8800419194999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09851214650000095, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1Ge2Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.68116073, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21057.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21058", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21058" }, { "name": "ICSD", "value": "106306" }, { "name": "ICSD", "value": "77036" }, { "name": "ICSD", "value": "657357" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21058" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium manganese carbide (1/3/1)", "Manganese indium carbide (3/1/1)" ], "chemicalFormula": "Mn3InC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.717119298114031, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 130.28483610789522, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3394220774224146, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4085022171847843, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.37688412, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn3In1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.72797633, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21058.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21061", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21061" }, { "name": "ICSD", "value": "415946" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21061" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium palladium antimonide" ], "chemicalFormula": "GdSbPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.169641730787497, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 139.59575196316084, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0938020166666658, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.341513116666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2Sb2Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.35627645, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21061.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21062", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21062" }, { "name": "ICSD", "value": "95003" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21062" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium manganese(I) germanide - HT" ], "chemicalFormula": "YbMnGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.394026884007362, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 178.40827923550108, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32847829101532494, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11821868012451997, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.226353722222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb3Mn3Ge3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.88852508, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21062.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21063", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21063" }, { "name": "ICSD", "value": "38354" }, { "name": "ICSD", "value": "651339" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21063" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium sulfide (4/3)" ], "chemicalFormula": "U4S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.04293981895473, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 157.63561583759417, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1538536303125002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30539007500000004, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4047270571428572, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U4S3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.6475842, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21063.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21064", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21064" }, { "name": "ICSD", "value": "79571" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21064" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium nickel boride carbide (1/2/2/1)" ], "chemicalFormula": "EuNi2B2C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.4493870313641315, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 67.5378916483378, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3587216311805553, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021600000000000286, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.14346835, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Eu1Ni2B2C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.60070419, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21064.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21065", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21065" }, { "name": "ICSD", "value": "24800" }, { "name": "ICSD", "value": "648131" }, { "name": "ICSD", "value": "30692" }, { "name": "ICSD", "value": "30693" }, { "name": "ICSD", "value": "30694" }, { "name": "ICSD", "value": "30695" }, { "name": "ICSD", "value": "24333" }, { "name": "ICSD", "value": "648132" }, { "name": "ICSD", "value": "30333" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21065" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silicon phosphide (1/2)", "Silicon phosphide (1/2) - II" ], "chemicalFormula": "SiP2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1627970395274545, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 189.07737506882708, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11073193289682474, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018978816666667342, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00024305833333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Si4P8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.27170061, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21065.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21066", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21066" }, { "name": "ICSD", "value": "85947" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21066" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tantalum manganese phosphide (1/1/1)" ], "chemicalFormula": "TaMnP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.307082836879662, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 156.76223588423468, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7738019089915156, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28904966666666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta4Mn4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.95748899, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21066.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21067", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21067" }, { "name": "ICSD", "value": "103009" }, { "name": "ICSD", "value": "601319" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21067" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper indium scandium (2/1/1)" ], "chemicalFormula": "ScInCu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.198631429904067, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 66.17257969415294, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3189169949999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc1In1Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.52534741, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21067.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21068", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21068" }, { "name": "ICSD", "value": "414232" }, { "name": "ICSD", "value": "619376" }, { "name": "ICSD", "value": "58686" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21068" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium diindide", "Calcium indium (1/2)" ], "chemicalFormula": "CaIn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.394319500809576, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 166.05267614251542, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4486458433333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca2In4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.57552604, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21068.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21069", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21069" }, { "name": "ICSD", "value": "88063" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21069" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium ruthenium silicide (1/1/1)" ], "chemicalFormula": "YSiRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.660669367206861, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.4552369307285, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8269062116666662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 218.0, 84.0, 89.0, 0.0, 0.0, 0.0 ], [ 84.0, 167.0, 128.0, 0.0, 0.0, 0.0 ], [ 89.0, 128.0, 188.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 68.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 77.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 47.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.9, -1.7, -1.6, 0.0, 0.0, 0.0 ], [ -1.7, 12.9, -7.9, 0.0, 0.0, 0.0 ], [ -1.6, -7.9, 11.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.91, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y4Si4Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.5647102, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21069.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21070", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21070" }, { "name": "ICSD", "value": "53733" }, { "name": "ICSD", "value": "637303" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21070" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Germanium neodymium platinum (2/1/2)", "Neodymium platinum germanide (1/2/2)" ], "chemicalFormula": "Nd(GePt)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.518962348487229, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 97.98206340718829, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8447721149999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd1Ge2Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.34580032, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21070.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21071", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21071" }, { "name": "ICSD", "value": "109330" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21071" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dieuropmium dioxide sulfide" ], "chemicalFormula": "Eu2SO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.749022158562694, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.54122095799777, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8566997133125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.39991588, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2S1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.83754345, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21071.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21073", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21073" }, { "name": "ICSD", "value": "88161" }, { "name": "ICSD", "value": "88166" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21073" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium iridium germanide (1/1/1)" ], "chemicalFormula": "HoGeIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.652022800305607, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 225.63303398253217, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9342623041666656, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho4Ge4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.48927347, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21073.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21075", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21075" }, { "name": "ICSD", "value": "159873" }, { "name": "ICSD", "value": "617997" }, { "name": "ICSD", "value": "617998" }, { "name": "ICSD", "value": "618000" }, { "name": "ICSD", "value": "618001" }, { "name": "ICSD", "value": "618002" }, { "name": "ICSD", "value": "618003" }, { "name": "ICSD", "value": "618004" }, { "name": "ICSD", "value": "618005" }, { "name": "ICSD", "value": "618008" }, { "name": "ICSD", "value": "618009" }, { "name": "ICSD", "value": "618010" }, { "name": "ICSD", "value": "618011" }, { "name": "ICSD", "value": "618012" }, { "name": "ICSD", "value": "618013" }, { "name": "ICSD", "value": "618015" }, { "name": "ICSD", "value": "618016" }, { "name": "ICSD", "value": "618017" }, { "name": "ICSD", "value": "618018" }, { "name": "ICSD", "value": "618020" }, { "name": "ICSD", "value": "658336" }, { "name": "ICSD", "value": "181793" }, { "name": "ICSD", "value": "658398" }, { "name": "ICSD", "value": "108134" }, { "name": "ICSD", "value": "22262" }, { "name": "ICSD", "value": "180600" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21075" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium carbide (1/1)" ], "chemicalFormula": "HfC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.574160109101905, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 25.1574517966225, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9423055418749993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 496.0, 106.0, 106.0, 0.0, 0.0, 0.0 ], [ 106.0, 496.0, 106.0, 0.0, 0.0, 0.0 ], [ 106.0, 106.0, 496.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 171.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 171.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 171.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.2, -0.4, -0.4, 0.0, 0.0, 0.0 ], [ -0.4, 2.2, -0.4, 0.0, 0.0, 0.0 ], [ -0.4, -0.4, 2.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 236.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 236.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 179.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 236.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.06415926, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21075.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21076", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21076" }, { "name": "ICSD", "value": "76825" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21076" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium rhodium carbide (1/3/1)" ], "chemicalFormula": "EuRh3C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.42184044858309, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.31511723736952, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20861106874999963, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03346173825000065, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008300000000000196, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.28515314, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1Rh3C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.62785844, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21076.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21077", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21077" }, { "name": "ICSD", "value": "85600" }, { "name": "ICSD", "value": "636819" }, { "name": "ICSD", "value": "658582" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21077" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum nickel germanide (1/1/2)" ], "chemicalFormula": "LaNiGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.269822194694491, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 156.63758853387648, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7771413031249992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Ni2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.11393215, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21077.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21078", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21078" }, { "name": "ICSD", "value": "631986" }, { "name": "ICSD", "value": "23405" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21078" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron germanium (3/1)" ], "chemicalFormula": "Fe3Ge", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.274267064397868, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 96.40006353365095, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09298787375000117, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00646687999999962, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.607667925, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 284.0, 140.0, 94.0, 0.0, 0.0, 0.0 ], [ 140.0, 284.0, 94.0, 0.0, 0.0, 0.0 ], [ 94.0, 94.0, 296.0, -0.0, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, 51.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 51.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 72.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.8, -2.1, -0.9, -0.0, -0.0, -0.0 ], [ -2.1, 4.8, -0.9, -0.0, -0.0, -0.0 ], [ -0.9, -0.9, 3.9, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 19.8, -0.0, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, 19.8, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 13.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 169.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 168.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 169.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe6Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.7555703, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21078.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21079", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21079" }, { "name": "ICSD", "value": "53897" }, { "name": "ICSD", "value": "53898" }, { "name": "ICSD", "value": "637754" }, { "name": "ICSD", "value": "637757" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21079" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Germanium ruthenium terbium (2/2/1)", "Ruthenium terbium germanide (2/1/2)" ], "chemicalFormula": "Tb(GeRu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.2953611923597, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.45438297045047, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6571462613333339, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb1Ge2Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.69157689, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21079.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2108", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2108" }, { "name": "ICSD", "value": "44386" }, { "name": "ICSD", "value": "652420" }, { "name": "ICSD", "value": "652424" }, { "name": "ICSD", "value": "62591" }, { "name": "ICSD", "value": "652413" }, { "name": "ICSD", "value": "168415" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2108" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium silicide (5/3)", "Silicon titanium (3/5)" ], "chemicalFormula": "Ti5Si3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.335194386782498, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 247.89489573664665, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7659917447916671, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 281.0, 110.0, 52.0, 0.0, 0.0, 0.0 ], [ 110.0, 281.0, 52.0, 0.0, 0.0, 0.0 ], [ 52.0, 52.0, 267.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 93.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 93.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 86.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.3, -1.6, -0.5, 0.0, 0.0, 0.0 ], [ -1.6, 4.3, -0.5, 0.0, 0.0, 0.0 ], [ -0.5, -0.5, 4.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 139.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 94.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 94.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 140.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti10Si6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -123.78945189, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2108.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21080", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21080" }, { "name": "ICSD", "value": "641594" }, { "name": "ICSD", "value": "603287" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21080" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum nickel stannide (1/2/2)" ], "chemicalFormula": "La(NiSn)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.775115802607681, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 105.44260187549877, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5206102534999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1Ni2Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.10222677, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21080.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21081", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21081" }, { "name": "ICSD", "value": "84184" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21081" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium nickel boride (1/1/4)" ], "chemicalFormula": "ScNiB4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.618386149003402, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 211.2617299124995, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5649115273611116, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc4Ni4B16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -168.84481507, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21081.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21082", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21082" }, { "name": "ICSD", "value": "55931" }, { "name": "ICSD", "value": "629812" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21082" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium ruthenium germanide (1/2/2)" ], "chemicalFormula": "Dy(GeRu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.402179294698785, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.05805782428943, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6510553219999992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy1Ge2Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.63365451, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21082.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21084", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21084" }, { "name": "ICSD", "value": "411505" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21084" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Platinum indium gallium oxide (1/6/2/8)" ], "chemicalFormula": "In6Ga2PtO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.282410143765264, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 262.55039276639883, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8014904811764705, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5671999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "In6Ga2Pt1O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.93711985, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21084.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21085", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21085" }, { "name": "ICSD", "value": "648716" }, { "name": "ICSD", "value": "105659" }, { "name": "ICSD", "value": "105660" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21085" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palladium plutonium (3/1)" ], "chemicalFormula": "PuPd3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.050001352467111, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 71.6716517784604, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5653973967187493, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.14110605, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.11157279, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21085.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21086", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21086" }, { "name": "ICSD", "value": "333" }, { "name": "ICSD", "value": "23526" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21086" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diiron tetrathiogermanate", "Iron tetrathiogermanate" ], "chemicalFormula": "Fe2GeS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.681125417948434, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 443.54108465043305, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6539247662500013, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1624676093749997, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40439999999999987, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe8Ge4S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.91980805, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21086.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21087", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21087" }, { "name": "ICSD", "value": "44079" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21087" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium arsenide (1/1) - HP" ], "chemicalFormula": "UAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.056577706437409, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 43.10232263707242, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5798376850000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13182491000000063, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.40974045, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.11208422, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21087.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21089", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21089" }, { "name": "ICSD", "value": "106881" }, { "name": "ICSD", "value": "55810" }, { "name": "ICSD", "value": "55811" }, { "name": "ICSD", "value": "621222" }, { "name": "ICSD", "value": "55809" }, { "name": "ICSD", "value": "106882" }, { "name": "ICSD", "value": "106815" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21089" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium manganese germanide (1/2/2)" ], "chemicalFormula": "Ce(MnGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.601535051899743, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.34633470064433, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45436228655172356, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.82709816, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.7763067, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21089.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2109", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2109" }, { "name": "ICSD", "value": "621888" }, { "name": "ICSD", "value": "108262" }, { "name": "ICSD", "value": "621884" }, { "name": "ICSD", "value": "102257" }, { "name": "ICSD", "value": "150483" }, { "name": "ICSD", "value": "621876" }, { "name": "ICSD", "value": "621877" }, { "name": "ICSD", "value": "621878" }, { "name": "ICSD", "value": "603836" }, { "name": "ICSD", "value": "621885" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2109" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium platinum (1/2)" ], "chemicalFormula": "CePt2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.012736761120475, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 117.3080212082322, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0113815216666662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008038022500000075, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25832933333333336, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce2Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.16826717, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2109.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21090", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21090" }, { "name": "ICSD", "value": "41921" }, { "name": "ICSD", "value": "637019" }, { "name": "ICSD", "value": "637011" }, { "name": "ICSD", "value": "637012" }, { "name": "ICSD", "value": "637023" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21090" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Germanium manganese nickel (1/1/1)", "Nickel manganese germanide (1/1/1) - HT" ], "chemicalFormula": "MnNiGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.06877062458045, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 76.66867697320222, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22572499879310234, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03514775666666736, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9831967666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 242.0, 107.0, 62.0, 0.0, 0.0, 0.0 ], [ 107.0, 242.0, 62.0, 0.0, 0.0, 0.0 ], [ 62.0, 62.0, 233.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 42.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 42.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 68.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.3, -2.1, -0.8, 0.0, 0.0, -0.0 ], [ -2.1, 5.3, -0.8, 0.0, 0.0, -0.0 ], [ -0.8, -0.8, 4.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.7, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 23.7, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 14.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.51, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn2Ni2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.47281508, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21090.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21092", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21092" }, { "name": "ICSD", "value": "640098" }, { "name": "ICSD", "value": "640107" }, { "name": "ICSD", "value": "59436" }, { "name": "ICSD", "value": "59437" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21092" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium nickel (1/2)" ], "chemicalFormula": "InNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.159691069546163, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.19172767190837, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0270057433333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0998550755555554, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 191.0, 177.0, 56.0, 0.0, 0.0, -0.0 ], [ 177.0, 191.0, 56.0, 0.0, 0.0, 0.0 ], [ 56.0, 56.0, 266.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 38.2, -35.3, -0.6, 0.0, 0.0, 0.0 ], [ -35.3, 38.2, -0.6, 0.0, 0.0, -0.0 ], [ -0.6, -0.6, 4.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 60.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 60.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 146.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 136.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 136.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 136.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 8.5, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In2Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.7137046, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21092.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21093", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21093" }, { "name": "ICSD", "value": "105623" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21093" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead strontium (1/1)" ], "chemicalFormula": "SrPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.518534775992539, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 150.2055604557782, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5529573274999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr2Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.98002959, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21093.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21096", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21096" }, { "name": "ICSD", "value": "66955" }, { "name": "ICSD", "value": "66949" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21096" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium manganese silicide" ], "chemicalFormula": "CaMnSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.402639703294614, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 120.15077970777085, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36281800045976925, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05780962058333472, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6852113666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 113.0, 48.0, 28.0, 0.0, 0.0, 0.0 ], [ 48.0, 113.0, 28.0, 0.0, 0.0, 0.0 ], [ 28.0, 28.0, 38.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 39.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 39.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 69.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.9, -3.5, -6.1, 0.0, 0.0, 0.0 ], [ -3.5, 11.9, -6.1, 0.0, 0.0, 0.0 ], [ -6.1, -6.1, 35.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 25.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 25.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca2Mn2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.3437415, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21096.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21097", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21097" }, { "name": "ICSD", "value": "73971" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21097" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium lanthanum germanium selenide" ], "chemicalFormula": "KLaGeSe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.301496216046716, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 437.3679766080706, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2014388152678568, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6108999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2La2Ge2Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.0309588, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21097.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21098", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21098" }, { "name": "ICSD", "value": "105636" }, { "name": "ICSD", "value": "648647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21098" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead uranium (1/1)" ], "chemicalFormula": "UPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.423729652843518, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 110.1511953725614, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3422922024999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3422922024999995, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.633393575, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U2Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.61979452, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21098.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21099", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21099" }, { "name": "ICSD", "value": "94234" }, { "name": "ICSD", "value": "76891" }, { "name": "ICSD", "value": "27652" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21099" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palmierite", "Dipotassium lead bis(sulfate(VI))" ], "chemicalFormula": "K2Pb(SO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.131325050695584, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 191.93443381862951, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2433329090865377, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.436299999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.692307692307693e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Pb1S2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.85599477, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21099.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21101", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21101" }, { "name": "ICSD", "value": "57472" }, { "name": "ICSD", "value": "603779" }, { "name": "ICSD", "value": "649638" }, { "name": "ICSD", "value": "649641" }, { "name": "ICSD", "value": "54346" }, { "name": "ICSD", "value": "61145" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21101" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium diplatinum disilicide", "Platinum uranium silicide (2/1/2)", "Uranium diplatinum silicide", "Uranium platinum silicide (1/2/2)", "Diplatinum uranium silicide" ], "chemicalFormula": "U(SiPt)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.029808348373365, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 174.43380907138138, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.774299502000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41915509, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Si4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.25251049, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21101.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21102", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21102" }, { "name": "ICSD", "value": "41404" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21102" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminum ytterbium boride (1/2/6)" ], "chemicalFormula": "Yb2AlB6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.5439094264233235, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 385.58030396067676, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31022817500000044, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10715748027777838, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb8Al4B24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -198.67398994, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21102.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21103", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21103" }, { "name": "ICSD", "value": "40434" }, { "name": "ICSD", "value": "648845" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21103" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palladium uranium selenide" ], "chemicalFormula": "UPdSe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.745060293811367, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 441.5380791099338, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8128492266562496, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007100000000000328, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36985264, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Pd4Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -123.99928005, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21103.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21104", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21104" }, { "name": "ICSD", "value": "104273" }, { "name": "ICSD", "value": "638939" }, { "name": "ICSD", "value": "638947" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21104" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium tin (5/3)", "Hafnium stannide (5/3)" ], "chemicalFormula": "Hf5Sn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.703931254676943, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 354.2938933708576, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3790103449999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.25e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 192.0, 111.0, 49.0, -0.0, 0.0, 0.0 ], [ 111.0, 192.0, 49.0, 0.0, 0.0, 0.0 ], [ 49.0, 49.0, 219.0, -0.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 38.0, 0.0, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, 38.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, -0.0, 40.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.0, -4.4, -0.8, 0.0, 0.0, -0.0 ], [ -4.4, 8.0, -0.8, -0.0, -0.0, -0.0 ], [ -0.8, -0.8, 4.9, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 26.5, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 26.5, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 24.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf10Sn6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -129.66230405, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21104.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21105", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21105" }, { "name": "ICSD", "value": "31645" }, { "name": "ICSD", "value": "649973" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21105" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium silicide (1/2)" ], "chemicalFormula": "PuSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.862162496831628, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 112.48848768767076, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4593110006250001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8053178666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu2Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.12087427, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21105.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21106", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21106" }, { "name": "ICSD", "value": "35441" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21106" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum ytterbium sulfide - !-alpha" ], "chemicalFormula": "YbLaS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.395566093905752, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 502.437092883156, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1494074989375003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2743506955000008, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13374338, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4La4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.37883666, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21106.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21108", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21108" }, { "name": "ICSD", "value": "150485" }, { "name": "ICSD", "value": "103673" }, { "name": "ICSD", "value": "103674" }, { "name": "ICSD", "value": "103675" }, { "name": "ICSD", "value": "103676" }, { "name": "ICSD", "value": "103677" }, { "name": "ICSD", "value": "103678" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21108" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron uranium (1/6)" ], "chemicalFormula": "U6Fe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 18.24423163341768, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 270.142416718577, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0005872092857158252, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023243114285712352, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.142857142857142e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U12Fe2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -152.46233877, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21108.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21109", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21109" }, { "name": "ICSD", "value": "608276" }, { "name": "ICSD", "value": "57935" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21109" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium lanthanum (4/1)", "Aluminum lanthanum (4/1)" ], "chemicalFormula": "LaAl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8422672492420444, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 106.67491162430414, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3492598715, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01858203400000047, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La1Al4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.66405862, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21109.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21111", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21111" }, { "name": "ICSD", "value": "415952" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21111" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium platinum stannide - HP" ], "chemicalFormula": "NdSnPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.846759135445858, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 210.36327876046968, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0516132272222218, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd3Sn3Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.95802765, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21111.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21112", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21112" }, { "name": "ICSD", "value": "53488" }, { "name": "ICSD", "value": "632378" }, { "name": "ICSD", "value": "632381" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21112" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron indium sulfide (1/2/4)", "Iron diindium sulfide", "Indite" ], "chemicalFormula": "In2FeS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.515732864743595, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 304.2841790210595, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8340917330357149, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09119992946428468, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.040899999999999714, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5714290142857142, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In4Fe2S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.20094161, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21112.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21113", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21113" }, { "name": "ICSD", "value": "81745" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21113" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium iron germanide (1/2/2)" ], "chemicalFormula": "Y(FeGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.1079597342330825, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 80.8024147903993, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4582208339999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30266104, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y1Fe2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.9268899, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21113.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21115", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21115" }, { "name": "ICSD", "value": "106433" }, { "name": "ICSD", "value": "622148" }, { "name": "ICSD", "value": "622181" }, { "name": "ICSD", "value": "622183" }, { "name": "ICSD", "value": "656565" }, { "name": "ICSD", "value": "622200" }, { "name": "ICSD", "value": "622140" }, { "name": "ICSD", "value": "622174" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21115" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium silicon (1/1)", "Cerium silicide (1/1)" ], "chemicalFormula": "CeSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.016046406597838, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 185.70677048918088, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6531056199999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4217682625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.68752116, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21115.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21116", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21116" }, { "name": "ICSD", "value": "620734" }, { "name": "ICSD", "value": "106374" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21116" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium cobalt germanium (1/1/3)", "Cerium cobalt germanide (1/1/3)" ], "chemicalFormula": "CeCoGe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.612297168019097, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.95724482018827, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5791933699999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08000134, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4mm", "name": "Space Group" }, { "scalars": 107, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Co1Ge3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.81457859, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21116.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21117", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21117" }, { "name": "ICSD", "value": "632024" }, { "name": "ICSD", "value": "77313" }, { "name": "ICSD", "value": "632034" }, { "name": "ICSD", "value": "632035" }, { "name": "ICSD", "value": "42519" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21117" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron germanium (1/2)", "Iron germanide (1/2)" ], "chemicalFormula": "FeGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.719302407642909, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.53007042591162, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0604915616666671, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023370731111111098, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42055139999999996, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 263.0, 58.0, 58.0, 0.0, 0.0, 0.0 ], [ 58.0, 259.0, 35.0, 0.0, 0.0, 0.0 ], [ 58.0, 35.0, 259.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 87.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 52.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 52.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.2, -0.8, -0.8, 0.0, -0.0, 0.0 ], [ -0.8, 4.1, -0.4, 0.0, 0.0, 0.0 ], [ -0.8, -0.4, 4.1, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.4, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 0.0, 19.2, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 19.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.54, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.77599249, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21117.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21118", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21118" }, { "name": "ICSD", "value": "403" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21118" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium manganese germanide (1/2/2)" ], "chemicalFormula": "Sr(MnGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.926476240464193, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0424062357528, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2950760605517232, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02977291599999976, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.87815634, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr1Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.72352978, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21118.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21119", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21119" }, { "name": "ICSD", "value": "106417" }, { "name": "ICSD", "value": "419194" }, { "name": "ICSD", "value": "102236" }, { "name": "ICSD", "value": "157922" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21119" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium nickel stannide (1/1/1)", "Cerium nickel tin (1/1/1)" ], "chemicalFormula": "CeNiSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.22066550395048, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 256.55018884745687, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.596373413333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11112543333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Ni4Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.06449768, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21119.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21122", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21122" }, { "name": "ICSD", "value": "93156" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21122" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium palladium antimonide (1/1/2)" ], "chemicalFormula": "NdSb2Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.191135225283348, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 200.3650098522785, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8474091987499994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.375e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2Sb4Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.15558836, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21122.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21124", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21124" }, { "name": "ICSD", "value": "418180" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21124" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Strontium platinum indide (1/1/4)" ], "chemicalFormula": "SrIn4Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.095796137528254, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 304.3752598306077, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.508457795, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 72.0, 31.0, 50.0, 0.0, 0.0, 0.0 ], [ 31.0, 98.0, 27.0, 0.0, 0.0, 0.0 ], [ 50.0, 27.0, 95.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 40.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 22.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 23.4, -4.3, -11.0, 0.0, 0.0, 0.0 ], [ -4.3, 11.9, -1.1, 0.0, 0.0, 0.0 ], [ -11.0, -1.1, 16.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 41.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 25.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 45.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr2In8Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.35159506, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21124.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21127", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21127" }, { "name": "ICSD", "value": "613864" }, { "name": "ICSD", "value": "44243" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21127" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium rhodium boride (1/3/2)" ], "chemicalFormula": "EuB2Rh3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.70048715572897, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 82.56101576018406, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5967706330555558, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012900000000000134, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1526525166666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1B2Rh3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.2970065, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21127.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21128", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21128" }, { "name": "ICSD", "value": "106351" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21128" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium lead nitride (3/1/1)" ], "chemicalFormula": "Ca3PbN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.686214643274809, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 211.06860279500054, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7407406395239999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.488689317375, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22077564, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca3Pb1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.94501269, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21128.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21129", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21129" }, { "name": "ICSD", "value": "82019" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21129" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium copper oxide (1/1/2.5)" ], "chemicalFormula": "Sr2Cu2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.528626162357775, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 229.6672505909704, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9524722651388895, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4Cu4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.60795644, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21129.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21130", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21130" }, { "name": "ICSD", "value": "53056" }, { "name": "ICSD", "value": "624567" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21130" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt neptunium silicide (2/1/2)" ], "chemicalFormula": "Np(CoSi)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.605149205958876, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 71.06017506295659, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36753593475000057, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12413924025000078, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07120144, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Np1Co2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.8504243, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21130.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21131", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21131" }, { "name": "ICSD", "value": "52705" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21131" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium manganese antimonide(1/1/2)" ], "chemicalFormula": "CaMnSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.561138901831879, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 404.343274863162, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.40817935221982715, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06180667319444222, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.028100000000000236, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.88646833125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4Mn4Sb8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.15770731, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21131.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21132", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21132" }, { "name": "ICSD", "value": "53896" }, { "name": "ICSD", "value": "637716" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21132" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium uranium germanide (2/1/2)" ], "chemicalFormula": "U(GeRh)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.045978476446233, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 88.5622348239218, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5447657609999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020511180500001558, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0011999999999998678, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.53121216, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Ge2Rh2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.96216235, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21132.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21133", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21133" }, { "name": "ICSD", "value": "76492" }, { "name": "ICSD", "value": "602693" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21133" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Germanium manganese neptunium (2/2/1)", "Manganese neptunium germanide (2/1/2)" ], "chemicalFormula": "Np(MnGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.012324197913003, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 81.62383943006236, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.03317114530172347, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1013139024722225, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001000000000000334, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8474105599999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Np1Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.67191895, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21133.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21134", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21134" }, { "name": "ICSD", "value": "249221" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21134" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium gold indide (1/4/2)" ], "chemicalFormula": "K(InAu2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.486117493367352, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 334.6379404024009, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2917118399999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2In4Au8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.36179552, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21134.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21135", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21135" }, { "name": "ICSD", "value": "240907" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21135" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripraseodinium indium oxide" ], "chemicalFormula": "Pr3InO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.208328831547611, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.51572757005005, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5326146342500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.800000000000001e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr3In1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.95310954, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21135.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21136", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21136" }, { "name": "ICSD", "value": "419073" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21136" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricerium dinickel bis(nitridoborate) nitride" ], "chemicalFormula": "Ce3Ni2B2N3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.721206463980739, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 129.3333824576273, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.237434670047334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007588409999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ce3Ni2B2N3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.96399651, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21136.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21137", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21137" }, { "name": "ICSD", "value": "36629" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21137" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium lead(IV) oxide" ], "chemicalFormula": "Ca2PbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.824536018417941, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 200.3374435280558, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.571897361428572, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4819999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.142857142857142e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4Pb2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.26755359, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21137.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21139", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21139" }, { "name": "ICSD", "value": "78760" }, { "name": "ICSD", "value": "23265" }, { "name": "ICSD", "value": "78761" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21139" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dimanganese tetrathiostannate" ], "chemicalFormula": "Mn2SnS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.2279326899711345, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 140.15285121668163, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8243208998583741, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09240434214285642, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008199999999999541, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3296554857142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2Sn1S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.95618617, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21139.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2114", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2114" }, { "name": "ICSD", "value": "76528" }, { "name": "ICSD", "value": "644873" }, { "name": "ICSD", "value": "161075" }, { "name": "ICSD", "value": "37413" }, { "name": "ICSD", "value": "644875" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2114" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium nitride (1/1)", "Yttrium nitride - B1", "Yttrium nitride" ], "chemicalFormula": "YN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.742754760690605, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 29.757547005856793, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8786577911900002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14720000000000066, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 317.0, 81.0, 81.0, 0.0, 0.0, 0.0 ], [ 81.0, 317.0, 81.0, 0.0, 0.0, 0.0 ], [ 81.0, 81.0, 317.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 123.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 123.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 123.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.5, -0.7, -0.7, 0.0, 0.0, 0.0 ], [ -0.7, 3.5, -0.7, 0.0, 0.0, 0.0 ], [ -0.7, -0.7, 3.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 160.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 160.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 160.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.17802279, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2114.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21140", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21140" }, { "name": "ICSD", "value": "52903" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21140" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium antimonide - HP" ], "chemicalFormula": "CeSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.761330600629494, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.028445746213485, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8521712399999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19150694999999995, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49761905, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.76897462, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21140.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21141", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21141" }, { "name": "ICSD", "value": "62330" }, { "name": "ICSD", "value": "655605" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21141" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper diiron(III) germanide" ], "chemicalFormula": "Fe2CuGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.9823886296014805, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.35088467868985, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08077831800000013, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01985643333333531, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.52380627, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmma", "name": "Space Group" }, { "scalars": 51, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe4Cu2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.3405093, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21141.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21143", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21143" }, { "name": "ICSD", "value": "52888" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21143" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium phosphide - HP" ], "chemicalFormula": "CeP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.607330636102185, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 42.997879844745384, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1519221690476193, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34506937000000004, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01249999999999929, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3620858, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce1P1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.64932833, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21143.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21144", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21144" }, { "name": "ICSD", "value": "52986" }, { "name": "ICSD", "value": "107116" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21144" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium cobalt germanide (1/1/1)", "Cobalt terbium germanide (1/1/1)" ], "chemicalFormula": "TbCoGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.087766811049887, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.32241121320826, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6531958347222222, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Co4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.27617055, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21144.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21148", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21148" }, { "name": "ICSD", "value": "600256" }, { "name": "ICSD", "value": "106558" }, { "name": "ICSD", "value": "103007" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21148" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper praseodymium indium (2/1/1)", "Copper indium praseodymium (2/1/1)" ], "chemicalFormula": "PrInCu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.040015145936636, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 79.06497636288974, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2837615299999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007561095000010454, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr1In1Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.83264543, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21148.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21149", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21149" }, { "name": "ICSD", "value": "6318" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21149" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium(IV) oxide" ], "chemicalFormula": "GdO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.542467868611357, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.57475684684766, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1135066058333343, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14146401750000237, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2151562666666664, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.8133218, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21149.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21152", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21152" }, { "name": "ICSD", "value": "109362" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21152" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium plutonium (1/2)" ], "chemicalFormula": "Pu2Mg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.718287151607035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 97.57678052231805, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7406847804166669, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7406847804166663, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.466883566666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu2Mg1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.035083, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21152.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21153", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21153" }, { "name": "ICSD", "value": "88162" }, { "name": "ICSD", "value": "88167" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21153" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium iridium germanide (1/1/1)" ], "chemicalFormula": "ErGeIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.858635229113593, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 223.21044919673014, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9398538683333323, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Ge4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.5140788, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21153.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21154", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21154" }, { "name": "ICSD", "value": "82568" }, { "name": "ICSD", "value": "84094" }, { "name": "ICSD", "value": "82566" }, { "name": "ICSD", "value": "82567" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21154" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium manganese germanide (1/1/1)" ], "chemicalFormula": "TbMnGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.152170726329786, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 233.4347767568532, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.48796021684865803, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0997053120402267, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9680457666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Mn4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.49046147, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21154.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21155", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21155" }, { "name": "ICSD", "value": "97793" }, { "name": "ICSD", "value": "97794" }, { "name": "ICSD", "value": "97795" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21155" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium manganese germanide (1/1/1)" ], "chemicalFormula": "DyMnGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.341931998127055, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.97089928723383, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.49345730379310265, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08999386787356389, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9470757916666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4Mn4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.44655578, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21155.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21156", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21156" }, { "name": "ICSD", "value": "648579" }, { "name": "ICSD", "value": "105629" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21156" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead terbium (3/1)" ], "chemicalFormula": "TbPb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.009095400751045, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 117.72926614967177, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.29563787916666584, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb1Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.90961999, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21156.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21157", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21157" }, { "name": "ICSD", "value": "53863" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21157" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel thulium germanide (1/1/1)" ], "chemicalFormula": "TmNiGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.623628224994578, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 207.24244181655502, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8127836266666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm4Ni4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.27277832, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21157.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21158", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21158" }, { "name": "ICSD", "value": "104632" }, { "name": "ICSD", "value": "156904" }, { "name": "ICSD", "value": "603264" }, { "name": "ICSD", "value": "658136" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21158" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium cerium palladium (1/1/1)", "Aluminum cerium palladium (1/1/1)", "Cerium palladium aluminium (1/1/1)" ], "chemicalFormula": "CeAlPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.2961820119160254, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 186.74966620061642, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7862990299999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10615865555555555, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce3Al3Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.65980125, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21158.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21159", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21159" }, { "name": "ICSD", "value": "57225" }, { "name": "ICSD", "value": "656662" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21159" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium germanium (1/3)", "Dysprosium germanide (1/3)" ], "chemicalFormula": "DyGe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.643013154331436, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 165.30187861022398, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4575315224999992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015534940833333621, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy2Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.59507077, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21159.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2116", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2116" }, { "name": "ICSD", "value": "246489" }, { "name": "ICSD", "value": "246490" }, { "name": "ICSD", "value": "246491" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2116" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium manganese (1/2)" ], "chemicalFormula": "ZrMn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.670872492722792, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 87.06559176375313, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18744495925287316, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5289992333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 255.0, 142.0, 142.0, 0.0, 0.0, 0.0 ], [ 142.0, 255.0, 142.0, 0.0, 0.0, 0.0 ], [ 142.0, 142.0, 255.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 44.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 44.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 44.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.5, -2.3, -2.3, 0.0, 0.0, 0.0 ], [ -2.3, 6.5, -2.3, 0.0, 0.0, 0.0 ], [ -2.3, -2.3, 6.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 22.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr2Mn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.85992961, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2116.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21160", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21160" }, { "name": "ICSD", "value": "79588" }, { "name": "ICSD", "value": "79430" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21160" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dierbium dicopper oxide" ], "chemicalFormula": "Er2Cu2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.614194465344914, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 472.4646881449499, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6334347268055556, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05299338763888617, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31300000000000017, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22242125555555553, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er8Cu8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -248.81615454, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21160.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21161", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21161" }, { "name": "ICSD", "value": "416897" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21161" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium platinum stannide (1/1/1)" ], "chemicalFormula": "SmSnPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.15972975761059, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 276.2596582814953, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0537071533333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018954823333332982, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm4Sn4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.7745352, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21161.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21162", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21162" }, { "name": "ICSD", "value": "105625" }, { "name": "ICSD", "value": "105626" }, { "name": "ICSD", "value": "648572" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21162" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead strontium (3/1)" ], "chemicalFormula": "SrPb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.133692561422633, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.93880603401735, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3727100324999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr1Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.27522701, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21162.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21163", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21163" }, { "name": "ICSD", "value": "77975" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21163" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Platinum silicide (3/1) - HT" ], "chemicalFormula": "SiPt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 16.77668334841307, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 242.83006821015695, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5143509743749988, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02846815312499995, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 256.0, 191.0, 168.0, 0.0, 0.0, 0.0 ], [ 191.0, 283.0, 183.0, 0.0, 0.0, 0.0 ], [ 168.0, 183.0, 202.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 61.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 39.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 53.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.7, -3.1, -5.2, 0.0, 0.0, -0.0 ], [ -3.1, 9.6, -6.1, 0.0, 0.0, 0.0 ], [ -5.2, -6.1, 14.8, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 16.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 25.7, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 0.0, 18.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 198.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 192.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 203.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.56, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Si4Pt12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.58920031, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21163.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21164", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21164" }, { "name": "ICSD", "value": "57115" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21164" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Platinum strontium germanide (1/1/1)" ], "chemicalFormula": "SrGePt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.875498319354605, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 299.6953429060877, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9033430216666668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 84.0, 60.0, 60.0, 0.0, 0.0, 0.0 ], [ 60.0, 84.0, 60.0, 0.0, 0.0, 0.0 ], [ 60.0, 60.0, 84.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 26.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 26.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 30.4, -12.7, -12.7, 0.0, 0.0, 0.0 ], [ -12.7, 30.4, -12.7, 0.0, 0.0, 0.0 ], [ -12.7, -12.7, 30.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 38.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 38.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 38.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.84, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr4Ge4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.28630108, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21164.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21165", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21165" }, { "name": "ICSD", "value": "77895" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21165" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palladium selenide" ], "chemicalFormula": "PdSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.4742921826779884, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 329.48212101035244, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3307973180468746, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.75e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/m", "name": "Space Group" }, { "scalars": 84, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pd8Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.59065118, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21165.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21166", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21166" }, { "name": "ICSD", "value": "172008" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21166" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium strontium plumbide" ], "chemicalFormula": "SrCaPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.0872320617642615, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 437.26030722663575, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5965225108333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27680000000000016, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4Ca4Pb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.68947113, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21166.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21167", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21167" }, { "name": "ICSD", "value": "43395" }, { "name": "ICSD", "value": "601077" }, { "name": "ICSD", "value": "646102" }, { "name": "ICSD", "value": "27162" }, { "name": "ICSD", "value": "646108" }, { "name": "ICSD", "value": "105306" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21167" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel phosphide (2/1)", "Dinickel phosphide *" ], "chemicalFormula": "Ni2P", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.385246492896512, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 100.07458293209028, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.47815305047619067, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003062669758454817, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1111111111111111e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 262.0, 179.0, 155.0, -0.0, 0.0, 0.0 ], [ 179.0, 262.0, 155.0, -0.0, 0.0, 0.0 ], [ 155.0, 155.0, 245.0, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 38.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, 38.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 42.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.0, -3.9, -2.6, 0.0, -0.0, -0.0 ], [ -3.9, 8.0, -2.6, -0.0, 0.0, -0.0 ], [ -2.6, -2.6, 7.4, -0.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 26.6, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, -0.0, 26.6, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, -0.0, 24.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 194.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 193.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 194.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni6P3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.18173889, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21167.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21168", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21168" }, { "name": "ICSD", "value": "631256" }, { "name": "ICSD", "value": "631252" }, { "name": "ICSD", "value": "103388" }, { "name": "ICSD", "value": "103389" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21168" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium gallium (1/2)" ], "chemicalFormula": "EuGa2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.632426037364098, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 72.9593732734521, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5286396816666669, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029991978333334224, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3515569666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu1Ga2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.95915325, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21168.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21169", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21169" }, { "name": "ICSD", "value": "91245" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21169" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium nickel boride (2/1/10)" ], "chemicalFormula": "Ce2NiB10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.714081499475254, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 259.82117365073407, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5779979166666661, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2000000000000003e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Ni2B20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -183.91396032, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21169.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2117", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2117" }, { "name": "ICSD", "value": "644737" }, { "name": "ICSD", "value": "169220" }, { "name": "ICSD", "value": "44774" }, { "name": "ICSD", "value": "76465" }, { "name": "ICSD", "value": "169205" }, { "name": "ICSD", "value": "57148" }, { "name": "ICSD", "value": "644735" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2117" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium nitride - unstable", "Terbium nitride (1/1)", "Terbium nitride" ], "chemicalFormula": "TbN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.486435218361349, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 30.27063307800895, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8522218345233323, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015600000000000058, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.28355422, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2117.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21170", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21170" }, { "name": "ICSD", "value": "104613" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21170" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium lead (1/2)" ], "chemicalFormula": "KPb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.847598700547041, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 439.8923539121383, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1954978374999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.75e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "K4Pb8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.34268733, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21170.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21171", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21171" }, { "name": "ICSD", "value": "623121" }, { "name": "ICSD", "value": "623116" }, { "name": "ICSD", "value": "623118" }, { "name": "ICSD", "value": "102438" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21171" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt gallium manganese (2/1/1)", "Cobalt manganese gallium (2/1/1)" ], "chemicalFormula": "MnGaCo2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.616941376372719, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 46.73656552103925, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2266657465948274, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.025237125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn1Ga1Co2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.31698374, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21171.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21172", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21172" }, { "name": "ICSD", "value": "157522" }, { "name": "ICSD", "value": "648411" }, { "name": "ICSD", "value": "105606" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21172" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead plutonium (3/1)", "Plutonium lead (1/3)" ], "chemicalFormula": "PuPb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.899353275078356, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.42903519005054, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4867086332812507, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5029695624999997, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1008312, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.48536673, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21172.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21173", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21173" }, { "name": "ICSD", "value": "623929" }, { "name": "ICSD", "value": "623937" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21173" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt diindium sulfide" ], "chemicalFormula": "In2CoS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.636054903796745, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 298.5991823089697, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7750644523214295, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13599034672619048, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4289927714285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In4Co2S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.67264251, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21173.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21175", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21175" }, { "name": "ICSD", "value": "103881" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21175" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium nickel tantalum (1/2/1)" ], "chemicalFormula": "TaGaNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.43855541956837, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 53.431056667121155, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35418801124999977, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003989266854838469, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta1Ga1Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.85528884, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21175.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21176", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21176" }, { "name": "ICSD", "value": "416621" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21176" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium cerium germanium tetraselenide" ], "chemicalFormula": "KCeGeSe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.384238911398748, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 430.03061622802755, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1024594963392853, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10860000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14461933571428573, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Ce2Ge2Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.67430893, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21176.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21177", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21177" }, { "name": "ICSD", "value": "640675" }, { "name": "ICSD", "value": "640678" }, { "name": "ICSD", "value": "640679" }, { "name": "ICSD", "value": "59563" }, { "name": "ICSD", "value": "59564" }, { "name": "ICSD", "value": "640670" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21177" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium thulium (3/1)" ], "chemicalFormula": "TmIn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.665434086690821, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 98.37950364158583, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36591188374999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm1In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.10829691, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21177.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21178", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21178" }, { "name": "ICSD", "value": "20930" }, { "name": "ICSD", "value": "602485" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21178" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diuranium tricobalt(IV) silicide", "Uranium cobalt silicide (2/3/5)" ], "chemicalFormula": "U2Co3Si5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.914196024003388, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 295.54666660845845, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5618871470000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37431054, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Co6Si10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.32918441, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21178.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2118", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2118" }, { "name": "ICSD", "value": "162107" }, { "name": "ICSD", "value": "162108" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2118" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium nitride (1/3) - II", "Rhodium nitride (1/3) - I" ], "chemicalFormula": "RhN3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.672955517944361, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.25667835017282, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4407738600899993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4407738600899993, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rh4N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -117.77429017, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2118.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21181", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21181" }, { "name": "ICSD", "value": "409820" }, { "name": "ICSD", "value": "603710" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21181" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium nickel boride (1/1/4)" ], "chemicalFormula": "YbNiB4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.073747341284614, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 226.21994758767576, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4001039611111115, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07436987954338115, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Ni4B16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -145.68204052, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21181.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21182", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21182" }, { "name": "ICSD", "value": "41679" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21182" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium phosphide (3/2)" ], "chemicalFormula": "Sc3P2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.430613719939702, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 381.06231264355665, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2625559577380954, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02368707200000042, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00235671, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sc12P8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.45847509, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21182.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21183", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21183" }, { "name": "ICSD", "value": "41168" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21183" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium diindium telluride" ], "chemicalFormula": "Ba(InTe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.244643534868095, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 555.5746161428928, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.787129589285714, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9628000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -9.8e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cccm", "name": "Space Group" }, { "scalars": 66, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2In4Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.89898185, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21183.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21185", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21185" }, { "name": "ICSD", "value": "24488" }, { "name": "ICSD", "value": "181135" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21185" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium phosphide (3/2) - cubic, hypothetical", "Cadmium phosphide" ], "chemicalFormula": "Cd3P2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.38818594044449, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 246.04006021087437, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13593806476190445, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21353525049999966, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pn-3m", "name": "Space Group" }, { "scalars": 224, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cd6P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.74745774, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21185.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21186", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21186" }, { "name": "ICSD", "value": "642970" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21186" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese rhodium nitride (3/1/1)" ], "chemicalFormula": "Mn3RhN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.189326878763937, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.66890478506049, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7923545866964148, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1155402970000026, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.12393922, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn3Rh1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.81800112, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21186.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21187", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21187" }, { "name": "ICSD", "value": "414231" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21187" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium indide" ], "chemicalFormula": "CaIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.462993937744247, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.5276146865836, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.48126279625000024, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0008437287500000501, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca4In4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.73115357, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21187.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21188", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21188" }, { "name": "ICSD", "value": "154440" }, { "name": "ICSD", "value": "154441" }, { "name": "ICSD", "value": "621608" }, { "name": "ICSD", "value": "621584" }, { "name": "ICSD", "value": "621583" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21188" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cerium nickel hydride (1/1/2.9)", "Cerium nickel (1/1)" ], "chemicalFormula": "CeNi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.086556218418165, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 81.6492800257154, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31832567749999985, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.212416175, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 103.0, 71.0, 65.0, 0.0, 0.0, 0.0 ], [ 71.0, 85.0, 55.0, -0.0, 0.0, 0.0 ], [ 65.0, 55.0, 99.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 7.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 26.3, -16.9, -7.9, -0.0, 0.0, 0.0 ], [ -16.9, 29.3, -5.2, 0.0, 0.0, 0.0 ], [ -7.9, -5.2, 18.1, -0.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 135.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 69.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 41.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ce2Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.70818021, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21188.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2119", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2119" }, { "name": "ICSD", "value": "17025" }, { "name": "ICSD", "value": "618883" }, { "name": "ICSD", "value": "618885" }, { "name": "ICSD", "value": "74669" }, { "name": "ICSD", "value": "618871" }, { "name": "ICSD", "value": "618875" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2119" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium carbide (1/2)" ], "chemicalFormula": "TbC2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.134073839498697, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 42.58299054370368, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.188823491388888, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04435430156250053, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.333333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb1C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.644056, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2119.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21190", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21190" }, { "name": "ICSD", "value": "30993" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21190" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead sulfate(IV)", "Scotlandite" ], "chemicalFormula": "PbSO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.1944337574662685, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 154.01301970371574, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.865364183562501, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05964575625000279, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2196, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb2S2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.38219316, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21190.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21191", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21191" }, { "name": "ICSD", "value": "86952" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21191" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium palladium silicide (1/1/1)" ], "chemicalFormula": "USiPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.128473912004548, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 222.35138154907827, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.48971263416666844, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04129914387254896, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6869433749999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Si4Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.44632015, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21191.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21192", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21192" }, { "name": "ICSD", "value": "150661" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21192" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium silicide (1/2) - HT" ], "chemicalFormula": "GdSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.014557525956503, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 117.84536951531818, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.581988901666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013799999999999812, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2749506166666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd2Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.39272986, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21192.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21194", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21194" }, { "name": "ICSD", "value": "602385" }, { "name": "ICSD", "value": "85863" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21194" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium ruthenium germanide (1/1/1)" ], "chemicalFormula": "NdGeRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.21102234038171, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.60071477658357, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6682334899999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2Ge2Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.32212991, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21194.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21195", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21195" }, { "name": "ICSD", "value": "606780" }, { "name": "ICSD", "value": "156967" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21195" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium chromium aluminium (1/4/8)", "Aluminium chromium gadolinium (8/4/1)" ], "chemicalFormula": "Gd(Al2Cr)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.774302773691026, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 202.1063895979545, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20870627961538446, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012564532076923207, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005600000000000271, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3425810769230769, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Al8Cr4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.35104192, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21195.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21197", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21197" }, { "name": "ICSD", "value": "59427" }, { "name": "ICSD", "value": "640065" }, { "name": "ICSD", "value": "59426" }, { "name": "ICSD", "value": "657243" }, { "name": "ICSD", "value": "59425" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21197" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium indide (1/3)", "Indium neodymium (3/1)" ], "chemicalFormula": "NdIn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.699836517120862, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 105.39168289256786, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4755577712500001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd1In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.83368003, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21197.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21198", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21198" }, { "name": "ICSD", "value": "418582" }, { "name": "ICSD", "value": "55823" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21198" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium silver stannide (1/1/1)" ], "chemicalFormula": "DyAgSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.933822703170723, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.63673969784978, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5963686949999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy2Ag2Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.45915467, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21198.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21199", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21199" }, { "name": "ICSD", "value": "32038" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21199" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Sodium platinum germanide (6/8/8)" ], "chemicalFormula": "Na3(GePt)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.215483591831878, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.39309703543753, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5060032359090905, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 2.31414667, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 2.31414667, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 2.31414667 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.336073, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Na3Ge4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.21493804, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21199.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2120", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2120" }, { "name": "ICSD", "value": "605354" }, { "name": "ICSD", "value": "605348" }, { "name": "ICSD", "value": "605358" }, { "name": "ICSD", "value": "58278" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2120" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver holmium (2/1)" ], "chemicalFormula": "HoAg2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.779236498410032, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.63816521792695, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32880146999999954, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho1Ag2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.23010395, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2120.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21200", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21200" }, { "name": "ICSD", "value": "103937" }, { "name": "ICSD", "value": "103938" }, { "name": "ICSD", "value": "635181" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21200" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium plutonium (2/1)" ], "chemicalFormula": "PuGa2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.270313235272877, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 61.996843963332985, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37998871895833375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9249770666666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1Ga2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.53339626, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21200.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21201", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21201" }, { "name": "ICSD", "value": "106710" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21201" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium lanthanum palladium (3/1/2)" ], "chemicalFormula": "LaGa3Pd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.286156859491555, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 112.40679178311373, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.774570092083333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1Ga3Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.01115594, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21201.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21202", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21202" }, { "name": "ICSD", "value": "59528" }, { "name": "ICSD", "value": "640546" }, { "name": "ICSD", "value": "640543" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21202" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium samarium (1/3)" ], "chemicalFormula": "Sm3In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.792242053345087, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 120.59374540510603, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.27638133750000016, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0261218, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm3In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.98139908, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21202.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21203", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21203" }, { "name": "ICSD", "value": "80515" }, { "name": "ICSD", "value": "80516" }, { "name": "ICSD", "value": "658271" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21203" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt terbium silicide (1/1/1)", "Terbium cobalt silicide (1/1/1)" ], "chemicalFormula": "TbCoSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.698467435087463, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 106.09895087671708, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7422792588888889, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09212645000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb2Co2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.77782639, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21203.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21204", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21204" }, { "name": "ICSD", "value": "76678" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21204" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel zirconium phosphide (1/1/1)" ], "chemicalFormula": "ZrNiP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.52867455834347, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.01770199497622, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5982619110317463, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4332736597916629, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006999999999999673, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.333333333333333e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr2Ni2P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.05206597, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21204.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21205", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21205" }, { "name": "ICSD", "value": "54488" }, { "name": "ICSD", "value": "658301" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21205" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium palladium thulium (1/2/2)", "Thulium palladium indium (2/2/1)" ], "chemicalFormula": "Tm2InPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.218747405234707, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.29510536637244, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8914822350000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm4In2Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.96874235, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21205.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21206", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21206" }, { "name": "ICSD", "value": "56398" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21206" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium gallium carbide (3/1/1)" ], "chemicalFormula": "Yb3GaC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.089953613286847, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.33086224847808, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06119159725000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3090142610000002, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33088594, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb3Ga1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.53627647, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21206.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21207", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21207" }, { "name": "ICSD", "value": "106800" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21207" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium lanthanum nickel (1/1/2)" ], "chemicalFormula": "LaInNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.887036208100491, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 156.26733060636838, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4286052868750003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmma", "name": "Space Group" }, { "scalars": 51, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2In2Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.83205696, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21207.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21208", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21208" }, { "name": "ICSD", "value": "29134" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21208" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium(III) fluoride" ], "chemicalFormula": "RhF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.868133034886236, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 163.6282430349749, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7524652196425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10431752499999991, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5624, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P321", "name": "Space Group" }, { "scalars": 150, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rh3F9", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.8622881, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21208.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21209", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21209" }, { "name": "ICSD", "value": "63057" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21209" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricopper(II) bis(arsenate)" ], "chemicalFormula": "Cu3(AsO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.7986355828379885, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 162.11343460882028, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3079757907692302, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004195782692321792, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1788440769230769, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu3As2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.48216679, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21209.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2121", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2121" }, { "name": "ICSD", "value": "247448" }, { "name": "ICSD", "value": "609305" }, { "name": "ICSD", "value": "609300" }, { "name": "ICSD", "value": "107878" }, { "name": "ICSD", "value": "58103" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2121" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Scandium aluminide (1/3)", "Aluminum scandium (3/1)", "Aluminium scandium (3/1)" ], "chemicalFormula": "ScAl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.017273783776432, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.28861666795075, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4511626150000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 177.0, 38.0, 38.0, 0.0, 0.0, 0.0 ], [ 38.0, 177.0, 38.0, 0.0, 0.0, 0.0 ], [ 38.0, 38.0, 177.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 71.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 71.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 71.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.1, -1.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, 6.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, -1.1, 6.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc1Al3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.37913275, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2121.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21210", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21210" }, { "name": "ICSD", "value": "156995" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21210" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium antimonide - HP" ], "chemicalFormula": "InSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.792775807967685, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.66610998453459, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020180480000000056, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15087602500000008, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In2Sb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.61106262, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21210.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21211", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21211" }, { "name": "ICSD", "value": "102392" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21211" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt iron indium (2/1/1)" ], "chemicalFormula": "InFeCo2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.93395228475329, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 53.6284800586014, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06857593750000035, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11013543833333372, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.284159375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In1Fe1Co2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.12842922, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21211.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21214", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21214" }, { "name": "ICSD", "value": "77870" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21214" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead selenide - HP" ], "chemicalFormula": "PbSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.767862185821011, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.19563031017974, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.332653289296875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23686029999999958, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pb1Se1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.85494936, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21214.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21215", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21215" }, { "name": "ICSD", "value": "59473" }, { "name": "ICSD", "value": "59474" }, { "name": "ICSD", "value": "640228" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21215" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium palladium (1/1)" ], "chemicalFormula": "InPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.133886218816102, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 36.25206577927384, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5091439550000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0003035222222207423, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 129.0, 101.0, 101.0, 0.0, 0.0, 0.0 ], [ 101.0, 129.0, 101.0, 0.0, 0.0, 0.0 ], [ 101.0, 101.0, 129.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 44.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 44.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 44.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 25.1, -11.1, -11.1, 0.0, 0.0, 0.0 ], [ -11.1, 25.1, -11.1, 0.0, 0.0, 0.0 ], [ -11.1, -11.1, 25.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 22.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.83, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In1Pd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.91258795, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21215.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21217", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21217" }, { "name": "ICSD", "value": "650238" }, { "name": "ICSD", "value": "202438" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21217" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium uranium sulfide" ], "chemicalFormula": "URhS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.93784758551792, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 365.7769394026005, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4178583049375006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38184416, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Rh4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.50454739, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21217.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21218", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21218" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21218" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "La(GePt)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.239603468323637, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.25795186676996, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9713633655000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007190700499999814, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021399999999999864, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Ge4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.27553592, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21218.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21220", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21220" }, { "name": "ICSD", "value": "410891" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21220" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium rhodium indium (1/1/4)" ], "chemicalFormula": "CaIn4Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.006610955718078, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 285.4643149039585, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4196109091666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmma", "name": "Space Group" }, { "scalars": 51, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2In8Rh2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.50373549, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21220.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21221", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21221" }, { "name": "ICSD", "value": "53472" }, { "name": "ICSD", "value": "53473" }, { "name": "ICSD", "value": "632098" }, { "name": "ICSD", "value": "632099" }, { "name": "ICSD", "value": "632100" }, { "name": "ICSD", "value": "632101" }, { "name": "ICSD", "value": "632102" }, { "name": "ICSD", "value": "632097" }, { "name": "ICSD", "value": "632105" }, { "name": "ICSD", "value": "106643" }, { "name": "ICSD", "value": "106874" }, { "name": "ICSD", "value": "658627" }, { "name": "ICSD", "value": "659230" }, { "name": "ICSD", "value": "632095" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21221" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron germanium praseodymium (2/2/1)", "Iron praseodymium germanide (2/1/2)" ], "chemicalFormula": "Pr(FeGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.426946159185623, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 88.9586795783991, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4255465260000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9414144999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr1Fe2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.07369526, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21221.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21222", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21222" }, { "name": "ICSD", "value": "172489" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21222" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disamarium indium digermanide" ], "chemicalFormula": "Sm2InGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.681283833843674, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 242.47512180040883, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7387820659999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm4In2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.19434558, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21222.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21223", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21223" }, { "name": "ICSD", "value": "414077" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21223" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium nickel indide (1/1/2)" ], "chemicalFormula": "YbIn2Ni", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.995003665265196, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 170.34386514301215, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.43904112375000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb2In4Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.01013973, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21223.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21224", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21224" }, { "name": "ICSD", "value": "99098" }, { "name": "ICSD", "value": "637749" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21224" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium ruthenium germanide (1/2/2)", "Ruthenium samarium germanide (2/1/2)" ], "chemicalFormula": "Sm(GeRu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.98175735663501, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.02910202030408, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.662418903999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm1Ge2Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.80940542, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21224.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21225", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21225" }, { "name": "ICSD", "value": "73038" }, { "name": "ICSD", "value": "604295" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21225" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Osmium plutonium silicide (2/1/2)", "Plutonium osmium silicide (1/2/2)" ], "chemicalFormula": "Pu(SiOs)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.72755265541899, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 82.33181068098078, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16692653137499888, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13675923062499962, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00722042, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pu1Si2Os2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.4519852, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21225.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21227", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21227" }, { "name": "ICSD", "value": "43019" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21227" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium titanium antimonide (3/1/5)" ], "chemicalFormula": "U3TiSb5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.27930761376665, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 442.86833419062566, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.39020933074074154, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8754667055555555, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U6Ti2Sb10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -131.82937053, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21227.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21228", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21228" }, { "name": "ICSD", "value": "172798" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21228" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium copper(I) fluoride selenide" ], "chemicalFormula": "SrCuSeF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.546136592954886, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.1779947179754, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1539668886959373, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1989, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Cu2Se2F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.61737244, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21228.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21229", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21229" }, { "name": "ICSD", "value": "106690" }, { "name": "ICSD", "value": "611854" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21229" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold europium silicide (2/1/2)" ], "chemicalFormula": "Eu(SiAu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.140020807607886, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 98.5952193996385, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.540038569, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3739642, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1Si2Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.41095004, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21229.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2123", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2123" }, { "name": "ICSD", "value": "54403" }, { "name": "ICSD", "value": "58559" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2123" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gold niobium (2/3)", "Niobium gold (3/2)" ], "chemicalFormula": "Nb3Au2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.332303496278051, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.57231589016745, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14292556799999973, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 234.0, 153.0, 132.0, 0.0, 0.0, 0.0 ], [ 153.0, 234.0, 132.0, -0.0, 0.0, 0.0 ], [ 132.0, 132.0, 253.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 64.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 64.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 81.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.2, -4.2, -2.1, -0.0, 0.0, 0.0 ], [ -4.2, 8.2, -2.1, 0.0, 0.0, 0.0 ], [ -2.1, -2.1, 6.1, -0.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 15.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.5, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 12.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 173.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 173.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 173.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb3Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.61114241, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2123.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21230", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21230" }, { "name": "ICSD", "value": "417873" }, { "name": "ICSD", "value": "613074" }, { "name": "ICSD", "value": "613051" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21230" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium cobalt boride (1/1/4)" ], "chemicalFormula": "GdCoB4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.446956567479128, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 231.39060933676598, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5525932473611105, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025599999999999845, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1317313166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd4Co4B16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -204.95760667, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21230.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21231", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21231" }, { "name": "ICSD", "value": "51494" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21231" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ditin hexacyanoferrate(II)" ], "chemicalFormula": "FeSn2(CN)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9505744310679254, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 252.89834099739724, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07827596688133269, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1198509683733322, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5469999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.005978506666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3", "name": "Space Group" }, { "scalars": 147, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe1Sn2C6N6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.37369512, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21231.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21232", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21232" }, { "name": "ICSD", "value": "412914" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21232" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium rhodium indium" ], "chemicalFormula": "TmInRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.18356158508241, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 189.14605794703456, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7613242216666668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.222222222222222e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm3In3Rh3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.50424424, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21232.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21233", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21233" }, { "name": "ICSD", "value": "42929" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21233" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium indium nitride (3/1/1)" ], "chemicalFormula": "Ti3InN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.099079402156871, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 74.17078022802801, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9411390124760004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005985500333331117, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 135.0, 162.0, 162.0, 0.0, 0.0, 0.0 ], [ 162.0, 135.0, 162.0, 0.0, 0.0, 0.0 ], [ 162.0, 162.0, 135.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 55.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 55.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 55.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -23.8, 13.0, 13.0, 0.0, 0.0, 0.0 ], [ 13.0, -23.8, 13.0, 0.0, 0.0, 0.0 ], [ 13.0, 13.0, -23.8, -0.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 18.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.54, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -7.6, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti3In1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.07414545, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21233.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21234", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21234" }, { "name": "ICSD", "value": "106634" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21234" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium zinc silicide (1/1/1)" ], "chemicalFormula": "EuZnSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.222456923709782, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 131.00722037534797, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.49357402499999975, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008399999999999963, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3410471999999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2Zn2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.97966268, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21234.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21235", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21235" }, { "name": "ICSD", "value": "103813" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21235" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium manganese vanadium (1/2/1)" ], "chemicalFormula": "Mn2VGa", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.635099809405493, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 50.139701133142324, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22451225693965338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49344385, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2V1Ga1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.32533044, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21235.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21236", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21236" }, { "name": "ICSD", "value": "59191" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21236" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Barium platinum phosphide (1/1/1)" ], "chemicalFormula": "BaPPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.304911659669578, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 290.6302031024034, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0852369118650802, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 110.0, 64.0, 64.0, 0.0, 0.0, 0.0 ], [ 64.0, 110.0, 64.0, 0.0, 0.0, 0.0 ], [ 64.0, 64.0, 110.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 38.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 38.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 38.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 15.9, -5.9, -5.9, 0.0, 0.0, 0.0 ], [ -5.9, 15.9, -5.9, 0.0, 0.0, 0.0 ], [ -5.9, -5.9, 15.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 26.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 26.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba4P4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.57013319, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21236.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21237", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21237" }, { "name": "ICSD", "value": "43677" }, { "name": "ICSD", "value": "623423" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21237" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt germanide (1/1)" ], "chemicalFormula": "CoGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.165893209919385, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 107.02192920790326, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.21688651375000045, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009699999999999598, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 202.0, 106.0, 90.0, 0.0, -21.0, 0.0 ], [ 106.0, 284.0, 106.0, 0.0, 0.0, 0.0 ], [ 90.0, 106.0, 314.0, 0.0, -11.0, 0.0 ], [ 0.0, 0.0, 0.0, 96.0, 0.0, -8.0 ], [ -21.0, 0.0, -11.0, 0.0, 69.0, 0.0 ], [ 0.0, 0.0, 0.0, -8.0, 0.0, 94.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.8, -2.1, -1.2, 0.0, 1.9, 0.0 ], [ -2.1, 4.7, -1.0, 0.0, -0.8, 0.0 ], [ -1.2, -1.0, 3.9, 0.0, 0.3, 0.0 ], [ 0.0, 0.0, 0.0, 10.5, 0.0, 0.9 ], [ 1.9, -0.8, 0.3, 0.0, 15.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.9, 0.0, 10.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 152.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 148.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 156.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.66635919, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21237.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21238", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21238" }, { "name": "ICSD", "value": "652392" }, { "name": "ICSD", "value": "26570" }, { "name": "ICSD", "value": "652396" }, { "name": "ICSD", "value": "652406" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21238" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium silicide (1/1)", "Thorium silicide" ], "chemicalFormula": "ThSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.898155170009522, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 194.1729661469217, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6998693874999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.94813682, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21238.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21239", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21239" }, { "name": "ICSD", "value": "51493" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21239" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilead hexacyanoferrate(II)" ], "chemicalFormula": "FePb2(CN)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.048077240973901, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 256.93125277292677, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.045929325548000104, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1288298588413328, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4058, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.006044946666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3", "name": "Space Group" }, { "scalars": 147, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe1Pb2C6N6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.24005062, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21239.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2124", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2124" }, { "name": "ICSD", "value": "639686" }, { "name": "ICSD", "value": "601431" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2124" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium antimonide (4/3)", "Holmium antimonide(4/3)" ], "chemicalFormula": "Ho4Sb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.859710396180764, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 384.22351147020316, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9691885635714286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024954181428570976, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho8Sb6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.95645145, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2124.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21240", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21240" }, { "name": "ICSD", "value": "636280" }, { "name": "ICSD", "value": "53626" }, { "name": "ICSD", "value": "602051" }, { "name": "ICSD", "value": "636276" }, { "name": "ICSD", "value": "636277" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21240" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium rhodium silicide (1/2/2)" ], "chemicalFormula": "Gd(SiRh)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.322002977667928, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.65186299461698, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1106320769999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4239777, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Si2Rh2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.20206145, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21240.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21242", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21242" }, { "name": "ICSD", "value": "409534" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21242" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium lithium plumbide" ], "chemicalFormula": "YbLiPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.299931685301557, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.38593196264665, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4787515855555557, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6m2", "name": "Space Group" }, { "scalars": 187, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li3Yb3Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.72169252, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21242.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21243", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21243" }, { "name": "ICSD", "value": "28646" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21243" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium trinitromercurate" ], "chemicalFormula": "TlHg(NO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.03021274792005, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 223.72409423580447, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012270705941818056, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8812339873972759, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36363656363636365, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm3", "name": "Space Group" }, { "scalars": 200, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tl1Hg1N3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.79226508, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21243.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21244", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21244" }, { "name": "ICSD", "value": "53143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21244" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium rhodium nitride (3/1/1)" ], "chemicalFormula": "Cr3RhN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.13330513160454, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.71682046569924, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3237827444760001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02448469333333314, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01092344, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr3Rh1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.83630311, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21244.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21245", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21245" }, { "name": "ICSD", "value": "621865" }, { "name": "ICSD", "value": "621890" }, { "name": "ICSD", "value": "106419" }, { "name": "ICSD", "value": "621881" }, { "name": "ICSD", "value": "657183" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21245" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium platinum (1/1)" ], "chemicalFormula": "CePt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.750922938748682, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 94.73513684338262, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0908365824999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2882799, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce2Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.35363791, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21245.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21246", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21246" }, { "name": "ICSD", "value": "416561" }, { "name": "ICSD", "value": "58666" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21246" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium lead (2/1)", "Dibarium plumbide" ], "chemicalFormula": "Ba2Pb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.787075404928685, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 553.0512497266444, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5444270266666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.031400000000000095, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.166666666666666e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba8Pb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.748081, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21246.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21248", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21248" }, { "name": "ICSD", "value": "411882" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21248" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium iridium silicide (1/1/1)" ], "chemicalFormula": "NbSiIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.487745686631465, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.0957692937318, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8442962191666664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4158333333333335e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 374.0, 150.0, 188.0, 0.0, 0.0, 0.0 ], [ 150.0, 444.0, 179.0, 0.0, 0.0, 0.0 ], [ 188.0, 179.0, 353.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 129.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 138.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 130.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.8, -0.6, -1.7, 0.0, 0.0, 0.0 ], [ -0.6, 2.9, -1.2, 0.0, 0.0, 0.0 ], [ -1.7, -1.2, 4.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 244.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 244.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 245.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 123.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb4Si4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -107.76333203, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21248.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21249", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21249" }, { "name": "ICSD", "value": "643705" }, { "name": "ICSD", "value": "76235" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21249" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese yttrium silicide (1/1/1)" ], "chemicalFormula": "YMnSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.172534667768953, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 110.38899510542066, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5835853387931019, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62086515, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 155.0, 88.0, 57.0, 0.0, 0.0, 0.0 ], [ 88.0, 155.0, 57.0, 0.0, 0.0, 0.0 ], [ 57.0, 57.0, 111.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 61.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 61.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 99.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.2, -4.8, -2.8, 0.0, 0.0, 0.0 ], [ -4.8, 10.2, -2.8, 0.0, 0.0, 0.0 ], [ -2.8, -2.8, 11.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.92, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y2Mn2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.60741535, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21249.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2125", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2125" }, { "name": "ICSD", "value": "26844" }, { "name": "ICSD", "value": "159326" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2125" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tellurite", "Tellurium oxide" ], "chemicalFormula": "TeO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.3627200497993295, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 395.3516375031536, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.509326319583333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2279000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 84.0, 13.0, 24.0, 0.0, 0.0, 0.0 ], [ 13.0, 25.0, 12.0, 0.0, 0.0, 0.0 ], [ 24.0, 12.0, 33.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 33.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 15.0, -2.8, -9.8, 0.0, 0.0, 0.0 ], [ -2.8, 49.0, -16.2, 0.0, 0.0, 0.0 ], [ -9.8, -16.2, 43.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 73.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 30.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 54.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.89, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Te8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -129.09495941, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2125.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21251", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21251" }, { "name": "ICSD", "value": "600552" }, { "name": "ICSD", "value": "603088" }, { "name": "ICSD", "value": "106740" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21251" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium nickel uranium (5/1/1)", "Nickel uranium gallide (1/1/5)", "Uranium nickel gallide (1/1/5)" ], "chemicalFormula": "UGa5Ni", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.710602269158679, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.02337855817918, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3225069428571418, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19325444285714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Ga5Ni1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.48317046, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21251.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21252", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21252" }, { "name": "ICSD", "value": "23656" }, { "name": "ICSD", "value": "613069" }, { "name": "ICSD", "value": "659055" }, { "name": "ICSD", "value": "87162" }, { "name": "ICSD", "value": "656894" }, { "name": "ICSD", "value": "613055" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21252" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium cobalt boride (1/3/2)", "Cobalt gadolinium boride (3/1/2)" ], "chemicalFormula": "GdCo3B2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.978725417040518, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 65.77843541861311, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45986606722222234, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.028999999999999915, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1525852833333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Co3B2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.54612653, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21252.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21253", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21253" }, { "name": "ICSD", "value": "161745" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21253" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium europium (1/1)" ], "chemicalFormula": "EuMg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.227674112224852, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.23464943037253, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08210487000000022, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04520000000000035, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.600071, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu1Mg1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.06938003, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21253.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21255", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21255" }, { "name": "ICSD", "value": "103492" }, { "name": "ICSD", "value": "631981" }, { "name": "ICSD", "value": "43054" }, { "name": "ICSD", "value": "159920" }, { "name": "ICSD", "value": "159921" }, { "name": "ICSD", "value": "602164" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21255" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron germanide (1/1)", "Iron germanium (1/1)", "Iron germanide (1/1) - epsilon" ], "chemicalFormula": "FeGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.376046195040583, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 101.88785414818325, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09741650374999988, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.028376935416666527, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09649999999999981, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.53462, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 245.0, 106.0, 106.0, 0.0, 0.0, 0.0 ], [ 106.0, 245.0, 106.0, 0.0, 0.0, 0.0 ], [ 106.0, 106.0, 245.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 95.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 95.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 95.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.5, -1.7, -1.7, 0.0, 0.0, 0.0 ], [ -1.7, 5.5, -1.7, 0.0, 0.0, 0.0 ], [ -1.7, -1.7, 5.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.11443345, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21255.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21256", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21256" }, { "name": "ICSD", "value": "31017" }, { "name": "ICSD", "value": "69534" }, { "name": "ICSD", "value": "30831" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21256" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese carbide (7/3)" ], "chemicalFormula": "Mn7C3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.854111070404409, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 355.69654259164867, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07080375484051586, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009789741548912545, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5749999999999997e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn28C12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -369.99963733, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21256.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21258", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21258" }, { "name": "ICSD", "value": "410438" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21258" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium palladium indium (1/1/2)" ], "chemicalFormula": "EuIn2Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.394998014156103, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 193.0616785995469, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6370523450000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007000000000000561, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7641085125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2In4Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.95129473, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21258.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21259", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21259" }, { "name": "ICSD", "value": "28657" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21259" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium copper hexacyanoferrate(II)" ], "chemicalFormula": "Na2FeCu(CN)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.984571768263854, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 268.9858115194102, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0379936145762505, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32056549849609794, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06825504375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na2Fe1Cu1C6N6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -117.64531475, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21259.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2126", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2126" }, { "name": "ICSD", "value": "638580" }, { "name": "ICSD", "value": "104212" }, { "name": "ICSD", "value": "104213" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2126" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium iridium (1/3)" ], "chemicalFormula": "HfIr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 20.07022250151193, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 62.477684103820934, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7992921637499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 398.0, 215.0, 215.0, 0.0, 0.0, 0.0 ], [ 215.0, 398.0, 215.0, 0.0, 0.0, 0.0 ], [ 215.0, 215.0, 398.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 206.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 206.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 206.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.0, -1.4, -1.4, 0.0, 0.0, 0.0 ], [ -1.4, 4.0, -1.4, 0.0, 0.0, 0.0 ], [ -1.4, -1.4, 4.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 4.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 276.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 149.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 276.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 137.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 276.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 160.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.84, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf1Ir3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.75091122, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2126.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21260", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21260" }, { "name": "ICSD", "value": "161120" }, { "name": "ICSD", "value": "161121" }, { "name": "ICSD", "value": "161122" }, { "name": "ICSD", "value": "103635" }, { "name": "ICSD", "value": "633740" }, { "name": "ICSD", "value": "103634" }, { "name": "ICSD", "value": "152339" }, { "name": "ICSD", "value": "161109" }, { "name": "ICSD", "value": "161112" }, { "name": "ICSD", "value": "633747" }, { "name": "ICSD", "value": "161119" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21260" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron stannide (1/1)", "Iron tin (1/1)" ], "chemicalFormula": "FeSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.992861210745361, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 108.79284540765534, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0818333332405246e-05, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0818333332405246e-05, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9636305666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 185.0, 86.0, 43.0, 0.0, 0.0, -0.0 ], [ 86.0, 185.0, 43.0, -0.0, -0.0, -0.0 ], [ 43.0, 43.0, 189.0, 0.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 48.0, -0.0, 0.0 ], [ -0.0, -0.0, -0.0, -0.0, 48.0, 0.0 ], [ -0.0, -0.0, -0.0, -0.0, -0.0, 50.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.0, -3.0, -0.9, -0.0, -0.0, 0.0 ], [ -3.0, 7.0, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, -0.9, 5.7, -0.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 20.8, 0.0, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, 20.8, -0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 20.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe3Sn3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.41159883, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21260.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21263", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21263" }, { "name": "ICSD", "value": "57474" }, { "name": "ICSD", "value": "54350" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21263" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium antimonide (1/1) - HP" ], "chemicalFormula": "PuSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.393305785236354, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 53.308383641557846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5242855734374992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06175009000000031, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.70869445, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.50467188, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21263.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21264", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21264" }, { "name": "ICSD", "value": "157283" }, { "name": "ICSD", "value": "160621" }, { "name": "ICSD", "value": "157939" }, { "name": "ICSD", "value": "240757" }, { "name": "ICSD", "value": "240758" }, { "name": "ICSD", "value": "166459" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21264" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Osmium nitride (1/2)", "Osmium(VI) nitride", "Osmium dinitride", "Osmium nitride (1/2) - marcasite-type" ], "chemicalFormula": "OsN2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.065789836743065, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.473364332287154, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27136577008000035, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27136577008000273, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Os2N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.61654254, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21264.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21266", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21266" }, { "name": "ICSD", "value": "93598" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21266" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead borophosphate(V)" ], "chemicalFormula": "BPPbO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.543475769140413, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 295.6378143517353, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5659887230431546, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.259, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3_121", "name": "Space Group" }, { "scalars": 152, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "B3P3Pb3O15", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -172.43385232, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21266.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21267", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21267" }, { "name": "ICSD", "value": "107347" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21267" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium indium palladium (2/1/2)" ], "chemicalFormula": "Yb2InPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.056066268897144, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 222.50612548506885, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8080409600000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014026089333334824, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4In2Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.32905958, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21267.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21268", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21268" }, { "name": "ICSD", "value": "24801" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21268" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silicon arsenide (1/2)" ], "chemicalFormula": "SiAs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.187400199231066, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 227.82705799851627, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05088787916666663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12695909291666663, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.166666666666666e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Si4As8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.35537585, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21268.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21269", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21269" }, { "name": "ICSD", "value": "57641" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21269" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium cobalt uranium (1/2/2)" ], "chemicalFormula": "U2AlCo2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.095397876829693, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 170.48437303547146, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2543052180000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06034074000000089, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08040649, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Al2Co4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.65668112, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21269.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2127", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2127" }, { "name": "ICSD", "value": "649426" }, { "name": "ICSD", "value": "649411" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2127" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium telluride (3/4)" ], "chemicalFormula": "Pr3Te4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.001042856514574, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 442.64461975447455, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4483259207142858, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009713796607142555, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1428571428571427e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr6Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.08635545, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2127.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21271", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21271" }, { "name": "ICSD", "value": "85859" }, { "name": "ICSD", "value": "80011" }, { "name": "ICSD", "value": "80012" }, { "name": "ICSD", "value": "80013" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21271" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium manganese germanide (1/1/1)", "Praseodymium manganese germanide (1/1/1) - LT" ], "chemicalFormula": "PrMnGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.779698665605981, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 131.51939880188937, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4293896137931033, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1280341945402288, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1095451666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr2Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.69735423, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21271.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21272", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21272" }, { "name": "ICSD", "value": "103273" }, { "name": "ICSD", "value": "53402" }, { "name": "ICSD", "value": "83223" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21272" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Erbium nickel antimonide (1/1/1)" ], "chemicalFormula": "ErNiSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.191792772060879, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 62.81581709167108, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9062063633333324, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2741000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.19590333, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.19590333, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.19590333 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.113105, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Er1Ni1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.18974076, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21272.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21273", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21273" }, { "name": "ICSD", "value": "44753" }, { "name": "ICSD", "value": "180602" }, { "name": "ICSD", "value": "633877" }, { "name": "ICSD", "value": "169974" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21273" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron telluride", "Iron telluride (1/1)", "Iron telluride - beta" ], "chemicalFormula": "FeTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.5673679224684225, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.76701593668318, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.04949357749999983, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08194565250000085, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.10548895, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 70.0, 51.0, 11.0, 0.0, 0.0, 0.0 ], [ 51.0, 70.0, 11.0, 0.0, 0.0, 0.0 ], [ 11.0, 11.0, 8.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 38.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 32.0, -20.8, -15.2, 0.0, 0.0, 0.0 ], [ -20.8, 32.0, -15.2, 0.0, 0.0, 0.0 ], [ -15.2, -15.2, 162.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 106.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 106.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 26.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 7.96, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe2Te2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.40486287, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21273.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21276", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21276" }, { "name": "ICSD", "value": "648449" }, { "name": "ICSD", "value": "648450" }, { "name": "ICSD", "value": "648452" }, { "name": "ICSD", "value": "648453" }, { "name": "ICSD", "value": "38293" }, { "name": "ICSD", "value": "657560" }, { "name": "ICSD", "value": "169770" }, { "name": "ICSD", "value": "53932" }, { "name": "ICSD", "value": "600243" }, { "name": "ICSD", "value": "601032" }, { "name": "ICSD", "value": "63095" }, { "name": "ICSD", "value": "601051" }, { "name": "ICSD", "value": "62190" }, { "name": "ICSD", "value": "62191" }, { "name": "ICSD", "value": "62192" }, { "name": "ICSD", "value": "62193" }, { "name": "ICSD", "value": "648434" }, { "name": "ICSD", "value": "648435" }, { "name": "ICSD", "value": "648436" }, { "name": "ICSD", "value": "648437" }, { "name": "ICSD", "value": "648439" }, { "name": "ICSD", "value": "648440" }, { "name": "ICSD", "value": "648441" }, { "name": "ICSD", "value": "648442" }, { "name": "ICSD", "value": "648443" }, { "name": "ICSD", "value": "648444" }, { "name": "ICSD", "value": "603902" }, { "name": "ICSD", "value": "648447" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21276" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead sulfide", "Galena" ], "chemicalFormula": "PbS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.345705524996101, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.08722737129813, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8746179820312503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4607999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 121.0, 18.0, 18.0, 0.0, 0.0, 0.0 ], [ 18.0, 121.0, 18.0, 0.0, 0.0, 0.0 ], [ 18.0, 18.0, 121.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 20.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.6, -1.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, 8.6, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, -1.1, 8.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 50.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 50.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 50.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pb1S1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.91379787, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21276.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21277", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21277" }, { "name": "ICSD", "value": "53625" }, { "name": "ICSD", "value": "636238" }, { "name": "ICSD", "value": "602025" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21277" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium platinum silicide (1/2/2)" ], "chemicalFormula": "Gd(SiPt)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.394103129606496, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 87.96506538396443, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.027965537, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06233912299999922, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0027999999999996916, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.41467574, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Si2Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.19991237, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21277.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21278", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21278" }, { "name": "ICSD", "value": "414474" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21278" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium iridium indide (1/1/2)" ], "chemicalFormula": "CeIn2Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.242139259571022, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 182.22197008763067, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5226529874999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03907829562499998, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0307552375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2In4Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.68119176, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21278.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21279", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21279" }, { "name": "ICSD", "value": "631680" }, { "name": "ICSD", "value": "53446" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21279" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium silicide (1/1)" ], "chemicalFormula": "EuSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.916711426223832, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 101.06262784135959, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5973322525000011, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5845266, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.8632125, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21279.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2128", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2128" }, { "name": "ICSD", "value": "413280" }, { "name": "ICSD", "value": "151195" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2128" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Palladium stannide (1/4)", "Palladium tin (4/16)" ], "chemicalFormula": "Sn4Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.732656166028759, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 249.64380479267007, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2388868389999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ccce", "name": "Space Group" }, { "scalars": 68, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 104.0, 36.0, 37.0, 0.0, 0.0, 0.0 ], [ 36.0, 90.0, 36.0, 0.0, 0.0, 0.0 ], [ 37.0, 36.0, 95.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 32.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.0, -3.5, -3.4, 0.0, 0.0, 0.0 ], [ -3.5, 14.1, -4.0, 0.0, 0.0, 0.0 ], [ -3.4, -4.0, 13.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 79.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 31.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 54.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.71, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sn8Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.81086653, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2128.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21280", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21280" }, { "name": "ICSD", "value": "72269" }, { "name": "ICSD", "value": "245606" }, { "name": "ICSD", "value": "245607" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21280" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium plumbate", "Barium plumbate(IV)" ], "chemicalFormula": "BaPbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.852238714294035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.00860376121543, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0992563627500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027567848000002115, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba1Pb1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.82293684, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21280.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21281", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21281" }, { "name": "ICSD", "value": "41976" }, { "name": "ICSD", "value": "637108" }, { "name": "ICSD", "value": "637112" }, { "name": "ICSD", "value": "55340" }, { "name": "ICSD", "value": "637110" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21281" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium dimanganese germanide", "Thorium manganese germanide (1/2/2)", "Germanium manganese thorium (2/2/1)", "Manganese thorium germanide (2/1/2)" ], "chemicalFormula": "Th(MnGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.1360537425546, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 88.55079785600083, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46410458655172276, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7969993200000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Th1Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.29664458, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21281.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21282", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21282" }, { "name": "ICSD", "value": "4432" }, { "name": "ICSD", "value": "31816" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21282" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium sulfate(IV)" ], "chemicalFormula": "Na2SO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.556272649035942, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 163.75316863578013, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.153210193802084, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04119005916666563, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.908899999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3", "name": "Space Group" }, { "scalars": 147, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4S2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.41817985, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21282.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21283", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21283" }, { "name": "ICSD", "value": "62140" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21283" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium trioxoplumbate" ], "chemicalFormula": "Cs2PbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.092228067525869, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 284.01953619132314, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5707503806250003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0002467341666623213, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3724, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016563225, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs4Pb2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.0711785, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21283.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21284", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21284" }, { "name": "ICSD", "value": "26459" }, { "name": "ICSD", "value": "60739" }, { "name": "ICSD", "value": "60740" }, { "name": "ICSD", "value": "60741" }, { "name": "ICSD", "value": "60742" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21284" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium manganese arsenide", "Lithium manganese arsenic" ], "chemicalFormula": "LiMnAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.3468504318461, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 104.51833988864826, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.29918157712643634, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13696870706896735, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1623530499999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li2Mn2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.24764203, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21284.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21286", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21286" }, { "name": "ICSD", "value": "52968" }, { "name": "ICSD", "value": "52969" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21286" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt manganese germanide" ], "chemicalFormula": "MnCoGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.950961408368522, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 155.80967247457542, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20138608462643623, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005700000000000038, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2397727833333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 179.0, 100.0, 102.0, 0.0, 0.0, 0.0 ], [ 100.0, 259.0, 131.0, 0.0, 0.0, 0.0 ], [ 102.0, 131.0, 219.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 68.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 83.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 59.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.1, -1.8, -2.8, 0.0, 0.0, 0.0 ], [ -1.8, 5.9, -2.7, 0.0, 0.0, 0.0 ], [ -2.8, -2.7, 7.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 144.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 147.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn4Co4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.98530069, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21286.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21287", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21287" }, { "name": "ICSD", "value": "605276" }, { "name": "ICSD", "value": "52574" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21287" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver gadolinium silicide (2/1/2)" ], "chemicalFormula": "Gd(SiAg)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.52235855235465, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 94.73525636611633, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4099754110000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0129999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4025149000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Si2Ag2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.66374556, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21287.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21288", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21288" }, { "name": "ICSD", "value": "87511" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21288" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum indium germanide (2/1/2)" ], "chemicalFormula": "La2InGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.709880053491345, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 266.23985040063013, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7754455600000008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4In2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.39165485, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21288.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21289", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21289" }, { "name": "ICSD", "value": "106185" }, { "name": "ICSD", "value": "653303" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21289" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium zinc (1/3)" ], "chemicalFormula": "TiZn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.6976594455028, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.517795907753225, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18821745166666703, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.75e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 97.0, 95.0, 95.0, 0.0, 0.0, 0.0 ], [ 95.0, 97.0, 95.0, 0.0, 0.0, 0.0 ], [ 95.0, 95.0, 97.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 75.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 75.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 75.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 279.6, -138.1, -138.1, 0.0, 0.0, 0.0 ], [ -138.1, 279.6, -138.1, 0.0, 0.0, 0.0 ], [ -138.1, -138.1, 279.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 72.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti1Zn3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.46751087, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21289.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2129", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2129" }, { "name": "ICSD", "value": "109216" }, { "name": "ICSD", "value": "150505" }, { "name": "ICSD", "value": "637288" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2129" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Germanium neodymium (2/1)", "Neodymium germanide (1/2)", "Neodymium germanium (1/2)" ], "chemicalFormula": "NdGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.833919429107413, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 140.6989223308871, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6102222166666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0557441645833352, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.68583987, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2129.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21290", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21290" }, { "name": "ICSD", "value": "411457" }, { "name": "ICSD", "value": "154893" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21290" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium platinum indide (1/1/1)", "Holmium platinum indium (1/1/1)" ], "chemicalFormula": "HoInPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.039085983412823, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 196.47942112758554, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0099586011111101, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3333333333333334e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho3In3Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.15953295, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21290.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21292", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21292" }, { "name": "ICSD", "value": "77043" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21292" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trithulium indium monocarbide" ], "chemicalFormula": "Tm3InC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.3013072772021195, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 166.97638104980257, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6112660832499999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9083309603333345, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.932e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm3In1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.33058977, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21292.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21293", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21293" }, { "name": "ICSD", "value": "10051" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21293" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium indium (3/2)" ], "chemicalFormula": "Li3In2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.325350640260945, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 96.15334159120296, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30562595599999975, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08809999999999985, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Li3In2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.6978219, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21293.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21294", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21294" }, { "name": "ICSD", "value": "640694" }, { "name": "ICSD", "value": "108567" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21294" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium yttrium (1/2)" ], "chemicalFormula": "Y2In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.669658262428479, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 171.41174434115499, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3940015816666668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16319415, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Y4In2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.68007495, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21294.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21295", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21295" }, { "name": "ICSD", "value": "640067" }, { "name": "ICSD", "value": "59421" }, { "name": "ICSD", "value": "59422" }, { "name": "ICSD", "value": "59423" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21295" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium neodymium (1/2)" ], "chemicalFormula": "Nd2In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.157556847384849, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 187.13052014720057, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34630506499999986, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21192756666666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd4In2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.58799927, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21295.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21296", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21296" }, { "name": "ICSD", "value": "105604" }, { "name": "ICSD", "value": "648397" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21296" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead platinum (4/1)" ], "chemicalFormula": "PtPb4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.968308931593501, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 284.11686936005486, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13682748700000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5320000000000002e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nbm", "name": "Space Group" }, { "scalars": 125, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pt2Pb8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.07910829, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21296.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21297", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21297" }, { "name": "ICSD", "value": "412250" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21297" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium ruthenium stannide (1/1/4)" ], "chemicalFormula": "LiSn4Ru", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.586188363529134, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 255.16022652343517, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.25538481416666653, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 142.0, 29.0, 34.0, -0.0, 0.0, 0.0 ], [ 29.0, 142.0, 34.0, 0.0, 0.0, 0.0 ], [ 34.0, 34.0, 134.0, -0.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 36.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 36.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 57.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.7, -1.2, -1.7, 0.0, 0.0, 0.0 ], [ -1.2, 7.7, -1.7, -0.0, 0.0, 0.0 ], [ -1.7, -1.7, 8.3, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 27.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.6, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 17.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li2Sn8Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.49256718, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21297.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21298", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21298" }, { "name": "ICSD", "value": "31644" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21298" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium silicide (1/2)" ], "chemicalFormula": "NpSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.859618300998743, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.89680129980582, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.256210256249999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2945957833333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np2Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.12246853, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21298.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21299", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21299" }, { "name": "ICSD", "value": "622497" }, { "name": "ICSD", "value": "622501" }, { "name": "ICSD", "value": "622503" }, { "name": "ICSD", "value": "622504" }, { "name": "ICSD", "value": "603918" }, { "name": "ICSD", "value": "52942" }, { "name": "ICSD", "value": "169878" }, { "name": "ICSD", "value": "43039" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21299" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt(II) dichromium(III) sulfide", "Cobalt dichromium tetrasulfide", "Cobalt chromium sulfide (1/2/4)", "Cobalt dichromium sulfide" ], "chemicalFormula": "Cr2CoS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.116191834602013, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.9378751299184, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9816456423214289, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029305352976195742, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.43189055, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4Co2S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.23274945, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21299.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-213", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-213" }, { "name": "ICSD", "value": "619496" }, { "name": "ICSD", "value": "619500" }, { "name": "ICSD", "value": "58926" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-213" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium palladium (1/1)" ], "chemicalFormula": "CaPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.503292407421506, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 44.20365352940366, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6810262700000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 80.0, 47.0, 47.0, 0.0, 0.0, 0.0 ], [ 47.0, 80.0, 47.0, 0.0, 0.0, 0.0 ], [ 47.0, 47.0, 80.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 26.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 26.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 22.1, -8.2, -8.2, 0.0, 0.0, 0.0 ], [ -8.2, 22.1, -8.2, 0.0, 0.0, 0.0 ], [ -8.2, -8.2, 22.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 37.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 37.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 37.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca1Pd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.53349, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-213.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2130", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2130" }, { "name": "ICSD", "value": "104804" }, { "name": "ICSD", "value": "154469" }, { "name": "ICSD", "value": "642454" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2130" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium nickel (1/2)" ], "chemicalFormula": "LuNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.057055423930262, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 87.81087640233423, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5187027633333324, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Lu2Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.27296232, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2130.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21300", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21300" }, { "name": "ICSD", "value": "153768" }, { "name": "ICSD", "value": "97353" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21300" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium germanide (5/4)" ], "chemicalFormula": "Yb5Ge4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.389104166478946, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 915.0843404727805, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.667143513055555, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb20Ge16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -128.55398175, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21300.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21301", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21301" }, { "name": "ICSD", "value": "59446" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21301" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium nickel scandium (1/2/1)" ], "chemicalFormula": "ScInNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.4365885611754505, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 61.88807486955086, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45139184750000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc1In1Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.4118945, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21301.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21305", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21305" }, { "name": "ICSD", "value": "636059" }, { "name": "ICSD", "value": "636044" }, { "name": "ICSD", "value": "636010" }, { "name": "ICSD", "value": "636012" }, { "name": "ICSD", "value": "55503" }, { "name": "ICSD", "value": "636048" }, { "name": "ICSD", "value": "168658" }, { "name": "ICSD", "value": "107028" }, { "name": "ICSD", "value": "636023" }, { "name": "ICSD", "value": "636056" }, { "name": "ICSD", "value": "104091" }, { "name": "ICSD", "value": "104092" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21305" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium nickel (1/5)" ], "chemicalFormula": "GdNi5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.192615972242976, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 81.41677223504651, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31645858749999906, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.038399999999999324, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9155476166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd1Ni5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.88409772, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21305.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21306", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21306" }, { "name": "ICSD", "value": "625085" }, { "name": "ICSD", "value": "165246" }, { "name": "ICSD", "value": "53079" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21306" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt titanium silicide (1/1/1)", "Cobalt silicon titanium (1/1/1)", "Titanium cobalt silicide (1/1/1)" ], "chemicalFormula": "TiCoSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.728227649222925, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 156.40645599273276, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8094577130555566, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 285.0, 112.0, 115.0, 0.0, 0.0, 0.0 ], [ 112.0, 313.0, 149.0, 0.0, 0.0, 0.0 ], [ 115.0, 149.0, 283.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 114.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 123.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 103.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.4, -1.0, -1.3, 0.0, 0.0, 0.0 ], [ -1.0, 4.5, -2.0, 0.0, 0.0, 0.0 ], [ -1.3, -2.0, 5.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 181.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 181.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti4Co4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.44779479, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21306.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21307", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21307" }, { "name": "ICSD", "value": "81536" }, { "name": "ICSD", "value": "79229" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21307" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium europium titanate" ], "chemicalFormula": "EuNaTiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.161651559381676, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 369.0857935433707, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.094365772380953, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8571411392857142, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Eu4Ti4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -232.4642963, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21307.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21308", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21308" }, { "name": "ICSD", "value": "640250" }, { "name": "ICSD", "value": "107415" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21308" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium palladium terbium (1/1/1)" ], "chemicalFormula": "TbInPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.42808546905017, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 200.87091098772453, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8308110155555563, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb3In3Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.04011435, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21308.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21309", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21309" }, { "name": "ICSD", "value": "86138" }, { "name": "ICSD", "value": "86139" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21309" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilead magnesiotellurate", "Elpasolite" ], "chemicalFormula": "MgTe(PbO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.350770563248375, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 131.69769709311544, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8814775892500009, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018264378166666262, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2615999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg1Te1Pb2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.35050031, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21309.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2131", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2131" }, { "name": "ICSD", "value": "30337" }, { "name": "ICSD", "value": "35226" }, { "name": "ICSD", "value": "412255" }, { "name": "ICSD", "value": "34673" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2131" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium diazide", "Strontium azide" ], "chemicalFormula": "SrN6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6156483080394133, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.9562461899209, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5159319748971427, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2903000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr2N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.02062744, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2131.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21310", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21310" }, { "name": "ICSD", "value": "85912" }, { "name": "ICSD", "value": "85913" }, { "name": "ICSD", "value": "85937" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21310" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium ruthenium germanide (1/1/1)" ], "chemicalFormula": "TbGeRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.656067998013864, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 228.81112489641535, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7165621863888892, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Ge4Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.66371413, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21310.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21312", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21312" }, { "name": "ICSD", "value": "85465" }, { "name": "ICSD", "value": "36507" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21312" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium nickel boride (1/12/6)" ], "chemicalFormula": "Ca(Ni2B)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.949601515497702, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 193.36586346692746, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3550331205263156, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02340000000000053, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca1Ni12B6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.14112324, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21312.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21313", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21313" }, { "name": "ICSD", "value": "617912" }, { "name": "ICSD", "value": "23586" }, { "name": "ICSD", "value": "617914" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21313" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gallium manganese carbide (1/3/1)" ], "chemicalFormula": "Mn3GaC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.374984402435572, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.512290408449125, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11325964557758539, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8075284399999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 434.0, 96.0, 96.0, 0.0, 0.0, 0.0 ], [ 96.0, 434.0, 96.0, 0.0, 0.0, 0.0 ], [ 96.0, 96.0, 434.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 89.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 89.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 89.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.5, -0.5, -0.5, 0.0, 0.0, 0.0 ], [ -0.5, 2.5, -0.5, 0.0, 0.0, 0.0 ], [ -0.5, -0.5, 2.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 208.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 208.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 208.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.51, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn3Ga1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.30065173, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21313.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21315", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21315" }, { "name": "ICSD", "value": "105323" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21315" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel plutonium (5/1)" ], "chemicalFormula": "PuNi5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.871296123127232, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 82.09553508108978, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18358313447916666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024499999999999744, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.51990535, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1Ni5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.31895091, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21315.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21316", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21316" }, { "name": "ICSD", "value": "411884" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21316" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tantalum iridium silicide (1/1/1)" ], "chemicalFormula": "TaSiIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.827141689792105, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.74924284017746, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8108465808333326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 394.0, 164.0, 201.0, 0.0, 0.0, 0.0 ], [ 164.0, 460.0, 189.0, 0.0, 0.0, 0.0 ], [ 201.0, 189.0, 370.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 133.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 143.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 135.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.6, -0.6, -1.7, 0.0, 0.0, 0.0 ], [ -0.6, 2.9, -1.1, 0.0, 0.0, 0.0 ], [ -1.7, -1.1, 4.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 259.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 258.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 123.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 259.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ta4Si4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.31158865, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21316.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21318", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21318" }, { "name": "ICSD", "value": "54316" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21318" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead platinum (2/1) - HT, HP" ], "chemicalFormula": "PtPb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.767222884860168, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 147.02629748803452, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15836653166666595, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 114.0, 56.0, 56.0, 0.0, 0.0, 0.0 ], [ 56.0, 98.0, 56.0, 0.0, 0.0, 0.0 ], [ 56.0, 56.0, 98.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.7, -5.0, -5.0, 0.0, 0.0, 0.0 ], [ -5.0, 17.0, -6.8, 0.0, 0.0, 0.0 ], [ -5.0, -6.8, 17.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 67.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 93.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 93.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.69, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pt2Pb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.86045913, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21318.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21319", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21319" }, { "name": "ICSD", "value": "76778" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21319" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium thallium carbide (3/1/1)" ], "chemicalFormula": "Ce3TlC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.248030901222241, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.47268442896058, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8763746642500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 2.048459731833333, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6086646, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce3Tl1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.03121626, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21319.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2132", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2132" }, { "name": "ICSD", "value": "626337" }, { "name": "ICSD", "value": "41827" }, { "name": "ICSD", "value": "37412" }, { "name": "ICSD", "value": "626341" }, { "name": "ICSD", "value": "152809" }, { "name": "ICSD", "value": "626339" }, { "name": "ICSD", "value": "181080" }, { "name": "ICSD", "value": "626364" }, { "name": "ICSD", "value": "626334" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2132" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Chromium vanadium nitride (1/1/2)", "Chromium nitride", "Chromium nitride - HT", "Carlsbergite", "Chromium nitride (1/1) - RS" ], "chemicalFormula": "CrN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.102430798860379, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 17.96009195474146, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.52711623119, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13583129999999954, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.24910635, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 309.0, 117.0, 117.0, 0.0, 0.0, 0.0 ], [ 117.0, 309.0, 117.0, 0.0, 0.0, 0.0 ], [ 117.0, 117.0, 309.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 82.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 82.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 82.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.1, -1.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, 4.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, -1.1, 4.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 181.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 181.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 181.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cr1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.64525991, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2132.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21320", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21320" }, { "name": "ICSD", "value": "634976" }, { "name": "ICSD", "value": "600394" }, { "name": "ICSD", "value": "106739" }, { "name": "ICSD", "value": "634978" }, { "name": "ICSD", "value": "634974" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21320" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium nickel uranium (1/1/1)" ], "chemicalFormula": "UGaNi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.889087407511042, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 153.54333233898686, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2957113388888896, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6257327555555556, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U3Ga3Ni3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.96831393, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21320.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21321", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21321" }, { "name": "ICSD", "value": "643587" }, { "name": "ICSD", "value": "601602" }, { "name": "ICSD", "value": "643579" }, { "name": "ICSD", "value": "24020" }, { "name": "ICSD", "value": "643574" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21321" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese perselenide", "Manganese(IV) selenide", "Manganese(II) diselenide" ], "chemicalFormula": "MnSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.03426785882672, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.30121210376282, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3056406345222709, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0407725333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn4Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.2210835, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21321.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21323", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21323" }, { "name": "ICSD", "value": "88165" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21323" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium iridium germanide (1/1/1)" ], "chemicalFormula": "DyGeIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.458022020425185, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 227.8509158190033, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9283099341666663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4Ge4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.49361071, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21323.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21325", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21325" }, { "name": "ICSD", "value": "38246" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21325" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium peroxide - phase IV, LT" ], "chemicalFormula": "KO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9204537666135773, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.94959011526608, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9292027991666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.052685725000000794, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1116, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3335067, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "K2O4", "name": "Full Formula" }, { "scalars": "superoxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.93119163, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21325.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21327", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21327" }, { "name": "ICSD", "value": "28639" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21327" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trirubidium hexanitro(III)iridate(III)" ], "chemicalFormula": "Rb3Ir(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.026326034193641, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 298.86183203143696, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3319572068509089, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.578330715108331, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001333759090909091, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb3Ir1N6O12", "name": "Full Formula" }, { "scalars": "superoxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.9732739, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21327.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21328", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21328" }, { "name": "ICSD", "value": "104272" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21328" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium tin (1/1)" ], "chemicalFormula": "HfSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.840845199166134, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 182.09361290728896, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2738999362500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08272769824999937, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 174.0, 66.0, 66.0, 0.0, 0.0, 0.0 ], [ 66.0, 174.0, 66.0, 0.0, 0.0, 0.0 ], [ 66.0, 66.0, 174.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.3, -2.0, -2.0, 0.0, 0.0, 0.0 ], [ -2.0, 7.3, -2.0, 0.0, 0.0, 0.0 ], [ -2.0, -2.0, 7.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 198.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 198.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 198.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 10.56, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf4Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.04575959, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21328.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2133", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2133" }, { "name": "ICSD", "value": "647681" }, { "name": "ICSD", "value": "155780" }, { "name": "ICSD", "value": "57478" }, { "name": "ICSD", "value": "67848" }, { "name": "ICSD", "value": "67849" }, { "name": "ICSD", "value": "52362" }, { "name": "ICSD", "value": "181473" }, { "name": "ICSD", "value": "41488" }, { "name": "ICSD", "value": "165009" }, { "name": "ICSD", "value": "165010" }, { "name": "ICSD", "value": "165011" }, { "name": "ICSD", "value": "165012" }, { "name": "ICSD", "value": "165013" }, { "name": "ICSD", "value": "165014" }, { "name": "ICSD", "value": "162843" }, { "name": "ICSD", "value": "157724" }, { "name": "ICSD", "value": "182356" }, { "name": "ICSD", "value": "167690" }, { "name": "ICSD", "value": "161836" }, { "name": "ICSD", "value": "34477" }, { "name": "ICSD", "value": "94002" }, { "name": "ICSD", "value": "647667" }, { "name": "ICSD", "value": "163380" }, { "name": "ICSD", "value": "94004" }, { "name": "ICSD", "value": "26170" }, { "name": "ICSD", "value": "165002" }, { "name": "ICSD", "value": "656331" }, { "name": "ICSD", "value": "76641" }, { "name": "ICSD", "value": "157132" }, { "name": "ICSD", "value": "169463" }, { "name": "ICSD", "value": "31052" }, { "name": "ICSD", "value": "157133" }, { "name": "ICSD", "value": "181731" }, { "name": "ICSD", "value": "166353" }, { "name": "ICSD", "value": "164690" }, { "name": "ICSD", "value": "166355" }, { "name": "ICSD", "value": "31060" }, { "name": "ICSD", "value": "29272" }, { "name": "ICSD", "value": "65119" }, { "name": "ICSD", "value": "65120" }, { "name": "ICSD", "value": "65121" }, { "name": "ICSD", "value": "65122" }, { "name": "ICSD", "value": "166243" }, { "name": "ICSD", "value": "180052" }, { "name": "ICSD", "value": "57450" }, { "name": "ICSD", "value": "82028" }, { "name": "ICSD", "value": "82029" }, { "name": "ICSD", "value": "166354" }, { "name": "ICSD", "value": "164209" }, { "name": "ICSD", "value": "182355" }, { "name": "ICSD", "value": "154486" }, { "name": "ICSD", "value": "154487" }, { "name": "ICSD", "value": "154488" }, { "name": "ICSD", "value": "154489" }, { "name": "ICSD", "value": "154490" }, { "name": "ICSD", "value": "67454" }, { "name": "ICSD", "value": "166356" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2133" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Zinc oxide - nanocrystalline", "Zinc oxide - LP", "Zinc oxide", "Wurtzite 2H", "Zinc oxide - HP", "Zinc sulfide", "Zinc oxide - wurtzite-type", "Zinc oxide - nanoparticles", "Zinc oxide - nanocrystal", "Zincite", "zinc oxide - epitaxial layer" ], "chemicalFormula": "ZnO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.437863581042628, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 49.718723054254085, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.797598968125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7317, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 188.0, 109.0, 92.0, 0.0, 0.0, 0.0 ], [ 109.0, 188.0, 92.0, 0.0, 0.0, 0.0 ], [ 92.0, 92.0, 205.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 37.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 37.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 39.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 8.7, -4.1, -2.1, 0.0, 0.0, -0.0 ], [ -4.1, 8.7, -2.1, 0.0, 0.0, -0.0 ], [ -2.1, -2.1, 6.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 27.1, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 27.1, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 25.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.385, 0.0 ], [ 0.0, 0.0, 0.0, -0.385, 0.0, 0.0 ], [ -0.53751, -0.53751, 1.03681, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.03681, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Zn2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.20120675, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2133.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21330", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21330" }, { "name": "ICSD", "value": "24365" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21330" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium silver arsenide (1/1/1)" ], "chemicalFormula": "EuAgAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.6815275012708035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.72947307958958, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7799047333333343, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3326531, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2Ag2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.2821903, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21330.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21332", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21332" }, { "name": "ICSD", "value": "27769" }, { "name": "ICSD", "value": "422561" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21332" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium gadolinium dioxide", "Lithium gadolinium oxide" ], "chemicalFormula": "LiGdO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.168643465967788, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 211.24955630879185, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.221955405000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2803999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7499985625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4Gd4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -149.45127313, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21332.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21335", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21335" }, { "name": "ICSD", "value": "76035" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21335" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium telluride" ], "chemicalFormula": "UTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.342636742153312, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 175.3307603884501, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5786690099999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08206938333333369, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9547083333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U2Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.63035117, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21335.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21336", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21336" }, { "name": "ICSD", "value": "49729" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21336" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tantalum(I) iron phosphide" ], "chemicalFormula": "TaFeP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.640107140025995, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 152.79478975155905, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8459465168650789, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 443.0, 154.0, 193.0, 0.0, 0.0, 0.0 ], [ 154.0, 444.0, 191.0, 0.0, -0.0, 0.0 ], [ 193.0, 191.0, 412.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 164.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 154.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 150.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.9, -0.5, -1.1, 0.0, -0.0, 0.0 ], [ -0.5, 2.9, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, -1.1, 3.5, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.1, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 6.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 264.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 143.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 264.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 264.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 144.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ta4Fe4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.02994029, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21336.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21337", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21337" }, { "name": "ICSD", "value": "107370" }, { "name": "ICSD", "value": "658413" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21337" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palladium tin uranium (2/1/2)" ], "chemicalFormula": "U2SnPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.036018004312677, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 222.84184313008504, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.25784190900000115, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14096265299999988, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.92580396, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Sn2Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.46585253, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21337.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21338", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21338" }, { "name": "ICSD", "value": "81514" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21338" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium octahedro-octathiohexamolybdate" ], "chemicalFormula": "U(Mo3S4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.551128766444709, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 271.26475470607966, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1509885751666673, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010039973916665446, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13242769999999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Mo6S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -121.44836363, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21338.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21339", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21339" }, { "name": "ICSD", "value": "106373" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21339" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium cobalt germanium (1/1/1)" ], "chemicalFormula": "CeCoGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.824967483044087, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.31050670568438, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5771699749999991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0013999999999994017, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2627432, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Co2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.80925851, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21339.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2134", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2134" }, { "name": "ICSD", "value": "607377" }, { "name": "ICSD", "value": "607345" }, { "name": "ICSD", "value": "607356" }, { "name": "ICSD", "value": "57766" }, { "name": "ICSD", "value": "607353" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2134" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminum erbium (3/1)", "Aluminium erbium (3/1)" ], "chemicalFormula": "ErAl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.432524453077133, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.86744761643482, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.41014975499999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003159478000000604, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.75e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Al3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.45424517, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2134.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21340", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21340" }, { "name": "ICSD", "value": "86691" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21340" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium platinum germanide" ], "chemicalFormula": "HfGePt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.419808235246103, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.53829898624812, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9102287075, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 255.0, 120.0, 132.0, -0.0, -0.0, -0.0 ], [ 120.0, 315.0, 134.0, -0.0, -0.0, -0.0 ], [ 132.0, 134.0, 255.0, -0.0, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, 77.0, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, 92.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, -0.0, 84.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.7, -1.2, -2.3, -0.0, 0.0, 0.0 ], [ -1.2, 4.3, -1.7, 0.0, -0.0, 0.0 ], [ -2.3, -1.7, 6.0, 0.0, 0.0, -0.0 ], [ -0.0, 0.0, 0.0, 13.1, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 10.9, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 11.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 176.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 178.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf4Ge4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.44940061, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21340.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21342", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21342" }, { "name": "ICSD", "value": "106097" }, { "name": "ICSD", "value": "652824" }, { "name": "ICSD", "value": "652825" }, { "name": "ICSD", "value": "652826" }, { "name": "ICSD", "value": "652827" }, { "name": "ICSD", "value": "652830" }, { "name": "ICSD", "value": "652831" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21342" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tin vanadium (1/3)" ], "chemicalFormula": "V3Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.368096344421145, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.39080070815707, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.06768964249999954, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9125e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 207.0, 140.0, 140.0, 0.0, 0.0, 0.0 ], [ 140.0, 207.0, 140.0, 0.0, 0.0, 0.0 ], [ 140.0, 140.0, 207.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.6, -4.3, -4.3, 0.0, 0.0, 0.0 ], [ -4.3, 10.6, -4.3, 0.0, 0.0, 0.0 ], [ -4.3, -4.3, 10.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 61.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 61.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 61.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 163.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 163.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 163.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.44, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.65, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V6Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.02715784, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21342.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21343", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21343" }, { "name": "ICSD", "value": "612704" }, { "name": "ICSD", "value": "600675" }, { "name": "ICSD", "value": "612709" }, { "name": "ICSD", "value": "241004" }, { "name": "ICSD", "value": "612714" }, { "name": "ICSD", "value": "612715" }, { "name": "ICSD", "value": "67404" }, { "name": "ICSD", "value": "95053" }, { "name": "ICSD", "value": "612731" }, { "name": "ICSD", "value": "612720" }, { "name": "ICSD", "value": "84561" }, { "name": "ICSD", "value": "612722" }, { "name": "ICSD", "value": "612725" }, { "name": "ICSD", "value": "612727" }, { "name": "ICSD", "value": "612729" }, { "name": "ICSD", "value": "604458" }, { "name": "ICSD", "value": "173597" }, { "name": "ICSD", "value": "173598" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21343" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium boride (1/6)", "Cerium hexaboride", "Cerium octahedro-hexaboride" ], "chemicalFormula": "CeB6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.886742621986621, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.65388100714954, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5175728928571429, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11023747142857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce1B6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.63447237, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21343.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21344", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21344" }, { "name": "ICSD", "value": "411017" }, { "name": "ICSD", "value": "411018" }, { "name": "ICSD", "value": "411019" }, { "name": "ICSD", "value": "411020" }, { "name": "ICSD", "value": "50329" }, { "name": "ICSD", "value": "50330" }, { "name": "ICSD", "value": "50331" }, { "name": "ICSD", "value": "25754" }, { "name": "ICSD", "value": "56606" }, { "name": "ICSD", "value": "56607" }, { "name": "ICSD", "value": "89400" }, { "name": "ICSD", "value": "89401" }, { "name": "ICSD", "value": "89402" }, { "name": "ICSD", "value": "89403" }, { "name": "ICSD", "value": "89404" }, { "name": "ICSD", "value": "89405" }, { "name": "ICSD", "value": "89406" }, { "name": "ICSD", "value": "89407" }, { "name": "ICSD", "value": "16834" }, { "name": "ICSD", "value": "78475" }, { "name": "ICSD", "value": "85324" }, { "name": "ICSD", "value": "85325" }, { "name": "ICSD", "value": "85326" }, { "name": "ICSD", "value": "56699" }, { "name": "ICSD", "value": "56700" }, { "name": "ICSD", "value": "56701" }, { "name": "ICSD", "value": "56702" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21344" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper germanate", "Copper catena-germanate", "Copper(I) germanate", "Copper germanate - LT" ], "chemicalFormula": "CuGeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.667620913946401, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1048.3971629123962, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6088690345000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02895246624999448, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.22675e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmma", "name": "Space Group" }, { "scalars": 51, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu16Ge16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -471.44987974, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21344.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21345", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21345" }, { "name": "ICSD", "value": "108512" }, { "name": "ICSD", "value": "423624" }, { "name": "ICSD", "value": "636781" }, { "name": "ICSD", "value": "636797" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21345" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum germanide (1/1)", "Germanium lanthanum (1/1)" ], "chemicalFormula": "LaGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.49655067144651, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.28676770900807, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8418686075000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.375e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 119.0, 39.0, 31.0, 0.0, 0.0, 0.0 ], [ 39.0, 111.0, 52.0, 0.0, 0.0, 0.0 ], [ 31.0, 52.0, 103.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 57.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 31.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 37.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.7, -2.7, -1.5, 0.0, 0.0, 0.0 ], [ -2.7, 12.5, -5.4, 0.0, 0.0, 0.0 ], [ -1.5, -5.4, 12.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 32.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 27.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.92902273, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21345.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21346", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21346" }, { "name": "ICSD", "value": "31648" }, { "name": "ICSD", "value": "31626" }, { "name": "ICSD", "value": "69200" }, { "name": "ICSD", "value": "73695" }, { "name": "ICSD", "value": "657098" }, { "name": "ICSD", "value": "652479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21346" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium silicide (3/2)" ], "chemicalFormula": "U3Si2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.500995805281129, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 204.63056860250595, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14946466300000055, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13320481300000075, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.136825, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U6Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.96214236, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21346.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21347", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21347" }, { "name": "ICSD", "value": "20461" }, { "name": "ICSD", "value": "42894" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21347" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Molybdenum cobalt boride (1/1/1)" ], "chemicalFormula": "CoBMo", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.91619373624069, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.42713159037024, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4313169622222226, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 511.0, 172.0, 231.0, 0.0, 0.0, 0.0 ], [ 172.0, 558.0, 203.0, 0.0, 0.0, 0.0 ], [ 231.0, 203.0, 463.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 211.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 210.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 176.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.6, -0.4, -1.1, 0.0, 0.0, 0.0 ], [ -0.4, 2.2, -0.8, 0.0, 0.0, 0.0 ], [ -1.1, -0.8, 3.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 305.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 178.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 305.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 305.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 181.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co4B4Mo4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -103.77942446, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21347.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21348", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21348" }, { "name": "ICSD", "value": "160171" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21348" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium europium tantalum oxide" ], "chemicalFormula": "EuBa2TaO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.298845627399648, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 160.06538690197317, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3494545242499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5999989099999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Eu1Ta1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.91257875, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21348.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21349", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21349" }, { "name": "ICSD", "value": "246481" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21349" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium gallide (1/3) - LT" ], "chemicalFormula": "PuGa3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.080104082771715, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.3049587804918, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14998017828124954, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5152661137500001, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0510978625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu2Ga6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.64867773, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21349.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21350", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21350" }, { "name": "ICSD", "value": "413850" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21350" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipraseodymium magnesium digermanide" ], "chemicalFormula": "Pr2MgGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.951674853752795, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 251.88464945407446, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7511629219999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr4Mg2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.30345179, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21350.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21351", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21351" }, { "name": "ICSD", "value": "103204" }, { "name": "ICSD", "value": "103205" }, { "name": "ICSD", "value": "629855" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21351" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium indium (2/1)" ], "chemicalFormula": "Dy2In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.591598841599602, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 170.0114077999486, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36044243166666706, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08239345, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy4In2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.00246269, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21351.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21352", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21352" }, { "name": "ICSD", "value": "107505" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21352" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium gold indide (1/1/2)" ], "chemicalFormula": "NaIn2Au", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.702092031015441, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 193.86046629695002, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30326495, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0125e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2In4Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.48651579, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21352.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21354", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21354" }, { "name": "ICSD", "value": "172797" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21354" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium copper(I) fluoride sulfide" ], "chemicalFormula": "EuCuSF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.662796270616274, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 132.87379452653823, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2969849125631256, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3233000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7500099375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Eu2Cu2S2F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.96659185, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21354.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21356", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21356" }, { "name": "ICSD", "value": "172799" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21356" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium copper(I) fluoride selenide" ], "chemicalFormula": "EuCuSeF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.206716679427561, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.45593109084652, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0906604211959374, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.750021, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Eu2Cu2Se2F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.36615767, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21356.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21357", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21357" }, { "name": "ICSD", "value": "106681" }, { "name": "ICSD", "value": "107365" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21357" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron tin uranium (2/1/2)" ], "chemicalFormula": "U2Fe2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.213628814178247, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 177.55920385716803, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15562319000000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Fe4Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.59683254, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21357.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21358", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21358" }, { "name": "ICSD", "value": "621436" }, { "name": "ICSD", "value": "106407" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21358" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium irium tin (1/2/2)", "Cerium iridium stannide (1/2/2)" ], "chemicalFormula": "Ce(SnIr)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.626473610348071, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.6551350029668, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5240507730000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08404297377777858, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0020447300000000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Sn4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.62559853, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21358.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21359", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21359" }, { "name": "ICSD", "value": "42960" }, { "name": "ICSD", "value": "650253" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21359" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Rhodium antimonide (2/1)" ], "chemicalFormula": "SbRh2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.944321405519238, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 198.80424733015573, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37064036083333346, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 194.0, 121.0, 139.0, 0.0, 0.0, 0.0 ], [ 121.0, 277.0, 148.0, 0.0, 0.0, 0.0 ], [ 139.0, 148.0, 268.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 42.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 60.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 47.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.9, -2.0, -3.5, 0.0, 0.0, 0.0 ], [ -2.0, 5.6, -2.1, 0.0, 0.0, 0.0 ], [ -3.5, -2.1, 6.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 169.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 166.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 173.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sb4Rh8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.73901401, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21359.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2136", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2136" }, { "name": "ICSD", "value": "2033" }, { "name": "ICSD", "value": "105547" }, { "name": "ICSD", "value": "647390" }, { "name": "ICSD", "value": "240207" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2136" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Valentinite", "Antimony oxide (2/3)", "Antimony oxide", "Antimony oxide - HT" ], "chemicalFormula": "Sb2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.355849551329093, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 361.5316768259369, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7679392562499998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2239000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pccn", "name": "Space Group" }, { "scalars": 56, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 84.0, -5.0, 10.0, -0.0, 0.0, 0.0 ], [ -5.0, 85.0, 1.0, 0.0, 0.0, 0.0 ], [ 10.0, 1.0, 21.0, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 19.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 25.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 12.7, 0.9, -5.8, 0.0, 0.0, 0.0 ], [ 0.9, 11.9, -1.1, 0.0, 0.0, 0.0 ], [ -5.8, -1.1, 50.0, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 51.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 90.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 40.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sb8O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -119.15227679, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2136.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21360", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21360" }, { "name": "ICSD", "value": "600257" }, { "name": "ICSD", "value": "103004" }, { "name": "ICSD", "value": "106557" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21360" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper indium neodymium (2/1/1)", "Copper neodymium indium (2/1/1)" ], "chemicalFormula": "NdInCu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.230572721409109, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 77.90714536232326, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.29619449374999984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009531287976190406, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd1In1Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.87072624, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21360.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21363", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21363" }, { "name": "ICSD", "value": "57297" }, { "name": "ICSD", "value": "633578" }, { "name": "ICSD", "value": "57236" }, { "name": "ICSD", "value": "57237" }, { "name": "ICSD", "value": "656913" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21363" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium iron silicide (1/1/1)", "Iron terbium silicide (1/1/1)" ], "chemicalFormula": "TbFeSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.470861298420877, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 107.95852713870563, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.63537953888889, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb2Fe2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.83834524, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21363.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21364", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21364" }, { "name": "ICSD", "value": "94440" }, { "name": "ICSD", "value": "412178" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21364" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium copper(III) arsenide", "Holmium copper arsenide (1/1/2)" ], "chemicalFormula": "HoCuAs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.424989894147917, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.13116702262207, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8072605937500006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.75e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho2Cu2As4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.44845019, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21364.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21365", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21365" }, { "name": "ICSD", "value": "300207" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21365" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium antimony sulfide" ], "chemicalFormula": "InSbS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.40565628680225, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 501.70279512114456, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8084451689375001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4760999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5800000000000005e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In4Sb4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.12549489, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21365.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21366", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21366" }, { "name": "ICSD", "value": "637774" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21366" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ruthenium ytterbium germanide (2/1/2)" ], "chemicalFormula": "Yb(GeRu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.522994347295468, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.7533970204556, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5935743340000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb1Ge2Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.27572269, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21366.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21367", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21367" }, { "name": "ICSD", "value": "413448" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21367" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum palladium indide (1/1/2)" ], "chemicalFormula": "LaIn2Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.093875313435335, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 194.88612719328495, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6847318793750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2In4Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.56112502, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21367.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2137", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2137" }, { "name": "ICSD", "value": "108579" }, { "name": "ICSD", "value": "56068" }, { "name": "ICSD", "value": "104839" }, { "name": "ICSD", "value": "104840" }, { "name": "ICSD", "value": "162411" }, { "name": "ICSD", "value": "104912" }, { "name": "ICSD", "value": "654775" }, { "name": "ICSD", "value": "30713" }, { "name": "ICSD", "value": "30714" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2137" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dimagnesium nickel", "Magnesium nickel (2/1)", "Magnesium nickel hydride (6/3/0.9)" ], "chemicalFormula": "Mg2Ni", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4813292270360816, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 307.09213711568, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17984649166666677, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_222", "name": "Space Group" }, { "scalars": 180, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "622", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 114.0, 43.0, 38.0, 0.0, 0.0, 0.0 ], [ 43.0, 114.0, 38.0, 0.0, 0.0, -0.0 ], [ 38.0, 38.0, 125.0, 0.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 20.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 20.0, 0.0 ], [ 0.0, -0.0, -0.0, 0.0, 0.0, 35.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.8, -3.3, -2.2, 0.0, -0.0, -0.0 ], [ -3.3, 10.8, -2.2, 0.0, -0.0, 0.0 ], [ -2.2, -2.2, 9.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 49.6, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 49.6, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, 28.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.51, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg12Ni6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.02319441, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2137.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21370", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21370" }, { "name": "ICSD", "value": "38330" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21370" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium europium hexaoxoantimonate" ], "chemicalFormula": "EuBa2SbO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.679517770828123, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 160.1925180241512, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8641640932500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0021999999999997577, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.59997356, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Eu1Sb1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.33056908, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21370.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21371", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21371" }, { "name": "ICSD", "value": "165247" }, { "name": "ICSD", "value": "409847" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21371" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Vanadium cobalt silicon", "Vanadium cobalt silicide (1/1/1)" ], "chemicalFormula": "VCoSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.328479614249704, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.79830057786162, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6017901358333345, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 333.0, 119.0, 159.0, 0.0, 0.0, 0.0 ], [ 119.0, 374.0, 164.0, 0.0, 0.0, 0.0 ], [ 159.0, 164.0, 297.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 120.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 149.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 122.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.1, -0.4, -1.9, 0.0, 0.0, 0.0 ], [ -0.4, 3.6, -1.7, 0.0, 0.0, 0.0 ], [ -1.9, -1.7, 5.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 209.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 209.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 108.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 210.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V4Co4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.67423641, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21371.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21372", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21372" }, { "name": "ICSD", "value": "80201" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21372" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium ruthenium(II) phosphide oxide" ], "chemicalFormula": "CePRuO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.381423147872402, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 129.64966087377485, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2380160698363083, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1551611, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ce2P2Ru2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.59528719, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21372.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21373", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21373" }, { "name": "ICSD", "value": "53253" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21373" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper europium phosphide (1/1/1)" ], "chemicalFormula": "EuCuP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.977509670617194, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 117.31861352169122, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8877173660317462, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01949999999999985, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.339792033333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2Cu2P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.95744227, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21373.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21374", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21374" }, { "name": "ICSD", "value": "25651" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21374" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Cadmium diindium telluride" ], "chemicalFormula": "Cd(InTe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.419346355854759, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 261.1978140242756, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.38604437714285716, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8481000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3342857142857143e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 30.0, 15.0, 17.0, -0.0, 0.0, 0.0 ], [ 15.0, 30.0, 17.0, -0.0, 0.0, -0.0 ], [ 17.0, 17.0, 34.0, 0.0, 0.0, -0.0 ], [ -0.0, -0.0, 0.0, 17.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 17.0, 0.0 ], [ 0.0, -0.0, -0.0, 0.0, 0.0, 17.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 52.6, -15.8, -18.6, 0.0, -0.0, -0.5 ], [ -15.8, 52.6, -18.6, 0.0, 0.0, 0.5 ], [ -18.6, -18.6, 48.3, -0.0, -0.0, -0.0 ], [ 0.0, 0.0, -0.0, 59.4, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 0.0, 59.4, 0.0 ], [ -0.5, 0.5, -0.0, -0.0, 0.0, 59.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.92, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 0.6, 0.8 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.09251, -0.044305, 0.0 ], [ 0.0, 0.0, 0.0, 0.044305, -0.09251, 0.0 ], [ -0.041255, 0.041255, 0.0, 0.0, 0.0, -0.11834 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06697, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Cd1In2Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.62944865, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21374.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21375", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21375" }, { "name": "ICSD", "value": "413062" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21375" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium magnesium gallium" ], "chemicalFormula": "CeMgGa", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.380002219847751, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.80579815613547, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3622716811111108, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33040766666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce3Mg3Ga3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.95462634, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21375.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21376", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21376" }, { "name": "ICSD", "value": "86753" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21376" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dineodymium copper oxide - T" ], "chemicalFormula": "Nd2CuO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.526403356510875, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 91.78753639513651, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8873024692857134, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10156878857142804, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2Cu1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.77640306, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21376.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21377", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21377" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21377" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Sm", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.287517698391542, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 34.26113561503496, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011197879999999216, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011197879999999216, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0004881, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "scalars": "Sm1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -4.7069058, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21377.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21378", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21378" }, { "name": "ICSD", "value": "97796" }, { "name": "ICSD", "value": "97797" }, { "name": "ICSD", "value": "97798" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21378" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium manganese germanide (1/1/1)" ], "chemicalFormula": "HoMnGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.529977661985045, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 227.77153425161023, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.49628589212643703, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07921344954023546, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019999999999999574, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9219884416666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho4Mn4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.40473316, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21378.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21379", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21379" }, { "name": "ICSD", "value": "414471" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21379" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium iridium indium" ], "chemicalFormula": "SmInIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.30343112301977, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.58185373218376, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6674835577777785, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm3In3Ir3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.9260191, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21379.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21380", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21380" }, { "name": "ICSD", "value": "648398" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21380" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead platinum (1/1)" ], "chemicalFormula": "PtPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.22259454886972, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 93.93619947475071, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0242439525, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15725831349999897, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pt2Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.41299739, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21380.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21381", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21381" }, { "name": "ICSD", "value": "105632" }, { "name": "ICSD", "value": "105633" }, { "name": "ICSD", "value": "648626" }, { "name": "ICSD", "value": "648629" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21381" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead thorium (3/1)" ], "chemicalFormula": "ThPb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.861293145122419, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.5062971409517, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23298739499999943, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000119325, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th1Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.44430863, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21381.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21382", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21382" }, { "name": "ICSD", "value": "172061" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21382" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Didysprosium aluminium digermanide" ], "chemicalFormula": "Dy2AlGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.770300227192789, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.53287894127, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7238492950000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4Al2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.62215399, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21382.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21383", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21383" }, { "name": "ICSD", "value": "631580" }, { "name": "ICSD", "value": "602028" }, { "name": "ICSD", "value": "631575" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21383" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium rhodium silicide (1/2/2)" ], "chemicalFormula": "Eu(SiRh)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.897580547288766, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 87.03595234976628, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9975113530000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3915526200000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1Si2Rh2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.84836784, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21383.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21385", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21385" }, { "name": "ICSD", "value": "59442" }, { "name": "ICSD", "value": "640116" }, { "name": "ICSD", "value": "640109" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21385" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium nickel (3/2)" ], "chemicalFormula": "In3Ni2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.434971678220554, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.9196441863529, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16946123999999968, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 142.0, 67.0, 57.0, 2.0, 0.0, 0.0 ], [ 67.0, 142.0, 57.0, -2.0, 0.0, 0.0 ], [ 57.0, 57.0, 181.0, 0.0, 0.0, 0.0 ], [ 2.0, -2.0, 0.0, 50.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 50.0, 2.0 ], [ 0.0, 0.0, 0.0, 0.0, 2.0, 38.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.6, -3.8, -1.8, -0.6, 0.0, 0.0 ], [ -3.8, 9.6, -1.8, 0.6, 0.0, 0.0 ], [ -1.8, -1.8, 6.7, 0.0, 0.0, 0.0 ], [ -0.6, 0.6, 0.0, 20.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.1, -1.2 ], [ 0.0, 0.0, 0.0, 0.0, -1.2, 26.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In3Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.56626665, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21385.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21386", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21386" }, { "name": "ICSD", "value": "73530" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21386" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium iridium phosphide (1/2/2)" ], "chemicalFormula": "Eu(PIr)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.691323061390406, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 278.7988049101919, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9419710575714305, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2748999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.40119442, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3_221", "name": "Space Group" }, { "scalars": 154, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu3P6Ir6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.69471616, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21386.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21387", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21387" }, { "name": "ICSD", "value": "602649" }, { "name": "ICSD", "value": "621378" }, { "name": "ICSD", "value": "59883" }, { "name": "ICSD", "value": "160860" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21387" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium indium palladium (1/1/1)", "Cerium palladium indide" ], "chemicalFormula": "CeInPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.6560157040884, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 207.96255521196298, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7372381811111105, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14460232222222225, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce3In3Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.13895143, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21387.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21388", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21388" }, { "name": "ICSD", "value": "55808" }, { "name": "ICSD", "value": "246594" }, { "name": "ICSD", "value": "53284" }, { "name": "ICSD", "value": "246605" }, { "name": "ICSD", "value": "657580" }, { "name": "ICSD", "value": "57202" }, { "name": "ICSD", "value": "85998" }, { "name": "ICSD", "value": "85999" }, { "name": "ICSD", "value": "86000" }, { "name": "ICSD", "value": "86001" }, { "name": "ICSD", "value": "86002" }, { "name": "ICSD", "value": "57203" }, { "name": "ICSD", "value": "627865" }, { "name": "ICSD", "value": "627869" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21388" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper germanium uranium (2/2/1)", "Uranium(IV) dicopper germanide", "Copper uranium germanide (2/1/2)", "Uranium copper germanide (1/2/2)", "Uranium copper germanide (1/1/2)" ], "chemicalFormula": "U(CuGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.980263605350563, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.92166238118594, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1772941810000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00422735880000058, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5254028199999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Cu2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.62392631, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21388.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21389", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21389" }, { "name": "ICSD", "value": "411503" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21389" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dioxotrieuropium aurate(III)" ], "chemicalFormula": "Eu3AuO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.326139331045919, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.34926894293773, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.543162840250001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7999968599999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu3Au1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.04000616, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21389.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2139", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2139" }, { "name": "ICSD", "value": "157612" }, { "name": "ICSD", "value": "409260" }, { "name": "ICSD", "value": "84950" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2139" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium tetrahedro-tetragermanide", "Barium germanide (1/2)" ], "chemicalFormula": "BaGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.020840751099402, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 747.7312205041195, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5269118258333331, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5255000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba8Ge16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.0242063, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2139.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21390", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21390" }, { "name": "ICSD", "value": "240905" }, { "name": "ICSD", "value": "156972" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21390" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilanthanum copper indium pentaselenide", "Dilanthanum copper(I) indium selenide" ], "chemicalFormula": "La2InCuSe5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.330307490632293, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 892.896283952549, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3233696947743054, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00730163694444208, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5091000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3888888888888889e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La8In4Cu4Se20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -184.1189755, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21390.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21391", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21391" }, { "name": "ICSD", "value": "610696" }, { "name": "ICSD", "value": "43972" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21391" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium arsenide (1/1) - HP", "Indium arsenide" ], "chemicalFormula": "InAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.613323691381163, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 47.64170111098412, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.050293087500000055, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19762970499999977, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.48021942, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21391.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21392", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21392" }, { "name": "ICSD", "value": "77042" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21392" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Triterbium indium monocarbide" ], "chemicalFormula": "Tb3InC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.678683907823488, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 176.50378090152188, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5726299982500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9089456808333338, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.01e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb3In1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.96380137, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21392.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21393", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21393" }, { "name": "ICSD", "value": "659401" }, { "name": "ICSD", "value": "57554" }, { "name": "ICSD", "value": "108787" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21393" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium cerium (1/3)", "Aluminum cerium (1/3)" ], "chemicalFormula": "Ce3Al", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.215668158055397, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.8875472340061, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15424701124999984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017064269375000052, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4511234625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce6Al2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.37178495, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21393.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21394", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21394" }, { "name": "ICSD", "value": "631456" }, { "name": "ICSD", "value": "631458" }, { "name": "ICSD", "value": "631466" }, { "name": "ICSD", "value": "53437" }, { "name": "ICSD", "value": "631469" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21394" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium oxide (1/1)" ], "chemicalFormula": "EuO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.494323331476002, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 32.834841825479124, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1375768381250015, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4963204, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.81996685, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21394.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21398", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21398" }, { "name": "ICSD", "value": "102492" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21398" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt holmium indium (1/1/5)" ], "chemicalFormula": "HoIn5Co", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.349078012924458, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 158.70409484198052, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.24585876214285715, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.142857142857143e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho1In5Co1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.01912461, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21398.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21399", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21399" }, { "name": "ICSD", "value": "80009" }, { "name": "ICSD", "value": "80010" }, { "name": "ICSD", "value": "85858" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21399" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium manganese germanide (1/1/1)" ], "chemicalFormula": "CeMnGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.479373712300103, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 118.86459956169915, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4167039737931037, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025180208374383284, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0369786833333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.94502167, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21399.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-214", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-214" }, { "name": "ICSD", "value": "181289" }, { "name": "ICSD", "value": "650789" }, { "name": "ICSD", "value": "106022" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-214" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium ruthenium (1/1) - B2", "Ruthenium zirconium (1/1)" ], "chemicalFormula": "ZrRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.02937814319597, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 35.36363924634049, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.660123822500001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 334.0, 111.0, 111.0, 0.0, 0.0, 0.0 ], [ 111.0, 334.0, 111.0, 0.0, 0.0, 0.0 ], [ 111.0, 111.0, 334.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 65.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 65.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 65.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.6, -0.9, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, 3.6, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, -0.9, 3.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 185.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 185.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 185.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr1Ru1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.13603468, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-214.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21400", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21400" }, { "name": "ICSD", "value": "103926" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21400" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium platinum (3/2)" ], "chemicalFormula": "Ga3Pt2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.709543389859345, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.99241876137168, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5996699850000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007585413999999346, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ga3Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.20052481, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21400.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21401", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21401" }, { "name": "ICSD", "value": "54330" }, { "name": "ICSD", "value": "54331" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21401" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium palladium stannide (1/1/1)" ], "chemicalFormula": "TbSnPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.421617161119428, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 270.7555807404531, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9272762697222223, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Sn4Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.36307981, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21401.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21402", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21402" }, { "name": "ICSD", "value": "160693" }, { "name": "ICSD", "value": "152143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21402" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium chromium silicide carbide (1/2/2/1)" ], "chemicalFormula": "PrCr2Si2C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.98707235546663, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.83444400789908, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.41678593645833334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008639542175923332, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24967233333333336, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Pr1Cr2Si2C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.63244462, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21402.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21405", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21405" }, { "name": "ICSD", "value": "32714" }, { "name": "ICSD", "value": "71083" }, { "name": "ICSD", "value": "653590" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21405" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium selenide - II", "Indium(II) selenide - II" ], "chemicalFormula": "InSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.390145226793067, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.78830531991625, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.492637491796875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03557135250000032, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0795999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.125e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In4Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.78534834, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21405.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21406", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21406" }, { "name": "ICSD", "value": "4148" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21406" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium dieuropium(II) tantalum oxide" ], "chemicalFormula": "Eu3TaO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.910575459456474, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 153.83244517390216, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2431330812500008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.048431162749999146, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9471999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.73633947, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu3Ta1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.61891903, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21406.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21407", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21407" }, { "name": "ICSD", "value": "409394" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21407" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium cobalt aluminium (1/2/9)" ], "chemicalFormula": "EuAl9Co2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.0427791074889425, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 210.57270184030514, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4111525595833327, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04239999999999977, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5871263416666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1Al9Co2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.19751785, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21407.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21408", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21408" }, { "name": "ICSD", "value": "636121" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21408" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium osmium silicide (1/2/2)" ], "chemicalFormula": "Gd(SiOs)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.530233743350806, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 85.5284061791979, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7148827650000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0026999999999999247, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.42596542, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Si2Os2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.95966046, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21408.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21409", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21409" }, { "name": "ICSD", "value": "660273" }, { "name": "ICSD", "value": "42668" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21409" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diindium tetrathiozincate", "Diindium tetrathiozincate - (II)a" ], "chemicalFormula": "Zn(InS2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.962928316592496, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 354.74496220931013, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.935792557321429, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07353460017857127, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19399999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4285714285714284e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zn2In4S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.24702989, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21409.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21410", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21410" }, { "name": "ICSD", "value": "35008" }, { "name": "ICSD", "value": "35009" }, { "name": "ICSD", "value": "35010" }, { "name": "ICSD", "value": "633259" }, { "name": "ICSD", "value": "87499" }, { "name": "ICSD", "value": "633260" }, { "name": "ICSD", "value": "633261" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21410" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron sulfide", "Pyrrhotite high", "Iron sulfide - HP", "Pyrrhotite", "Iron sulfide - II" ], "chemicalFormula": "FeS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.097105930641648, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 95.76869958022694, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6109196395312502, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23558913500000056, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe4S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.58914786, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21410.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21412", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21412" }, { "name": "ICSD", "value": "102296" }, { "name": "ICSD", "value": "622298" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21412" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium thallium (3/1)" ], "chemicalFormula": "Ce3Tl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.143024583042758, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 113.46252319401383, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.12026208249999915, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.811098825, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce3Tl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.66866433, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21412.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21413", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21413" }, { "name": "ICSD", "value": "89595" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21413" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium manganese phosphide" ], "chemicalFormula": "RbMnP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.454956230279542, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 164.7387050493305, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.39721343815818244, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014273711666666244, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020399999999999974, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5781282833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Mn2P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.44306933, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21413.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21414", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21414" }, { "name": "ICSD", "value": "150264" }, { "name": "ICSD", "value": "150261" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21414" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum cobalt indide (1/1/5)" ], "chemicalFormula": "LaIn5Co", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.653943889345617, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 167.4715167761259, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2961084160714285, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.571428571428571e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1In5Co1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.71641519, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21414.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21415", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21415" }, { "name": "ICSD", "value": "629792" }, { "name": "ICSD", "value": "79937" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21415" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium nickel germanide (1/2/2)" ], "chemicalFormula": "Dy(NiGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.762781416587323, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 80.56871280397381, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.691803634, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy1Ni2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.85795364, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21415.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21416", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21416" }, { "name": "ICSD", "value": "609176" }, { "name": "ICSD", "value": "609186" }, { "name": "ICSD", "value": "58140" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21416" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium plutonium (2/1)" ], "chemicalFormula": "PuAl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.23749581032858, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 107.12411607446852, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26318314937500037, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5009107316435175, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004581283333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu2Al4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.07643041, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21416.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21417", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21417" }, { "name": "ICSD", "value": "631312" }, { "name": "ICSD", "value": "631313" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21417" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium ruthenium germanide (1/2/2)" ], "chemicalFormula": "Eu(GeRu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.762171641809, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 94.6393887752536, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.554048177, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.38963386, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1Ge2Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.86102336, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21417.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21418", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21418" }, { "name": "ICSD", "value": "104955" }, { "name": "ICSD", "value": "104956" }, { "name": "ICSD", "value": "643383" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21418" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese platinum tin (1/1/1)" ], "chemicalFormula": "MnSnPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.169741955649004, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.20741871452417, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.33896263712643676, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.051882857873562394, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2206773666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 134.0, 95.0, 95.0, 0.0, 0.0, 0.0 ], [ 95.0, 134.0, 95.0, 0.0, 0.0, 0.0 ], [ 95.0, 95.0, 134.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 31.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 31.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 31.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 18.0, -7.5, -7.5, 0.0, 0.0, 0.0 ], [ -7.5, 18.0, -7.5, 0.0, 0.0, 0.0 ], [ -7.5, -7.5, 18.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 31.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 31.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 31.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 108.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 108.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 108.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn1Sn1Pt1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.24064672, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21418.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21419", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21419" }, { "name": "ICSD", "value": "102216" }, { "name": "ICSD", "value": "150960" }, { "name": "ICSD", "value": "621499" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21419" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium magnesium (1/2)" ], "chemicalFormula": "CeMg2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.907254949297361, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 160.41280769815245, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018129253333333633, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04444520333333335, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.378792, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce2Mg4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.14620974, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21419.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2142", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2142" }, { "name": "ICSD", "value": "300225" }, { "name": "ICSD", "value": "647826" }, { "name": "ICSD", "value": "647829" }, { "name": "ICSD", "value": "647831" }, { "name": "ICSD", "value": "647832" }, { "name": "ICSD", "value": "24189" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2142" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Osmium telluride", "Osmium telluride (1/2)" ], "chemicalFormula": "Te2Os", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.917709858491316, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 270.9923092545859, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0741882175000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Te8Os4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.89927647, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2142.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21420", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21420" }, { "name": "ICSD", "value": "658529" }, { "name": "ICSD", "value": "166182" }, { "name": "ICSD", "value": "637003" }, { "name": "ICSD", "value": "637004" }, { "name": "ICSD", "value": "52763" }, { "name": "ICSD", "value": "106909" }, { "name": "ICSD", "value": "106910" }, { "name": "ICSD", "value": "106911" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21420" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese neodymium germanide (2/1/2)", "Neodymium manganese germanide (1/2/2)" ], "chemicalFormula": "Nd(MnGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.455766170829308, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 88.95344331115085, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4623935455517227, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8201473800000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd1Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.64292131, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21420.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21421", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21421" }, { "name": "ICSD", "value": "31641" }, { "name": "ICSD", "value": "31613" }, { "name": "ICSD", "value": "647333" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21421" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium(III) dioxide sulfide", "Plutonium oxide sulfide (2/2/1)" ], "chemicalFormula": "Pu2SO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.640616527992666, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.15322470869064, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1388588120625003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.00000358, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pu2S1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.28873074, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21421.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21422", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21422" }, { "name": "ICSD", "value": "61684" }, { "name": "ICSD", "value": "96327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21422" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium cobalt carbide (1/1/1)" ], "chemicalFormula": "YCoC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.808145064152446, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 91.40154736240528, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30493014124999956, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09994558333333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mmc", "name": "Space Group" }, { "scalars": 131, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 341.0, 58.0, 80.0, 0.0, 0.0, 0.0 ], [ 58.0, 341.0, 80.0, 0.0, 0.0, 0.0 ], [ 80.0, 80.0, 195.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 45.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 45.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 31.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.3, -0.3, -1.2, 0.0, 0.0, 0.0 ], [ -0.3, 3.3, -1.2, 0.0, 0.0, 0.0 ], [ -1.2, -1.2, 6.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 32.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 143.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 139.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.67, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y2Co2C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.43713918, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21422.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21423", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21423" }, { "name": "ICSD", "value": "201074" }, { "name": "ICSD", "value": "201075" }, { "name": "ICSD", "value": "647332" }, { "name": "ICSD", "value": "71022" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21423" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium(III) oxide - beta", "Plutonium oxide (2/3)" ], "chemicalFormula": "Pu2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.163076218694817, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.17604993035638, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3832696975000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05280098899999963, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.00000004, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu2O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.27960455, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21423.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21424", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21424" }, { "name": "ICSD", "value": "57101" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21424" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel terbium germanide (1/1/1)" ], "chemicalFormula": "TbNiGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.920831719000835, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.11704680370005, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7903158955555559, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Ni4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.58987378, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21424.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21425", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21425" }, { "name": "ICSD", "value": "105372" }, { "name": "ICSD", "value": "105373" }, { "name": "ICSD", "value": "646807" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21425" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel tin uranium (1/1/1)" ], "chemicalFormula": "UNiSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.808024102221298, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 63.82679324837546, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08997715833333449, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11601999575520772, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013399999999998968, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0005133000000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Ni1Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.35097139, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21425.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21426", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21426" }, { "name": "ICSD", "value": "84173" }, { "name": "ICSD", "value": "629622" }, { "name": "ICSD", "value": "103175" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21426" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium iron germanium (1/2/2)", "Dysprosium iron germanide (1/2/2)" ], "chemicalFormula": "Dy(FeGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.653694398271375, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 80.49120169196283, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45716896999999934, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29935878, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy1Fe2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.05256624, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21426.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21427", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21427" }, { "name": "ICSD", "value": "107683" }, { "name": "ICSD", "value": "104109" }, { "name": "ICSD", "value": "104110" }, { "name": "ICSD", "value": "636143" }, { "name": "ICSD", "value": "636146" }, { "name": "ICSD", "value": "600374" }, { "name": "ICSD", "value": "636155" }, { "name": "ICSD", "value": "636153" }, { "name": "ICSD", "value": "163771" }, { "name": "ICSD", "value": "636157" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21427" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium palladium (1/3)" ], "chemicalFormula": "GdPd3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.011629040246273, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 71.85707022582497, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8518808912499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07460000000000022, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7691707, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd1Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.02540086, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21427.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21428", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21428" }, { "name": "ICSD", "value": "59549" }, { "name": "ICSD", "value": "102814" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21428" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium thorium (1/2)" ], "chemicalFormula": "Th2In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.395802944210892, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 184.93544415120917, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1929462966666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th4In2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.24851892, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21428.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21429", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21429" }, { "name": "ICSD", "value": "625105" }, { "name": "ICSD", "value": "53084" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21429" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt uranium silicide (2/1/2)" ], "chemicalFormula": "U(CoSi)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.453466187198972, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 72.38108389375896, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5677437290000015, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40744496, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Co2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.20393105, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21429.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2143", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2143" }, { "name": "ICSD", "value": "52450" }, { "name": "ICSD", "value": "652101" }, { "name": "ICSD", "value": "652103" }, { "name": "ICSD", "value": "652108" }, { "name": "ICSD", "value": "57186" }, { "name": "ICSD", "value": "652114" }, { "name": "ICSD", "value": "652115" }, { "name": "ICSD", "value": "652117" }, { "name": "ICSD", "value": "652119" }, { "name": "ICSD", "value": "652120" }, { "name": "ICSD", "value": "652124" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2143" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(II) selenide", "Uranium selenide (1/1)" ], "chemicalFormula": "USe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.177337734405098, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 47.092826135165694, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9834183567968751, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2532657, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1Se1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.75067442, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2143.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21430", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21430" }, { "name": "ICSD", "value": "602887" }, { "name": "ICSD", "value": "105646" }, { "name": "ICSD", "value": "105647" }, { "name": "ICSD", "value": "648661" }, { "name": "ICSD", "value": "648663" }, { "name": "ICSD", "value": "648666" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21430" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead ytterbium (3/1)" ], "chemicalFormula": "YbPb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.100173813726553, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 118.87477352396942, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3713054324999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.55e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb1Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.11429564, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21430.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21431", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21431" }, { "name": "ICSD", "value": "104411" }, { "name": "ICSD", "value": "104412" }, { "name": "ICSD", "value": "639326" }, { "name": "ICSD", "value": "657246" }, { "name": "ICSD", "value": "639333" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21431" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium indium (1/3)" ], "chemicalFormula": "HoIn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.46616948463124, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 99.90970422250663, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4016590725000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.75e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho1In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.35155362, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21431.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21432", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21432" }, { "name": "ICSD", "value": "151360" }, { "name": "ICSD", "value": "641640" }, { "name": "ICSD", "value": "641644" }, { "name": "ICSD", "value": "641647" }, { "name": "ICSD", "value": "104691" }, { "name": "ICSD", "value": "104692" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21432" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum lead (1/3)" ], "chemicalFormula": "LaPb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.297551961612532, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.63583978756088, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.44584267937499966, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.675e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La1Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.80957309, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21432.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21433", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21433" }, { "name": "ICSD", "value": "90393" }, { "name": "ICSD", "value": "93642" }, { "name": "ICSD", "value": "93643" }, { "name": "ICSD", "value": "85906" }, { "name": "ICSD", "value": "86726" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21433" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium titanium germanide", "Terbium titanium germanide (1/1/1)", "Terbium titanium germanide (1/1/1) - HT" ], "chemicalFormula": "TbTiGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.255190457087899, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.91071322136978, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6876019194444455, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07938548333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb2Ti2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.42065766, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21433.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21436", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21436" }, { "name": "ICSD", "value": "151171" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21436" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium copper stannide (1/1/1)" ], "chemicalFormula": "GdCuSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.523811079300474, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 132.27954530388126, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6063279150000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.390324166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2Cu2Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.05405354, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21436.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21438", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21438" }, { "name": "ICSD", "value": "58496" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21438" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold indium lanthanum (1/1/1)" ], "chemicalFormula": "LaInAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.610933849696174, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 233.60529666641077, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7663418769444448, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La3In3Au3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.66175519, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21438.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21439", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21439" }, { "name": "ICSD", "value": "95000" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21439" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium manganese(I) silicide" ], "chemicalFormula": "YbMnSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.797496020500378, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 218.1230905941259, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.33366043379310284, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0572536177777776, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9128423166666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Mn4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.45736696, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21439.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21440", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21440" }, { "name": "ICSD", "value": "42061" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21440" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium chromium germanide (1/1/1)" ], "chemicalFormula": "NbCrGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.084539599559518, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 134.04761664988789, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2648216372222218, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.042664371534391066, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0005056222222222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 308.0, 141.0, 149.0, 0.0, 0.0, 0.0 ], [ 141.0, 308.0, 149.0, 0.0, 0.0, 0.0 ], [ 149.0, 149.0, 269.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 130.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 130.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 84.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.7, -1.2, -1.9, 0.0, 0.0, -0.0 ], [ -1.2, 4.7, -1.9, 0.0, 0.0, -0.0 ], [ -1.9, -1.9, 5.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.7, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 7.7, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 11.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 196.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 195.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 196.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb3Cr3Ge3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.51536474, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21440.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21441", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21441" }, { "name": "ICSD", "value": "413854" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21441" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium iridium silicide" ], "chemicalFormula": "CeSiIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.49501713411509, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 252.12759014329728, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9032197516666661, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23975699166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Si4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.76753718, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21441.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21443", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21443" }, { "name": "ICSD", "value": "99191" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21443" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium palladium lead (2/2/1)" ], "chemicalFormula": "Ce2Pd2Pb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.735666390659869, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.8801884999055, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7458070219999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20499526, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Pd4Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.3105166, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21443.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21445", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21445" }, { "name": "ICSD", "value": "80215" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21445" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium diindium pentaoxide difluoride" ], "chemicalFormula": "Ba3In2O5F2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.02628803661167, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 209.31015928482034, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8579821540525, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020008606250000227, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5869000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba3In2O5F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.52659479, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21445.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21446", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21446" }, { "name": "ICSD", "value": "58665" }, { "name": "ICSD", "value": "616018" }, { "name": "ICSD", "value": "419973" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21446" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium lead (1/3)", "Barium plumbide (1/3)" ], "chemicalFormula": "BaPb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.00091889003534, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 420.03305565599396, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3746019750000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba3Pb9", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.57690773, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21446.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21447", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21447" }, { "name": "ICSD", "value": "9967" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21447" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium cobalt phosphide (4/1/1)" ], "chemicalFormula": "Nb4CoP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.04399202492225, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 190.550323518364, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4238529538492048, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0430618811904786, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mcc", "name": "Space Group" }, { "scalars": 124, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 335.0, 132.0, 132.0, 0.0, 0.0, 0.0 ], [ 132.0, 326.0, 130.0, 0.0, 0.0, 0.0 ], [ 132.0, 130.0, 326.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 103.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 96.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 96.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.9, -1.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, 4.0, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, -1.1, 4.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb8Co2P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -111.0449144, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21447.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21449", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21449" }, { "name": "ICSD", "value": "49727" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21449" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium(I) cobalt phosphide" ], "chemicalFormula": "NbCoP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.8490801539688775, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 154.7027959513907, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8794283301984128, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 377.0, 147.0, 184.0, 0.0, 0.0, 0.0 ], [ 147.0, 390.0, 176.0, 0.0, 0.0, 0.0 ], [ 184.0, 176.0, 364.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 133.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 126.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 121.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.7, -0.7, -1.5, 0.0, 0.0, 0.0 ], [ -0.7, 3.4, -1.3, 0.0, 0.0, 0.0 ], [ -1.5, -1.3, 4.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 238.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 238.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 238.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 118.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb4Co4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.07823543, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21449.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2145", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2145" }, { "name": "ICSD", "value": "631140" }, { "name": "ICSD", "value": "631144" }, { "name": "ICSD", "value": "631150" }, { "name": "ICSD", "value": "631151" }, { "name": "ICSD", "value": "631153" }, { "name": "ICSD", "value": "631155" }, { "name": "ICSD", "value": "631159" }, { "name": "ICSD", "value": "20250" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2145" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium silicide (1/2)", "Erbium silicon (1/2)" ], "chemicalFormula": "ErSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.580358168087904, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.382069431767405, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.493723916666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0543768600000023, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.93e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.90156063, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2145.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21450", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21450" }, { "name": "ICSD", "value": "54481" }, { "name": "ICSD", "value": "658294" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21450" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium palladium indium (2/2/1)", "Indium neodymium palladium (1/2/2)" ], "chemicalFormula": "Nd2InPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.48121394221483, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 241.26918123600524, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.816602022, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4In2Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.3671385, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21450.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21451", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21451" }, { "name": "ICSD", "value": "71712" }, { "name": "ICSD", "value": "71713" }, { "name": "ICSD", "value": "71714" }, { "name": "ICSD", "value": "71715" }, { "name": "ICSD", "value": "71716" }, { "name": "ICSD", "value": "71717" }, { "name": "ICSD", "value": "71718" }, { "name": "ICSD", "value": "71719" }, { "name": "ICSD", "value": "89227" }, { "name": "ICSD", "value": "89228" }, { "name": "ICSD", "value": "89229" }, { "name": "ICSD", "value": "81170" }, { "name": "ICSD", "value": "71705" }, { "name": "ICSD", "value": "71706" }, { "name": "ICSD", "value": "71707" }, { "name": "ICSD", "value": "71708" }, { "name": "ICSD", "value": "71709" }, { "name": "ICSD", "value": "71710" }, { "name": "ICSD", "value": "71711" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21451" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium dibarium tricopper heptaoxide", "Samarium dibarium dicopper copper(III) oxide" ], "chemicalFormula": "Ba2SmCu3O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.673485178576445, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.05794204187774, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1816544083653846, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012522360224361151, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmm", "name": "Space Group" }, { "scalars": 47, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Sm1Cu3O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.86230927, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21451.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21452", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21452" }, { "name": "ICSD", "value": "4107" }, { "name": "ICSD", "value": "9753" }, { "name": "ICSD", "value": "9754" }, { "name": "ICSD", "value": "9755" }, { "name": "ICSD", "value": "9756" }, { "name": "ICSD", "value": "9757" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21452" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Minium low", "Dilead lead(IV) oxide - LT" ], "chemicalFormula": "Pb3O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.252418467690164, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 551.8195682400205, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4675674617857137, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0004104528571424737, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1583, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.142857142857143e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pb12O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.22541607, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21452.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21453", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21453" }, { "name": "ICSD", "value": "416898" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21453" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium platinum stannide (1/1/1)" ], "chemicalFormula": "PrSnPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.535148171786936, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 286.67837412669274, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0260286899999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010857676666665483, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3491666666666667e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr4Sn4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.6836266, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21453.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21455", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21455" }, { "name": "ICSD", "value": "109353" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21455" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Europium aluminate" ], "chemicalFormula": "EuAlO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.023123465641155, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 214.63322561033564, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3335333267500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.199952585, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 316.0, 125.0, 83.0, 0.0, 0.0, 0.0 ], [ 125.0, 294.0, 119.0, 0.0, 0.0, 0.0 ], [ 83.0, 119.0, 313.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 126.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 86.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 125.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.9, -1.4, -0.5, -0.0, 0.0, 0.0 ], [ -1.4, 4.6, -1.4, 0.0, 0.0, 0.0 ], [ -0.5, -1.4, 3.8, -0.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 8.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Eu4Al4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -173.70780958, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21455.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21456", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21456" }, { "name": "ICSD", "value": "413808" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21456" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium magnesium indide" ], "chemicalFormula": "SmMgIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.985578852423788, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 240.92797053698007, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4236602050000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.222222222222222e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm3Mg3In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.91272606, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21456.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21457", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21457" }, { "name": "ICSD", "value": "29056" }, { "name": "ICSD", "value": "73018" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21457" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper titanium oxide (3/3/1)", "Trititanium tricopper oxide" ], "chemicalFormula": "Ti3Cu3O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.5546496121416675, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 354.914162765591, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9373522551785699, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007985714285714287, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti12Cu12O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -187.14222506, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21457.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21458", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21458" }, { "name": "ICSD", "value": "108205" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21458" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium copper gadolinium (1/1/1)" ], "chemicalFormula": "GdCdCu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.606004066019636, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 192.87808418578473, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.282329792777777, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006800000000000139, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4184451, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd3Cd3Cu3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.87945725, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21458.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21459", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21459" }, { "name": "ICSD", "value": "605408" }, { "name": "ICSD", "value": "52578" }, { "name": "ICSD", "value": "605420" }, { "name": "ICSD", "value": "51618" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21459" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver indium sulfide", "Silver indium sulfide (1/1/2)", "Silver indium sulfide - HT" ], "chemicalFormula": "InAgS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.6846104016110415, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 406.66729776250395, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7682776507812505, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0018395112500000366, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5082, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In4Ag4S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.22098202, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21459.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2146", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2146" }, { "name": "ICSD", "value": "409848" }, { "name": "ICSD", "value": "43515" }, { "name": "ICSD", "value": "43691" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2146" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrapotassium tetrahedro-tetragermanide", "Potassium germanide (1/1)" ], "chemicalFormula": "KGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7499105732469746, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2159.148567770798, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.21841640124999984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9106, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43n", "name": "Space Group" }, { "scalars": 218, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "K32Ge32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -197.0710588, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2146.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21460", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21460" }, { "name": "ICSD", "value": "150132" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21460" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium palladium indium (1/1/2)" ], "chemicalFormula": "CeIn2Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.439025375006166, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 187.39181456480318, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5760009037499989, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024731741488094983, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2203053, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2In4Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.72033781, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21460.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21461", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21461" }, { "name": "ICSD", "value": "62139" }, { "name": "ICSD", "value": "10349" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21461" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium plumbate", "Dirubidium trioxoplumbate" ], "chemicalFormula": "Rb2PbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.512350347439911, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 513.4737205390179, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.578717744375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.236, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015808804166666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb8Pb4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -111.21155653, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21461.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21462", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21462" }, { "name": "ICSD", "value": "604152" }, { "name": "ICSD", "value": "604034" }, { "name": "ICSD", "value": "53423" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21462" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Europium", "Europium - HP" ], "chemicalFormula": "Eu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.4526154079002165, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.55820105163812, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.6387366, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 27.0, 9.0, 4.0, -0.0, 0.0, 0.0 ], [ 9.0, 27.0, 4.0, -0.0, -0.0, 0.0 ], [ 4.0, 4.0, 30.0, 0.0, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, 10.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 10.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 9.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 42.8, -13.7, -3.8, 0.0, -0.0, -0.0 ], [ -13.7, 42.8, -3.8, 0.0, 0.0, -0.0 ], [ -3.8, -3.8, 34.8, -0.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 103.5, -0.0, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, 103.5, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 113.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Eu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.62315051, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21462.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21463", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21463" }, { "name": "ICSD", "value": "93637" }, { "name": "ICSD", "value": "93638" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21463" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium titanium germanide" ], "chemicalFormula": "PrTiGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.290560739811137, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 138.01287955058373, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6162705188888893, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0025972317592586336, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029296566666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr2Ti2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.29621637, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21463.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21464", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21464" }, { "name": "ICSD", "value": "20079" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21464" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Rhenium cobalt boride (1/1/1)" ], "chemicalFormula": "CoReB", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.10542845537002, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 120.52577417799858, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.27540374638888804, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006747878055554324, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 492.0, 208.0, 323.0, 0.0, 0.0, 0.0 ], [ 208.0, 569.0, 314.0, 0.0, 0.0, 0.0 ], [ 323.0, 314.0, 398.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 185.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 202.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 177.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.5, 0.7, -4.2, 0.0, 0.0, 0.0 ], [ 0.7, 3.2, -3.1, 0.0, 0.0, 0.0 ], [ -4.2, -3.1, 8.3, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.4, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 4.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 350.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 349.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 108.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 350.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 154.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.09, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co4Re4B4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.23306885, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21464.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21466", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21466" }, { "name": "ICSD", "value": "56583" }, { "name": "ICSD", "value": "94243" }, { "name": "ICSD", "value": "94244" }, { "name": "ICSD", "value": "56581" }, { "name": "ICSD", "value": "56582" }, { "name": "ICSD", "value": "153799" }, { "name": "ICSD", "value": "153800" }, { "name": "ICSD", "value": "153801" }, { "name": "ICSD", "value": "153802" }, { "name": "ICSD", "value": "153803" }, { "name": "ICSD", "value": "261486" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21466" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium ruthenate - oxygen excess", "Dicalcium ruthenate(IV) - S", "Dicalcium ruthenate - LT", "Dicalcium ruthenate(IV)", "Dicalcium ruthenate(IV) - L", "Tetracalcium diruthenium octaoxide", "Dicalcium ruthenate" ], "chemicalFormula": "Ca2RuO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.467507764446149, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 364.5910459414437, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5359946949999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014258473214284528, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28571425, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca8Ru4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -191.79668866, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21466.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21467", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21467" }, { "name": "ICSD", "value": "106498" }, { "name": "ICSD", "value": "625285" }, { "name": "ICSD", "value": "625286" }, { "name": "ICSD", "value": "625289" }, { "name": "ICSD", "value": "625291" }, { "name": "ICSD", "value": "625292" }, { "name": "ICSD", "value": "625282" }, { "name": "ICSD", "value": "102682" }, { "name": "ICSD", "value": "102683" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21467" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt tin titanium (2/1/1)" ], "chemicalFormula": "TiCo2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.375452202528104, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.394485753689956, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3683308641666674, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.50996125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 235.0, 135.0, 135.0, 0.0, 0.0, 0.0 ], [ 135.0, 235.0, 135.0, 0.0, 0.0, 0.0 ], [ 135.0, 135.0, 235.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 95.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 95.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 95.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.3, -2.7, -2.7, 0.0, 0.0, 0.0 ], [ -2.7, 7.3, -2.7, 0.0, 0.0, 0.0 ], [ -2.7, -2.7, 7.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 168.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 168.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 168.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.51, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti1Co2Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.60116852, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21467.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21468", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21468" }, { "name": "ICSD", "value": "640329" }, { "name": "ICSD", "value": "59508" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21468" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium plutonium (1/1)" ], "chemicalFormula": "PuIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.622671033738024, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 51.26457187214648, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19609555843750037, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8560348, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.44552496, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21468.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21469", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21469" }, { "name": "ICSD", "value": "625306" }, { "name": "ICSD", "value": "102684" }, { "name": "ICSD", "value": "102685" }, { "name": "ICSD", "value": "625303" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21469" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt tin vanadium (2/1/1)" ], "chemicalFormula": "VCo2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.760357376017524, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.499448633891184, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0733437100000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06974106062499796, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.756737925, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 233.0, 146.0, 146.0, 0.0, 0.0, 0.0 ], [ 146.0, 233.0, 146.0, 0.0, 0.0, 0.0 ], [ 146.0, 146.0, 233.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 96.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 96.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 96.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.2, -3.2, -3.2, 0.0, 0.0, 0.0 ], [ -3.2, 8.2, -3.2, 0.0, 0.0, 0.0 ], [ -3.2, -3.2, 8.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.77, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V1Co2Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.60083304, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21469.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2147", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2147" }, { "name": "ICSD", "value": "659802" }, { "name": "ICSD", "value": "43099" }, { "name": "ICSD", "value": "52703" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2147" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium germanide (1/1)" ], "chemicalFormula": "SrGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.525889178967366, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 117.59809264272702, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.62199429, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.10138311, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2147.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21471", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21471" }, { "name": "ICSD", "value": "162056" }, { "name": "ICSD", "value": "162250" }, { "name": "ICSD", "value": "168206" }, { "name": "ICSD", "value": "610480" }, { "name": "ICSD", "value": "169175" }, { "name": "ICSD", "value": "166457" }, { "name": "ICSD", "value": "163870" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21471" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron lithium arsenide", "Lithium iron arsenide" ], "chemicalFormula": "LiFeAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.201860172540601, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 87.918099269407, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.44303412333333253, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11663876666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 151.0, 37.0, 36.0, 0.0, 0.0, 0.0 ], [ 37.0, 151.0, 36.0, 0.0, 0.0, 0.0 ], [ 36.0, 36.0, 101.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 29.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 29.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 54.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.4, -1.3, -2.2, 0.0, 0.0, 0.0 ], [ -1.3, 7.4, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, -2.2, 11.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 34.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 34.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li2Fe2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.71411531, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21471.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21473", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21473" }, { "name": "ICSD", "value": "636061" }, { "name": "ICSD", "value": "636063" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21473" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium nickel phosphide (1/2/2)" ], "chemicalFormula": "Gd(NiP)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.824737543836408, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 71.42876896116883, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0144733482380943, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017800000000001148, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3816425799999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Ni2P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.53666723, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21473.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21474", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21474" }, { "name": "ICSD", "value": "51782" }, { "name": "ICSD", "value": "100582" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21474" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Europium dimanganese diphosphide", "Europium(II) dimanganese phosphide" ], "chemicalFormula": "Eu(MnP)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.44080878358826, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.47739441585875, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6466177367898197, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07156529000000056, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.40104486, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 153.0, 64.0, 56.0, 20.0, 0.0, 0.0 ], [ 64.0, 153.0, 56.0, -20.0, -0.0, 0.0 ], [ 56.0, 56.0, 170.0, 0.0, 0.0, 0.0 ], [ 20.0, -20.0, 0.0, 70.0, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, 0.0, 70.0, 20.0 ], [ 0.0, 0.0, 0.0, -0.0, 20.0, 45.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.2, -3.6, -1.8, -3.7, -0.0, -0.0 ], [ -3.6, 9.2, -1.8, 3.7, 0.0, -0.0 ], [ -1.8, -1.8, 7.1, 0.0, -0.0, 0.0 ], [ -3.7, 3.7, 0.0, 16.5, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, -0.0, 16.5, -7.5 ], [ -0.0, -0.0, 0.0, 0.0, -7.5, 25.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.83, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Eu1Mn2P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.6737271, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21474.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21475", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21475" }, { "name": "ICSD", "value": "600460" }, { "name": "ICSD", "value": "103013" }, { "name": "ICSD", "value": "103014" }, { "name": "ICSD", "value": "106559" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21475" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium indium copper (1/1/2)", "Copper indium samarium (2/1/1)" ], "chemicalFormula": "SmInCu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.57684712908493, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.94627638072012, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31122506250000015, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm1In1Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.88219132, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21475.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21476", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21476" }, { "name": "ICSD", "value": "150889" }, { "name": "ICSD", "value": "152811" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21476" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron nitride (2/1)" ], "chemicalFormula": "Fe2N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.399138606444723, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 112.83706047050387, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16287466246000074, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.052103444999998416, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.995442025, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 379.0, 163.0, 202.0, 0.0, 0.0, 0.0 ], [ 163.0, 357.0, 198.0, 0.0, 0.0, 0.0 ], [ 202.0, 198.0, 336.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 92.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 102.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 87.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.0, -0.7, -2.0, 0.0, 0.0, 0.0 ], [ -0.7, 4.3, -2.1, 0.0, 0.0, 0.0 ], [ -2.0, -2.1, 5.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 244.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 244.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 244.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 90.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe8N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.4526179, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21476.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21477", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21477" }, { "name": "ICSD", "value": "414233" }, { "name": "ICSD", "value": "59514" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21477" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium rubidium (4/1)", "Rubidium tetraindide" ], "chemicalFormula": "RbIn4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.531971026692098, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 163.5152525841496, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.135277666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.76e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rb1In4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.52800186, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21477.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21478", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21478" }, { "name": "ICSD", "value": "40761" }, { "name": "ICSD", "value": "78476" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21478" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium copper phosphide (1/2/2)", "Dicopper(I) uranium phosphide" ], "chemicalFormula": "U(CuP)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.50371747473445, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.39455757961493, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4767486282380958, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.038730360999999824, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018978580000000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Cu2P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.686069, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21478.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21479", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21479" }, { "name": "ICSD", "value": "150265" }, { "name": "ICSD", "value": "150262" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21479" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum rhodium indide (1/1/5)" ], "chemicalFormula": "LaIn5Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.82022156510402, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 173.24768935093877, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4822159225000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1428571428571427e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1In5Rh1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.25834859, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21479.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21481", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21481" }, { "name": "ICSD", "value": "648387" }, { "name": "ICSD", "value": "105599" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21481" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead praseodymium (1/3)" ], "chemicalFormula": "Pr3Pb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.143771196885309, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.44314389704337, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34793794250000065, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.05e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr3Pb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.4271309, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21481.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21482", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21482" }, { "name": "ICSD", "value": "106957" }, { "name": "ICSD", "value": "657654" }, { "name": "ICSD", "value": "603095" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21482" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium indium (1/3)", "Indium neptunium (3/1)" ], "chemicalFormula": "NpIn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.54464335763072, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 101.15904404109742, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0022343559374995436, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.10765635, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np1In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.11549601, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21482.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21483", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21483" }, { "name": "ICSD", "value": "59424" }, { "name": "ICSD", "value": "640066" }, { "name": "ICSD", "value": "640061" }, { "name": "ICSD", "value": "640070" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21483" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium neodymium (1/3)" ], "chemicalFormula": "Nd3In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.307477035238167, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.42298738341373, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2801201112499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3925e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd3In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.14232576, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21483.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21484", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21484" }, { "name": "ICSD", "value": "157520" }, { "name": "ICSD", "value": "109361" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21484" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium germanide (1/3)", "Plutonium germanium (1/3)" ], "chemicalFormula": "PuGe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.900574924659885, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 77.47389865994778, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3584302229687504, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.249112075, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1Ge3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.63373066, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21484.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21486", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21486" }, { "name": "ICSD", "value": "640672" }, { "name": "ICSD", "value": "59562" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21486" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium thulium (1/2)" ], "chemicalFormula": "Tm2In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.24113841476719, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 162.68632406088471, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34420206166666745, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007222666666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm4In2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.42818297, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21486.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21487", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21487" }, { "name": "ICSD", "value": "411268" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21487" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium rhodium indium (1/1/2)" ], "chemicalFormula": "EuIn2Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.529482867357533, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 188.64924232805575, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5605481274999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000600000000000378, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7408583875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2In4Rh2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.69228913, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21487.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21489", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21489" }, { "name": "ICSD", "value": "1413" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21489" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Dirubidium plumbate" ], "chemicalFormula": "Rb2PbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.505602947016874, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 257.0515045357705, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5764979106250003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0022198337499990117, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2033, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014667925, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 0.0, 0.66667 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.08982, 0.0 ], [ 0.0, 0.0, 0.0, 0.04829, 0.0, 0.0 ], [ -2.78083, 1.92743, 0.1345, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.07944, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Rb4Pb2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.57914026, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21489.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2149", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2149" }, { "name": "ICSD", "value": "640882" }, { "name": "ICSD", "value": "104524" }, { "name": "ICSD", "value": "104525" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2149" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iridium neptunium (2/1)" ], "chemicalFormula": "NpIr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 19.72183396046371, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 104.64699641031265, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23504650124999907, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0002763833333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np2Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.760244, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2149.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21490", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21490" }, { "name": "ICSD", "value": "416970" }, { "name": "ICSD", "value": "106418" }, { "name": "ICSD", "value": "102254" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21490" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium palladium tin (1/1/1)" ], "chemicalFormula": "CeSnPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.597843664981589, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 282.16619067397977, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8393685024999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17818699166666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Sn4Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.56284339, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21490.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21491", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21491" }, { "name": "ICSD", "value": "10044" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21491" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium cobalt gallium (3/3/1)" ], "chemicalFormula": "Y3GaCo3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.42540146227441, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 265.276878025648, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.33997462071428586, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1423881, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y6Ga2Co6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.29113715, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21491.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21492", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21492" }, { "name": "ICSD", "value": "621377" }, { "name": "ICSD", "value": "156938" }, { "name": "ICSD", "value": "156939" }, { "name": "ICSD", "value": "156940" }, { "name": "ICSD", "value": "156941" }, { "name": "ICSD", "value": "160858" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21492" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium nickel indium hydride (1/1/1/0.3)", "Cerium indium nickel (1/1/1)", "Cerium nickel indium (1/1/1)", "Cerium nickel indium hydride (1/1/1/0.6)", "Cerium nickel indium hydride (1/1/1/1.6)" ], "chemicalFormula": "CeInNi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.316041579776284, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 187.87442296772846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46639325444444385, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0022999999999999687, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07759841111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce3In3Ni3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.51454361, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21492.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21493", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21493" }, { "name": "ICSD", "value": "106749" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21493" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium ruthenium uranium (8/1/2)" ], "chemicalFormula": "U2Ga8Ru", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.243003109836904, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 203.8910110294445, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30057352500000045, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35774677272727273, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Ga8Ru1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.40847857, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21493.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21494", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21494" }, { "name": "ICSD", "value": "601799" }, { "name": "ICSD", "value": "158281" }, { "name": "ICSD", "value": "158282" }, { "name": "ICSD", "value": "158283" }, { "name": "ICSD", "value": "625299" }, { "name": "ICSD", "value": "625301" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21494" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium cobalt tin (1/1/1)", "Uranium cobalt tin hydride (1/1/1/1.4)", "Uranium cobalt tin deuteride (1/1/1/0.6)", "Cobalt tin uranium (1/1/1)" ], "chemicalFormula": "UCoSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.89261783448791, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 174.11802472745146, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1539197700000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.026004766666666512, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6642515888888889, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U3Co3Sn3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.6272008, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21494.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21495", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21495" }, { "name": "ICSD", "value": "161257" }, { "name": "ICSD", "value": "151867" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21495" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Andreyivanovite", "Iron chromium phosphide (1/1/1)" ], "chemicalFormula": "CrFeP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.917186950969005, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.29550454434542, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5649076393650804, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3115698833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 385.0, 133.0, 157.0, 0.0, 0.0, 0.0 ], [ 133.0, 467.0, 152.0, 0.0, 0.0, 0.0 ], [ 157.0, 152.0, 413.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 147.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 157.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 139.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.2, -0.6, -1.0, 0.0, 0.0, 0.0 ], [ -0.6, 2.5, -0.7, 0.0, 0.0, 0.0 ], [ -1.0, -0.7, 3.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 238.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 143.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 238.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 239.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 143.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cr4Fe4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.79795504, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21495.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21496", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21496" }, { "name": "ICSD", "value": "202958" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21496" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum copper lithium oxide (2/.5/.5/4)" ], "chemicalFormula": "LiLa4CuO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.73453379109567, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 185.9399943884117, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1840505428571433, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013850598571427675, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7702, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.714285714285714e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li1La4Cu1O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.15336793, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21496.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21497", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21497" }, { "name": "ICSD", "value": "29268" }, { "name": "ICSD", "value": "35757" }, { "name": "ICSD", "value": "14246" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21497" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilead oxide sulfate(VI)", "Lanarkite", "Lead oxide - lead sulfate (1/1)" ], "chemicalFormula": "Pb2SO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.610923314472354, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 264.4745975236824, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.937765726914062, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1338, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb4S2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.06604137, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21497.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21498", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21498" }, { "name": "ICSD", "value": "28668" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21498" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dinickel hexacyanoferrate(II)" ], "chemicalFormula": "FeNi2(CN)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1679774489063224, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 252.25150679963113, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5381321755480002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5911989571457781, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1678, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18969584, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe1Ni2C6N6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -115.01099351, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21498.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21499", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21499" }, { "name": "ICSD", "value": "415508" }, { "name": "ICSD", "value": "59485" }, { "name": "ICSD", "value": "640263" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21499" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium palladium ytterbium (1/1/1)", "Ytterbium palladium indide" ], "chemicalFormula": "YbInPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.708396922360729, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 202.31371974071556, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.789464835555556, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb3In3Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.37401504, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21499.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-215", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-215" }, { "name": "ICSD", "value": "52399" }, { "name": "ICSD", "value": "43632" }, { "name": "ICSD", "value": "651732" }, { "name": "ICSD", "value": "651734" }, { "name": "ICSD", "value": "651737" }, { "name": "ICSD", "value": "651741" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-215" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium antimonide (1/1)", "Yttrium antimonide" ], "chemicalFormula": "YSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.828630961715067, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.01732577483584, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.16291076, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 5.950000003807077e-07, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 144.0, 20.0, 20.0, 0.0, 0.0, 0.0 ], [ 20.0, 144.0, 20.0, 0.0, 0.0, 0.0 ], [ 20.0, 20.0, 144.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 23.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 23.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.2, -0.9, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, 7.2, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, -0.9, 7.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 44.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 44.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 44.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.91838612, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-215.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2150", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2150" }, { "name": "ICSD", "value": "80280" }, { "name": "ICSD", "value": "75555" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2150" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium ditelluride" ], "chemicalFormula": "BaTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.442343268833333, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 239.531513852155, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1895409283333336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003169791666667532, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34250000000000025, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba2Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.56050189, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2150.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21500", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21500" }, { "name": "ICSD", "value": "107315" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21500" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper indium ytterbium (2/1/2)" ], "chemicalFormula": "Yb2InCu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.279250346375914, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 210.44378451113207, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3706643779999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013763573000002083, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4In2Cu4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.65959376, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21500.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21502", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21502" }, { "name": "ICSD", "value": "24699" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21502" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium boride (2/1)" ], "chemicalFormula": "BRh2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.191784881462386, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 141.17615955538045, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20112777138888896, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07360278791666452, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "B4Rh8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.92165099, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21502.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21503", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21503" }, { "name": "ICSD", "value": "160910" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21503" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium magnesium indium (1/1/1)" ], "chemicalFormula": "YMgIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.907289380972483, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 231.4826482440902, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.42534789500000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.111111111111111e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 98.0, 26.0, 35.0, 0.0, 0.0, 0.0 ], [ 26.0, 98.0, 35.0, 0.0, 0.0, 0.0 ], [ 35.0, 35.0, 97.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 52.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 52.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 36.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.1, -1.9, -3.7, 0.0, 0.0, -0.0 ], [ -1.9, 12.1, -3.7, 0.0, 0.0, -0.0 ], [ -3.7, -3.7, 13.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.4, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 19.4, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 28.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y3Mg3In3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.17830929, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21503.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21504", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21504" }, { "name": "ICSD", "value": "93588" }, { "name": "ICSD", "value": "603125" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21504" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium vanadium(III/IV) selenide (1/4/8)", "Gallium vanadium selenide (0.5/2/4)" ], "chemicalFormula": "V4GaSe8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.5965438770462, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 268.57081577567357, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7362427202884612, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3866557769230769, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V4Ga1Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.82898669, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21504.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21505", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21505" }, { "name": "ICSD", "value": "107275" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21505" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium silver lead (1/1/1)" ], "chemicalFormula": "YAgPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.864150359389663, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 227.03178733484003, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4107586399999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.111111111111111e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y3Ag3Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.69716835, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21505.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21508", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21508" }, { "name": "ICSD", "value": "99189" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21508" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium palladium lead (2/2/1)" ], "chemicalFormula": "Y2Pd2Pb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.625366567201102, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.19451036691677, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8357172220000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y4Pd4Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.32134844, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21508.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21509", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21509" }, { "name": "ICSD", "value": "413276" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21509" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum magnesium gallide (1/1/1)" ], "chemicalFormula": "LaMgGa", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.01226319151013, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 231.5092473159113, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.49326803138888903, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5555555555555555e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La3Mg3Ga3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.0900026, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21509.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2151", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2151" }, { "name": "ICSD", "value": "158247" }, { "name": "ICSD", "value": "608398" }, { "name": "ICSD", "value": "163478" }, { "name": "ICSD", "value": "23607" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2151" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium aluminium (17/12) - gamma", "Magnesium aluminide (0.59/0.41)", "Aluminium magnesium (12/17)" ], "chemicalFormula": "Mg17Al12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0925885603151766, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 584.8051247179877, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.020361657068965325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 92.0, 28.0, 28.0, 0.0, 0.0, 0.0 ], [ 28.0, 92.0, 28.0, 0.0, 0.0, 0.0 ], [ 28.0, 28.0, 92.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 19.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.6, -3.0, -3.0, 0.0, 0.0, 0.0 ], [ -3.0, 12.6, -3.0, 0.0, 0.0, 0.0 ], [ -3.0, -3.0, 12.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 51.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 51.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 51.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg17Al12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.65756465, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2151.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21510", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21510" }, { "name": "ICSD", "value": "300137" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21510" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium sodium diarsenidoindate" ], "chemicalFormula": "K2NaInAs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3450798809076185, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 363.2224936750092, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5002548050000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6218999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Na2In2As4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.09972805, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21510.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21511", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21511" }, { "name": "ICSD", "value": "300132" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21511" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium sodium catena-di-mue-phosphidoindate" ], "chemicalFormula": "K2NaInP2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7440638071315413, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 336.3988371972672, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4304361660317462, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0504000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Na2In2P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.25034789, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21511.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21515", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21515" }, { "name": "ICSD", "value": "42536" }, { "name": "ICSD", "value": "42535" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21515" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Greigite", "Iron sulfide (3/4)" ], "chemicalFormula": "Fe3S4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.607715390133611, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 213.1985457213546, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7544723280357155, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13553513928571537, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0034999999999998366, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2811267357142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe6S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.04413578, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21515.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21518", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21518" }, { "name": "ICSD", "value": "414440" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21518" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium magnesium thallide" ], "chemicalFormula": "CeMgTl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.344651673827489, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 250.14687758351468, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20549528166666656, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33665124444444444, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce3Mg3Tl3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.55127528, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21518.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2152", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2152" }, { "name": "ICSD", "value": "647075" }, { "name": "ICSD", "value": "659941" }, { "name": "ICSD", "value": "647084" }, { "name": "ICSD", "value": "647089" }, { "name": "ICSD", "value": "647093" }, { "name": "ICSD", "value": "105462" }, { "name": "ICSD", "value": "105463" }, { "name": "ICSD", "value": "603868" }, { "name": "ICSD", "value": "647101" }, { "name": "ICSD", "value": "54422" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2152" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium nickel (1/5)", "Nickel yttrium (5/1)" ], "chemicalFormula": "YNi5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.806280524441561, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 81.33771234209098, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32213191666666674, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2512145833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 236.0, 107.0, 88.0, 0.0, 0.0, 0.0 ], [ 107.0, 236.0, 88.0, 0.0, 0.0, 0.0 ], [ 88.0, 88.0, 295.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 70.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 70.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 65.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.6, -2.2, -1.0, 0.0, 0.0, -0.0 ], [ -2.2, 5.6, -1.0, 0.0, 0.0, -0.0 ], [ -1.0, -1.0, 4.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.4, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 14.4, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 15.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 148.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 148.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 148.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y1Ni5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.28670747, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2152.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21520", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21520" }, { "name": "ICSD", "value": "154075" }, { "name": "ICSD", "value": "416613" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21520" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium cerium diphosphate(V)" ], "chemicalFormula": "NaCeP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.77299419083762, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 593.3570097068691, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0673253102218623, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09091661363636364, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Ce4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -325.74703001, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21520.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21521", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21521" }, { "name": "ICSD", "value": "2908" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21521" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Cesium trioxoplumbate" ], "chemicalFormula": "Cs2PbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.0747854002835995, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 284.8350478404849, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5709971147916668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3911, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018307675, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 53.0, 25.0, 25.0, 0.0, 0.0, 0.0 ], [ 25.0, 56.0, 12.0, 0.0, 0.0, 0.0 ], [ 25.0, 12.0, 84.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 3.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 21.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 26.9, -10.5, -6.7, 0.0, 0.0, 0.0 ], [ -10.5, 22.4, 0.0, 0.0, 0.0, 0.0 ], [ -6.7, 0.0, 14.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 383.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 46.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 97.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 4.93, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.15142, 0.0 ], [ 0.0, 0.0, 0.0, 0.57103, 0.0, 0.0 ], [ -0.26428, 0.79886, 0.44492, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.641632, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Cs4Pb2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.07413931, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21521.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21523", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21523" }, { "name": "ICSD", "value": "249529" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21523" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum gold indide (1/2/4)" ], "chemicalFormula": "La(In2Au)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.729176421035657, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 677.318698819774, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4723993360714286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4In16Au8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.66906934, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21523.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21524", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21524" }, { "name": "ICSD", "value": "79439" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21524" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium nickel nitride (1/1/1)" ], "chemicalFormula": "SrNiN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.041449928631856, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 633.6695267526533, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6808844699599995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029678513888888886, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr12Ni12N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -209.47462269, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21524.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21525", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21525" }, { "name": "ICSD", "value": "409436" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21525" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrarubidium tetrahedro-tetraplumbide" ], "chemicalFormula": "RbPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.295185888488332, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1468.4622086789343, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2336894959375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40500000000000025, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/acd", "name": "Space Group" }, { "scalars": 142, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rb16Pb16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.12616211, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21525.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21526", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21526" }, { "name": "ICSD", "value": "401436" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21526" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium lead (8/8)" ], "chemicalFormula": "KPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.934516094191486, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1326.129348513219, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2466007184375001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37349999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.125e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/acd", "name": "Space Group" }, { "scalars": 142, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "K16Pb16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.67578219, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21526.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21527", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21527" }, { "name": "ICSD", "value": "400722" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21527" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium copper heptafluoroscandate" ], "chemicalFormula": "Na2ScCuF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.14442906373321, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 607.2397464916388, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.161912101666364, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01238126446969634, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09131318863636363, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na8Sc4Cu4F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -231.11953966, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21527.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21529", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21529" }, { "name": "ICSD", "value": "20939" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21529" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum gallium nickel (3/2/2)" ], "chemicalFormula": "La3(GaNi)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.084572885721343, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 631.4874285042649, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5236440499999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010799999999999699, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La12Ga8Ni8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.23502587, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21529.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21531", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21531" }, { "name": "ICSD", "value": "20929" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21531" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium manganese silicide (2/3/5)" ], "chemicalFormula": "U2Mn3Si5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.839606300903608, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 587.0750844869491, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4569618521637935, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00033391750000000004, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mnc", "name": "Space Group" }, { "scalars": 128, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U8Mn12Si20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -327.05271203, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21531.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21532", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21532" }, { "name": "ICSD", "value": "20623" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21532" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum trigermanate germanate" ], "chemicalFormula": "La2Ge2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.4630671460636915, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 650.5739974448036, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0560704773863634, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5542000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -9.09090909090909e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La8Ge8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -329.38591047, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21532.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21533", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21533" }, { "name": "ICSD", "value": "79996" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21533" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead copper diphosphate" ], "chemicalFormula": "CuP2PbO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.0719405463248854, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 582.3600836884725, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.257892424767317, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6361000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08708554318181817, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cu4P8Pb4O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -292.31520275, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21533.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21536", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21536" }, { "name": "ICSD", "value": "76137" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21536" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel molybdenum carbide (2/4/1) - eta1" ], "chemicalFormula": "Ni2Mo4C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.416517040037904, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 361.9673803933891, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08716088696428617, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni8Mo16C4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -259.3564178, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21536.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21537", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21537" }, { "name": "ICSD", "value": "249530" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21537" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium gold indide (1/2/4)" ], "chemicalFormula": "Ce(In2Au)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.89213086978284, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 666.9739543133329, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3945019521428575, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007180202142857084, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1334462142857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4In16Au8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.54606378, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21537.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21538", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21538" }, { "name": "ICSD", "value": "409375" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21538" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium germanide (5/3)" ], "chemicalFormula": "Ba5Ge3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.8244194695703975, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1245.3716291953435, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5028873321875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00994890218750033, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023185953125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/ncc", "name": "Space Group" }, { "scalars": 130, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba20Ge12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.10130709, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21538.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2154", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2154" }, { "name": "ICSD", "value": "621760" }, { "name": "ICSD", "value": "621755" }, { "name": "ICSD", "value": "52006" }, { "name": "ICSD", "value": "621746" }, { "name": "ICSD", "value": "621749" }, { "name": "ICSD", "value": "621750" }, { "name": "ICSD", "value": "52889" }, { "name": "ICSD", "value": "621754" }, { "name": "ICSD", "value": "603003" }, { "name": "ICSD", "value": "621758" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2154" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium phosphide" ], "chemicalFormula": "CeP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.823776006101235, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.7829903636387, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4969915390476194, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3134217, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce1P1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.33946707, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2154.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21540", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21540" }, { "name": "ICSD", "value": "405346" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21540" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilithium hexafluorotitanate(III) - beta" ], "chemicalFormula": "Li3TiF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7276787497337645, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 667.2661424278148, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3728861013806672, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011926791999998798, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1575000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10000174999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li18Ti6F36", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -335.26120236, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21540.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21542", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21542" }, { "name": "ICSD", "value": "82111" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21542" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrapotassium dicerium decatantalate" ], "chemicalFormula": "K2CeTa5O15", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.093852528860941, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 638.1260234232793, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3628070688586953, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0481000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0434715347826087, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Ce2Ta10O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -416.49678357, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21542.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21546", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21546" }, { "name": "ICSD", "value": "82110" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21546" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrapotassium dicerium decaniobate" ], "chemicalFormula": "K2CeNb5O15", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.725044113220718, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 648.6306704069975, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.096709926684781, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007725654710144525, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.035577458695652174, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Ce2Nb10O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -386.88218433, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21546.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21547", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21547" }, { "name": "ICSD", "value": "300140" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21547" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium diantimonidoindate" ], "chemicalFormula": "Na3InSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.013676336779061, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1414.2852713738534, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3878895522916667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28480000000000016, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na24In8Sb16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.88883095, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21547.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21548", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21548" }, { "name": "ICSD", "value": "97038" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21548" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium nickel silicide (1/10/2)" ], "chemicalFormula": "Er(SiNi5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.696079837586556, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 309.4822005568668, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45187356499999964, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1538461538461538e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er2Si4Ni20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -158.13221425, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21548.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21551", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21551" }, { "name": "ICSD", "value": "380216" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21551" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium nickel boride (2/21/6)" ], "chemicalFormula": "In2(Ni7B2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.56532199461835, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 296.0482060251581, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26778907137931135, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024699999999999278, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00011358275862068966, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In2Ni21B6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -174.600028, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21551.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21552", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21552" }, { "name": "ICSD", "value": "36642" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21552" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium heptafluorocuprogallate" ], "chemicalFormula": "Na2GaCuF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6540550485304095, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 567.5692167505025, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.697295323939091, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008905658030302632, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09100433409090908, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na8Ga4Cu4F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -197.47775118, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21552.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21554", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21554" }, { "name": "ICSD", "value": "20500" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21554" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentalead phosphate(V) fluoride", "Fluorpyromorphite" ], "chemicalFormula": "P3Pb5O12F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.824778441106618, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 652.0290316383717, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3940195119274157, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.72, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.380952380952381e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "P6Pb10O24F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -274.42015211, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21554.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21556", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21556" }, { "name": "ICSD", "value": "157332" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21556" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium ruthenium indium (3/2/2)" ], "chemicalFormula": "Ce3(InRu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.513757401834274, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 664.7993362899197, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.47028243249999946, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.027522892857142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce12In8Ru8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -180.35889959, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21556.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21557", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21557" }, { "name": "ICSD", "value": "85767" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21557" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium cerium octathiodiosphate(V)" ], "chemicalFormula": "K3Ce(PS4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4808127507804967, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1541.8633051048062, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4300034565136062, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1660999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07143279642857144, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K12Ce4P8S32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -271.13094737, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21557.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21559", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21559" }, { "name": "ICSD", "value": "87994" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21559" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium telluride (2/1)" ], "chemicalFormula": "Zr2Te", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.3958727092843874, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 835.3525674911575, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6426914299999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008652863452381254, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Zr24Te12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -266.02018416, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21559.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2156", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2156" }, { "name": "ICSD", "value": "651201" }, { "name": "ICSD", "value": "52195" }, { "name": "ICSD", "value": "651212" }, { "name": "ICSD", "value": "651178" }, { "name": "ICSD", "value": "603788" }, { "name": "ICSD", "value": "26861" }, { "name": "ICSD", "value": "651203" }, { "name": "ICSD", "value": "651217" }, { "name": "ICSD", "value": "651186" }, { "name": "ICSD", "value": "601315" }, { "name": "ICSD", "value": "651214" }, { "name": "ICSD", "value": "174489" }, { "name": "ICSD", "value": "91579" }, { "name": "ICSD", "value": "181500" }, { "name": "ICSD", "value": "601182" }, { "name": "ICSD", "value": "41663" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2156" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium sulfide", "Titanium disulfide - (Cd I2)-type", "Titanium disulfide" ], "chemicalFormula": "TiS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8652899892746433, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.90630206065713, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7203197515972235, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 121.0, 25.0, 1.0, -1.0, -0.0, 0.0 ], [ 25.0, 121.0, 1.0, 1.0, 0.0, 0.0 ], [ 1.0, 1.0, 4.0, 0.0, -0.0, 0.0 ], [ -1.0, 1.0, 0.0, 2.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 2.0, -1.0 ], [ 0.0, 0.0, 0.0, 0.0, -1.0, 48.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.7, -1.8, -1.6, 6.0, -0.0, -0.0 ], [ -1.8, 8.7, -1.6, -6.0, -0.0, -0.0 ], [ -1.6, -1.6, 274.4, 0.0, -0.0, 0.0 ], [ 6.0, -6.0, -0.0, 563.6, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, 563.6, 12.1 ], [ -0.0, -0.0, 0.0, -0.0, 12.1, 21.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 41.75, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti1S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.98793483, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2156.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21560", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21560" }, { "name": "ICSD", "value": "61339" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21560" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead copper diarsenate" ], "chemicalFormula": "CuAs2PbO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.516985996170857, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 641.203818066314, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5828337201136362, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025616407500004712, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45210000000000017, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09013311590909091, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cu4As8Pb4O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -256.63573273, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21560.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21562", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21562" }, { "name": "ICSD", "value": "280241" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21562" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisamarium indium selenide" ], "chemicalFormula": "Sm3InSe6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.68547572305037, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1032.9213028635872, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5477253274062506, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005121397958333773, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7092999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.55e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm12In4Se24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -213.16049389, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21562.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21563", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21563" }, { "name": "ICSD", "value": "28107" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21563" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium boron aluminium oxide" ], "chemicalFormula": "SrAlBO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3079751399653703, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 760.6415256931999, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.244476941488095, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0687554304166671, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.297899999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pccn", "name": "Space Group" }, { "scalars": 56, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr8Al8B8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -414.03816303, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21563.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21565", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21565" }, { "name": "ICSD", "value": "86194" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21565" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium hexairon hexagermanide" ], "chemicalFormula": "Tb(FeGe)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.298833431432229, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 372.1071886919861, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.27698912397435893, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8917100615384614, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb2Fe12Ge12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -173.46029821, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21565.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21567", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21567" }, { "name": "ICSD", "value": "406532" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21567" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasamarium 24-oxododecaaluminate - tetralead tetraoxide (1/2)" ], "chemicalFormula": "SmAl3(PbO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.809486097800454, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 884.5936701994051, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0002514441071426, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9907, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pn-3m", "name": "Space Group" }, { "scalars": 224, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sm4Al12Pb8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -396.92721695, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21567.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21568", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21568" }, { "name": "ICSD", "value": "49812" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21568" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium copper disamarium oxide" ], "chemicalFormula": "BaSm2CuO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.222390160846361, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 534.8660537891615, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0162347023611114, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027699985416668405, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11256341944444445, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Sm8Cu4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -255.0964781, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21568.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21569", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21569" }, { "name": "ICSD", "value": "85748" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21569" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium rhenium disilicide" ], "chemicalFormula": "HfReSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.170499881823838, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 750.7642830637462, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6164170970833341, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.541666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hf12Re12Si24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -428.56721734, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21569.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2157", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2157" }, { "name": "ICSD", "value": "625553" }, { "name": "ICSD", "value": "102722" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2157" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt tungsten (3/1)" ], "chemicalFormula": "Co3W", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.895640469917385, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.87728961470098, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08142393750000032, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.225285425, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 487.0, 192.0, 155.0, 0.0, 0.0, 0.0 ], [ 192.0, 487.0, 155.0, 0.0, 0.0, 0.0 ], [ 155.0, 155.0, 535.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 119.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 119.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 147.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.5, -0.8, -0.5, 0.0, 0.0, -0.0 ], [ -0.8, 2.5, -0.5, 0.0, 0.0, -0.0 ], [ -0.5, -0.5, 2.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.4, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 8.4, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 6.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 279.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 279.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 140.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 279.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 144.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co6W2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.23003007, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2157.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21571", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21571" }, { "name": "ICSD", "value": "20381" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21571" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum indium sulfide (4/5/13) - chalcogenide-type" ], "chemicalFormula": "La4In5S13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.840352785046326, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1061.1283957294233, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6804981730823874, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01716378606060598, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La8In10S26", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -230.63860655, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21571.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21573", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21573" }, { "name": "ICSD", "value": "109112" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21573" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin nickel boride (2/21/6)" ], "chemicalFormula": "Ni21(SnB3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.613503331277075, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 295.89282635336, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2839812137931041, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.026499999999998636, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4827586206896555e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni21Sn2B6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -177.64560561, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21573.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21575", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21575" }, { "name": "ICSD", "value": "69083" }, { "name": "ICSD", "value": "68421" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21575" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripraseodymium indium selenide" ], "chemicalFormula": "Pr3InSe6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.229988195819339, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1078.2072360561965, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5611001931562498, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6879000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr12In4Se24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -214.4191874, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21575.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21576", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21576" }, { "name": "ICSD", "value": "406579" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21576" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium(I) telluride" ], "chemicalFormula": "Sc2Te", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.0467260751953305, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 858.822557392055, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8215466252777782, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3272222222222223e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sc24Te12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -219.21646903, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21576.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21577", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21577" }, { "name": "ICSD", "value": "300146" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21577" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium diphosphidoindate" ], "chemicalFormula": "Na3InP2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0134893353503487, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1083.2684827624116, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3905824070734128, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6425999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na24In8P16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -158.51171761, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21577.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21578", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21578" }, { "name": "ICSD", "value": "63059" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21578" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetracopper(II) tris(arsenate)" ], "chemicalFormula": "KCu4(AsO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.520977760894943, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 521.5902186519719, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4448126760000009, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19380000000000042, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0990143075, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Cu8As6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -222.32692238, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21578.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21580", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21580" }, { "name": "ICSD", "value": "74962" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21580" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium tin heptafluoride" ], "chemicalFormula": "EuSnF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.651366535129955, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 576.4308811128196, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2895126320366668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010199999999999987, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666650888888889, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu4Sn4F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -215.48242124, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21580.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21581", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21581" }, { "name": "ICSD", "value": "106583" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21581" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium iron tin (1/6/6)" ], "chemicalFormula": "Tb(FeSn)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.760573100464423, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 457.2837722758779, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11492212089743575, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01601259346153938, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9989663846153847, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb2Fe12Sn12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -161.88838683, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21581.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21582", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21582" }, { "name": "ICSD", "value": "200616" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21582" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium indium sulfide (4/5/13)" ], "chemicalFormula": "Nd4In5S13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.0304608385785095, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1035.119460978994, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6127034742187503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018403474659091756, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd8In10S26", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -226.3835487, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21582.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21583", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21583" }, { "name": "ICSD", "value": "612" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21583" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium scandium sulfide (3/1/6)" ], "chemicalFormula": "Sc(US2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.681847870815779, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 822.6619216207321, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9532081644375012, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029550567499999403, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8220445675000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc4U12S24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -322.12839914, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21583.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21584", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21584" }, { "name": "ICSD", "value": "76494" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21584" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt tantalum selenide (2/11/8)" ], "chemicalFormula": "Ta11(CoSe4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.051163857006372, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 823.4122639204724, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5654386194642855, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta22Co4Se16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -368.79626354, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21584.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21587", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21587" }, { "name": "ICSD", "value": "78834" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21587" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium nickel arsenide (6/16/7)" ], "chemicalFormula": "Mg6Ni16As7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.952159660716066, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 384.40297011712613, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3581052429310338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.310344827586207e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg6Ni16As7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.98729518, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21587.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21588", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21588" }, { "name": "ICSD", "value": "41834" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21588" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium iron silicide (2/3/5)" ], "chemicalFormula": "Sc2Fe3Si5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.851696115452332, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 544.705014449956, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6930095005000012, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mnc", "name": "Space Group" }, { "scalars": 128, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc8Fe12Si20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -288.40399594, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21588.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21589", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21589" }, { "name": "ICSD", "value": "103866" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21589" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium nickel (9/13)" ], "chemicalFormula": "Ga9Ni13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.532834531163601, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 270.6034629691513, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3914700770454551, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ga9Ni13", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.99257744, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21589.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2159", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2159" }, { "name": "ICSD", "value": "43640" }, { "name": "ICSD", "value": "53385" }, { "name": "ICSD", "value": "630344" }, { "name": "ICSD", "value": "630335" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2159" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium telluride (1/1)" ], "chemicalFormula": "DyTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.249502219150814, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.39411011537221, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2792811249999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.245e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.30014806, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2159.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21591", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21591" }, { "name": "ICSD", "value": "20554" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21591" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium chromium silicide (1/1/2)" ], "chemicalFormula": "ZrCrSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.523583928292912, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 719.3083759007823, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6214786141666657, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027165327083333857, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2916666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr12Cr12Si24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -378.28958792, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21591.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21593", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21593" }, { "name": "ICSD", "value": "79975" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21593" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium niobium oxide (1/8/14)" ], "chemicalFormula": "EuNb8O14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.349318575160055, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 585.412801188602, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.854449092282607, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013200000000000323, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3001490456521739, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2Nb16O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -432.3148204, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21593.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21594", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21594" }, { "name": "ICSD", "value": "52787" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21594" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium zinc antimonide (9/4/9)" ], "chemicalFormula": "Ca9Zn4Sb9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.563846745233721, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1250.3055433163222, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8132257649999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca18Zn8Sb18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.17380824, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21594.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21596", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21596" }, { "name": "ICSD", "value": "391061" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21596" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium germanide (3/4) - beta" ], "chemicalFormula": "Ba3Ge4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.05592986845192, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 922.9532089656634, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5671324103571429, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba12Ge16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.96522157, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21596.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21597", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21597" }, { "name": "ICSD", "value": "76352" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21597" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium rhodium germanide (3/2/2)" ], "chemicalFormula": "Ce3(GeRh)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.494336759437035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 603.2275484035405, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8586864760714273, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28721975000000005, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce12Ge8Rh8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -191.10283305, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21597.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21598", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21598" }, { "name": "ICSD", "value": "83753" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21598" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel silicon arsenic(2/1/1)" ], "chemicalFormula": "SiNi2As", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.813324831224898, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 429.7140182998583, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3893601003124987, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03807774624999993, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Si8Ni16As8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -185.56119861, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21598.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21599", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21599" }, { "name": "ICSD", "value": "34586" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21599" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dieuropium disilicate - HT" ], "chemicalFormula": "Eu2Si2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.063966119138917, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 619.2235661600449, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2844260432954555, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0908975931818181, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu8Si8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -388.94094159, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21599.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-216", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-216" }, { "name": "ICSD", "value": "647397" }, { "name": "ICSD", "value": "24200" }, { "name": "ICSD", "value": "27948" }, { "name": "ICSD", "value": "33646" }, { "name": "ICSD", "value": "41264" }, { "name": "ICSD", "value": "169172" }, { "name": "ICSD", "value": "202905" }, { "name": "ICSD", "value": "26841" }, { "name": "ICSD", "value": "26942" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-216" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Scandium oxide", "Scandium oxide (2/3)", "Scandium oxide - C-phase", "Discandium trioxide" ], "chemicalFormula": "Sc2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7607540747919495, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 487.1469027619691, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.9859463655, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8235, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia3", "name": "Space Group" }, { "scalars": 206, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 265.0, 119.0, 119.0, 0.0, 0.0, 0.0 ], [ 119.0, 265.0, 119.0, 0.0, 0.0, 0.0 ], [ 119.0, 119.0, 265.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 84.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 84.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 84.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 5.2, -1.6, -1.6, 0.0, 0.0, 0.0 ], [ -1.6, 5.2, -1.6, 0.0, 0.0, 0.0 ], [ -1.6, -1.6, 5.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 168.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 168.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 168.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc16O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -362.32343731, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-216.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2160", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2160" }, { "name": "ICSD", "value": "16680" }, { "name": "ICSD", "value": "171569" }, { "name": "ICSD", "value": "85676" }, { "name": "ICSD", "value": "30973" }, { "name": "ICSD", "value": "651519" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2160" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Diantimony triselenide", "Diantimony selenide", "Antimonselite", "Antimony selenide (2/3)", "Antimony selenide" ], "chemicalFormula": "Sb2Se3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.341824008624548, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 597.3412050718636, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26057821515624935, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7564000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 35.0, 9.0, 16.0, 0.0, 0.0, 0.0 ], [ 9.0, 10.0, 7.0, 0.0, 0.0, 0.0 ], [ 16.0, 7.0, 67.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, -1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 39.9, -32.9, -6.3, 0.0, 0.0, 0.0 ], [ -32.9, 137.6, -6.3, 0.0, 0.0, 0.0 ], [ -6.3, -6.3, 17.1, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, -0.0, -949.2, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, 64.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 93.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.51, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -8.81, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sb8Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.08019388, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2160.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21601", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21601" }, { "name": "ICSD", "value": "97035" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21601" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium nickel silicide (1/10/2)" ], "chemicalFormula": "Tb(SiNi5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.536985913033426, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 312.00768645172246, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4446977401282055, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.846153846153846e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb2Si4Ni20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -158.05960773, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21601.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21604", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21604" }, { "name": "ICSD", "value": "1106" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21604" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium trisamarium sulfide" ], "chemicalFormula": "Sm3InS6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.5743423020804, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 903.5446114296315, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0974954359375007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9908999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm12In4S24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -234.54935722, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21604.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21606", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21606" }, { "name": "ICSD", "value": "31991" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21606" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Titanium manganese silicide (1/1/2)" ], "chemicalFormula": "TiMnSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.998157399254135, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 633.7997525293019, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6459892657614942, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20862122083333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti12Mn12Si24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -365.90614434, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21606.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21608", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21608" }, { "name": "ICSD", "value": "20399" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21608" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium nickel boride (2/21/6)" ], "chemicalFormula": "Tm2(Ni7B2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.035891705881864, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 300.5206840505833, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3608221448275858, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04679999999999929, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm2Ni21B6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -180.81478436, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21608.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21609", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21609" }, { "name": "ICSD", "value": "83961" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21609" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Strontium copper(I) nitride" ], "chemicalFormula": "SrCuN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.064433453684494, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 649.8867829027109, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5649958219044441, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26449999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.555555555555555e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 104.0, 44.0, 52.0, 0.0, 0.0, 0.0 ], [ 44.0, 104.0, 53.0, 0.0, 0.0, 0.0 ], [ 52.0, 53.0, 109.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 44.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 37.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 36.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.4, -3.2, -4.9, 0.0, 0.0, 0.0 ], [ -3.2, 13.5, -5.0, 0.0, 0.0, 0.0 ], [ -4.9, -5.0, 14.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 27.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr12Cu12N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -185.16274528, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21609.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21611", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21611" }, { "name": "ICSD", "value": "36643" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21611" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium copper indium fluoride" ], "chemicalFormula": "Na2InCuF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.82563398513413, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 620.4088476970147, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.649731125757273, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09179878636363635, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na8In4Cu4F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -194.14785932, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21611.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21612", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21612" }, { "name": "ICSD", "value": "16624" }, { "name": "ICSD", "value": "628339" }, { "name": "ICSD", "value": "25580" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21612" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium silicon copper (6/7/16)", "Copper magnesium silicide (16/6/7)" ], "chemicalFormula": "Mg6Si7Cu16", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.67935470520937, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 397.3947163788394, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18299003275862055, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg6Si7Cu16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.42684419, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21612.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21613", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21613" }, { "name": "ICSD", "value": "410090" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21613" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium lead (10/48)" ], "chemicalFormula": "K5Pb24", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.63637238073599, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 993.721531735539, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11385537344827559, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "K5Pb24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -97.59970461, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21613.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21617", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21617" }, { "name": "ICSD", "value": "2201" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21617" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diindium dicopper oxide" ], "chemicalFormula": "In2Cu2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.476640616646587, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 447.8858119190881, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4963601323611115, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0537222468055516, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10269999999999957, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22312175555555555, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In8Cu8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -193.09672346, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21617.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21618", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21618" }, { "name": "ICSD", "value": "406531" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21618" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraneodymium 24-oxododecaaluminate - tetralead tetraoxide (1/2)" ], "chemicalFormula": "NdAl3(PbO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.698385807133816, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 894.7091498031463, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9942816223214277, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9856999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pn-3m", "name": "Space Group" }, { "scalars": 224, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd4Al12Pb8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -396.78753571, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21618.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2162", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2162" }, { "name": "ICSD", "value": "630435" }, { "name": "ICSD", "value": "630405" }, { "name": "ICSD", "value": "604045" }, { "name": "ICSD", "value": "630446" }, { "name": "ICSD", "value": "630445" }, { "name": "ICSD", "value": "103217" }, { "name": "ICSD", "value": "103218" }, { "name": "ICSD", "value": "103219" }, { "name": "ICSD", "value": "603930" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2162" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium iron (6/23)", "Erbium iron hydride (6/23/18)" ], "chemicalFormula": "Er6Fe23", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.89524595013993, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 427.1152036285295, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07484236172413716, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012721685172406794, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0036000000000004917, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6900076620689655, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er6Fe23", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -224.19203434, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2162.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21620", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21620" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21620" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "U2Si5Tc3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.31099921290212, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 649.5098007372297, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4976986082499991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000437945, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mnc", "name": "Space Group" }, { "scalars": 128, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U8Si20Tc12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -343.07425083, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21620.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21621", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21621" }, { "name": "ICSD", "value": "160179" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21621" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium rhodium telluride (6/1/2)" ], "chemicalFormula": "Y6Te2Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.825104980301986, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1016.5913719721108, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.834044194444445, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007899999999999352, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7777777777777776e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y24Te8Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -239.7995582, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21621.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21622", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21622" }, { "name": "ICSD", "value": "300139" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21622" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium diarsenidoindate" ], "chemicalFormula": "Na3InAs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7465883834909457, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1182.956624629495, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4483139699999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1482000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na24In8As16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -149.3290586, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21622.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21623", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21623" }, { "name": "ICSD", "value": "79540" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21623" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium pentairon(I) triphosphide" ], "chemicalFormula": "ThFe5P3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.660482325739514, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 463.3790979563079, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.718393189642858, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07953937222222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Th4Fe20P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -289.59263077, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21623.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21625", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21625" }, { "name": "ICSD", "value": "20951" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21625" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium gallium cobalt (2/9/3)" ], "chemicalFormula": "Y2(Ga3Co)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.305587632545375, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 446.465286379724, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.48674065107142794, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y4Ga18Co6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -136.71703225, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21625.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21628", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21628" }, { "name": "ICSD", "value": "604384" }, { "name": "ICSD", "value": "83742" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21628" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel manganese arsenide (16/6/7)", "Manganese nickel arsenide (6/16/7)" ], "chemicalFormula": "Mn6Ni16As7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.190707009518293, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 363.53821468585454, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.21936978011296035, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8500496068965517, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn6Ni16As7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -186.35849744, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21628.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2163", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2163" }, { "name": "ICSD", "value": "639620" }, { "name": "ICSD", "value": "104445" }, { "name": "ICSD", "value": "104446" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2163" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium rhodium (1/1)" ], "chemicalFormula": "HoRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.160586728710928, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 39.85021705031094, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9234980899999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho1Rh1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.77647686, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2163.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21639", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21639" }, { "name": "ICSD", "value": "8007" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21639" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetrafluorotitanate(III)" ], "chemicalFormula": "KTiF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.764781125425552, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 782.9903488265306, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.5180455712794445, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666680416666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Ti8F32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -286.30003237, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21639.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2164", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2164" }, { "name": "ICSD", "value": "600385" }, { "name": "ICSD", "value": "603588" }, { "name": "ICSD", "value": "644266" }, { "name": "ICSD", "value": "201579" }, { "name": "ICSD", "value": "76372" }, { "name": "ICSD", "value": "42133" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2164" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Molybdenum sulfide (3/4)", "Molybdenum sulfide (6/8)", "Molybdenum(II/III) sulfide (3/4)", "Molydenum sulfide (3/4)" ], "chemicalFormula": "Mo3S4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.0383014482110955, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 274.2658577902272, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0531237066071435, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06656829857143087, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mo6S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -107.6329286, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2164.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21642", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21642" }, { "name": "ICSD", "value": "72351" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21642" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese nickel phosphide (3/20/6)" ], "chemicalFormula": "Mn3(Ni10P3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.668236860009696, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 330.13229223548274, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20009746147273638, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18763919613793245, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004582248275862069, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn3Ni20P6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -181.25468922, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21642.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21643", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21643" }, { "name": "ICSD", "value": "73309" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21643" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium manganese phosphide (1/5/3)" ], "chemicalFormula": "UMn5P3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.735392254394602, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 460.5125731797028, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6663016742980309, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38368729444444444, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Mn20P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -317.21339361, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21643.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21644", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21644" }, { "name": "ICSD", "value": "79976" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21644" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium niobium oxide (1/8/14)" ], "chemicalFormula": "BaNb8O14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.153116295093205, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 596.179493515383, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.87137623423913, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002344777500002948, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20310000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.717391304347826e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Nb16O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -416.32391422, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21644.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21647", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21647" }, { "name": "ICSD", "value": "411184" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21647" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium palladium germanide (1/1/1)" ], "chemicalFormula": "CeGePd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.485737803882763, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 749.4987701457175, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9088392255555549, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0016999999999995907, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23164015833333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce12Ge12Pd12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -221.5476455, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21647.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2165", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2165" }, { "name": "ICSD", "value": "106066" }, { "name": "ICSD", "value": "652700" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2165" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium zinc (1/1)" ], "chemicalFormula": "SmZn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.441272199369484, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.14940414027698, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3221891800000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm1Zn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.63464956, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2165.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21651", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21651" }, { "name": "ICSD", "value": "246298" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21651" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium ruthenium germanide (5/1/2)" ], "chemicalFormula": "Ce5Ge2Ru", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.772148781671842, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 809.2558002340728, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5589863375000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.500538615625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce20Ge8Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -210.74301326, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21651.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21652", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21652" }, { "name": "ICSD", "value": "97514" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21652" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octastrontium calcium trirhenium tricopper copper(III) oxide" ], "chemicalFormula": "Sr8CaRe3(CuO6)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.102569926089842, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 527.2925753410807, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4411154618750004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07881641434368536, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0218247, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Sr8Ca1Re3Cu4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -268.43830864, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21652.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21653", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21653" }, { "name": "ICSD", "value": "40166" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21653" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium nitridoniccolate(I)" ], "chemicalFormula": "BaNiN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.734099725476123, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 729.8614060692161, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5893533007933343, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba12Ni12N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -209.09359416, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21653.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21656", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21656" }, { "name": "ICSD", "value": "40377" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21656" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron tantalum selenide (2/11/8)" ], "chemicalFormula": "Ta11(FeSe4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.040975241993678, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 822.3142774516116, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5566515747023816, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta22Fe4Se16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -373.831042, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21656.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21657", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21657" }, { "name": "ICSD", "value": "30376" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21657" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium selenide (5/3)" ], "chemicalFormula": "Tl5Se3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.83028323973193, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 946.8690981341765, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32859439853515626, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005812717500000897, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.25e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/ncc", "name": "Space Group" }, { "scalars": 130, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tl20Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -99.72318009, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21657.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21658", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21658" }, { "name": "ICSD", "value": "170709" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21658" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentasamarium trigallium" ], "chemicalFormula": "Sm5Ga3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.2600821155853925, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 879.178169596107, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4666345346875005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/ncc", "name": "Space Group" }, { "scalars": 130, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm20Ga12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -145.66433241, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21658.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21659", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21659" }, { "name": "ICSD", "value": "172872" }, { "name": "ICSD", "value": "172873" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21659" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trihafnium diniobium tetragermanide" ], "chemicalFormula": "Hf3(NbGe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.359136516175221, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 648.7815976895432, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6505504502777784, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013998910138889542, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hf12Nb8Ge16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -297.76082559, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21659.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21660", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21660" }, { "name": "ICSD", "value": "412752" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21660" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium cobalt gallide (1/1/2)" ], "chemicalFormula": "HfGa2Co", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.242472775269375, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 610.9910957581043, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5102225032500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4mm", "name": "Space Group" }, { "scalars": 107, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hf10Ga20Co10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -251.66694123, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21660.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21661", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21661" }, { "name": "ICSD", "value": "23036" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21661" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium nickel silicide (1/5/3)" ], "chemicalFormula": "YSi3Ni5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.590342247798017, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 470.29800166437695, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7175389730555553, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y4Si12Ni20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -232.35146479, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21661.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21662", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21662" }, { "name": "ICSD", "value": "31992" }, { "name": "ICSD", "value": "166099" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21662" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zangboite", "Titanium(II) iron silicide (1/1/2)", "Titanium iron silicide (1/1/2)" ], "chemicalFormula": "TiFeSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.143235001213794, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 619.4356919182283, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6831393558333344, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010799999999999699, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti12Fe12Si24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -359.30949668, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21662.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21666", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21666" }, { "name": "ICSD", "value": "164057" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21666" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron niobium boride (80/12/24)" ], "chemicalFormula": "Nb3(Fe10B3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.873950436652108, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 308.001991887479, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26247883620689744, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1743986000000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb3Fe20B6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -247.25169442, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21666.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21667", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21667" }, { "name": "ICSD", "value": "404537" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21667" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium zinc pentaborate" ], "chemicalFormula": "CeZn(BO2)5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.2948066975676, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 648.8943566510193, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9109380493137254, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0038712385294115137, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13739999999999952, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.058823525, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ce4Zn4B20O40", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -529.69371629, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21667.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2167", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2167" }, { "name": "ICSD", "value": "150538" }, { "name": "ICSD", "value": "57379" }, { "name": "ICSD", "value": "605068" }, { "name": "ICSD", "value": "605071" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2167" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver dysprosium (1/1)", "Silver disprosium (1/1)", "Dysprosium silver (1/1)" ], "chemicalFormula": "DyAg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.282858775204337, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.36407942561096, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32984297000000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1Ag1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.09059176, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2167.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21670", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21670" }, { "name": "ICSD", "value": "152504" }, { "name": "ICSD", "value": "107268" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21670" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper indium thorium (5/1/1)", "Thorium copper indium (1/5/1)" ], "chemicalFormula": "ThInCu5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.770888138959467, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 451.77920503818774, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20926504464285703, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Th4In4Cu20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -128.36963477, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21670.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21672", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21672" }, { "name": "ICSD", "value": "92462" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21672" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium nickel phosphide (1/10/6) - HT" ], "chemicalFormula": "Eu(Ni5P3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.831184158014869, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 449.57584984212644, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6171344340336146, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0030235152557542833, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008999999999998565, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.40024537352941175, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2Ni20P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -222.01062225, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21672.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21673", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21673" }, { "name": "ICSD", "value": "457" }, { "name": "ICSD", "value": "654087" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21673" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Germanium platinum (2/3)", "Platinum germanide (3/2)" ], "chemicalFormula": "Ge2Pt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.609706583012024, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 664.2580052615277, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.43739240974999943, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ge16Pt24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -236.77587319, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21673.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21674", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21674" }, { "name": "ICSD", "value": "104548" }, { "name": "ICSD", "value": "640934" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21674" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iridium plutonium (4/5)" ], "chemicalFormula": "Pu5Ir4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 18.166023139365908, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 727.2021393773709, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49334463145833257, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8538168541666646, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.024378319444444446, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu20Ir16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -410.73991217, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21674.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21677", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21677" }, { "name": "ICSD", "value": "411733" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21677" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium nickel indium (3/8/4)" ], "chemicalFormula": "Ca3(InNi2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.611070085778858, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 526.992951578843, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2635369819999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.333333333333333e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca6In8Ni16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.10499068, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21677.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2168", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2168" }, { "name": "ICSD", "value": "50560" }, { "name": "ICSD", "value": "50561" }, { "name": "ICSD", "value": "50562" }, { "name": "ICSD", "value": "50563" }, { "name": "ICSD", "value": "50564" }, { "name": "ICSD", "value": "100673" }, { "name": "ICSD", "value": "651925" }, { "name": "ICSD", "value": "50559" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2168" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tin selenide - beta, HT", "Tin selenide", "Tin selenide - HT" ], "chemicalFormula": "SnSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.924580167182933, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 110.80573449988223, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.42135550429687463, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011448297500000315, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26890000000000036, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 73.0, 3.0, 40.0, 0.0, 0.0, 0.0 ], [ 3.0, 37.0, 4.0, 0.0, 0.0, 0.0 ], [ 40.0, 4.0, 82.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 2.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 53.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 18.5, -0.4, -9.0, 0.0, 0.0, 0.0 ], [ -0.4, 27.0, -1.2, 0.0, 0.0, 0.0 ], [ -9.0, -1.2, 16.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 551.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 135.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 13.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sn2Se2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.6835517, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2168.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21681", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21681" }, { "name": "ICSD", "value": "172871" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21681" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentaniobium tetragermanide" ], "chemicalFormula": "Nb5Ge4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.162294153558259, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 614.4642500222732, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3899965674999982, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04804660461640253, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb20Ge16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -290.32425311, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21681.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21683", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21683" }, { "name": "ICSD", "value": "68998" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21683" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel indium phosphide (21/2/6)" ], "chemicalFormula": "In2(Ni7P2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.022344537225676, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 341.1265253157709, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.41618800512315274, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In2Ni21P6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -171.26352611, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21683.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21684", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21684" }, { "name": "ICSD", "value": "87475" }, { "name": "ICSD", "value": "54044" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21684" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium copper phosphide (5/19/12)" ], "chemicalFormula": "Ce5Cu19P12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.039444988311007, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 537.745451627625, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5317961240873019, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05930546111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce5Cu19P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -191.5857851, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21684.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21686", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21686" }, { "name": "ICSD", "value": "419086" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21686" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrabarium dichromium(III) uranium(IV) sulfide" ], "chemicalFormula": "Ba4UCr2S9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.824843234091621, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1218.2530341595361, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9487148811393233, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5015509541666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P321", "name": "Space Group" }, { "scalars": 150, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba12U3Cr6S27", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -301.91353601, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21686.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21688", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21688" }, { "name": "ICSD", "value": "9146" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21688" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron sulfide (7/8)", "Pyrrhotite 3T" ], "chemicalFormula": "Fe7S8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.347088485661293, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 603.183032710562, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7168742130555567, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14993395144444222, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022800000000000153, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0626049911111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3_1", "name": "Space Group" }, { "scalars": 144, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe21S24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -293.0869966, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21688.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21689", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21689" }, { "name": "ICSD", "value": "86021" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21689" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium palladium germanide (1/5/3)" ], "chemicalFormula": "CeGe3Pd5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.435423739624472, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 626.6196468849143, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6998309730555555, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08855675277777778, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Ge12Pd20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -207.88282673, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21689.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21691", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21691" }, { "name": "ICSD", "value": "23564" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21691" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum lead (5:4)" ], "chemicalFormula": "La5Pb4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.070764593380913, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1253.6826343186112, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.636061626944444, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02200000000000024, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.555555555555555e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La20Pb16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -180.61595774, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21691.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21693", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21693" }, { "name": "ICSD", "value": "622218" }, { "name": "ICSD", "value": "106451" }, { "name": "ICSD", "value": "622242" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21693" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium stannide (5/4)", "Cerium tin (5/4)" ], "chemicalFormula": "Ce5Sn4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.926028001734652, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1127.2438737082646, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5569346288888894, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0008999999999996788, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.33765576666666663, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce20Sn16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -203.00874472, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21693.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21695", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21695" }, { "name": "ICSD", "value": "60771" }, { "name": "ICSD", "value": "612811" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21695" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium nickel boride (1/12/6)" ], "chemicalFormula": "Ce(Ni2B)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.799046059574996, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 387.2095840543251, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3964440744736837, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0005767605263157895, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Ni24B12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -245.73906763, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21695.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21699", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21699" }, { "name": "ICSD", "value": "95984" }, { "name": "ICSD", "value": "168281" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21699" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dilanthanum diindate", "Barium dilanthanum diindium heptaoxide" ], "chemicalFormula": "BaLa2In2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.649211972989272, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 755.9666394212445, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9586844459375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002828986093748931, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4620000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3958333333333335e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4La8In8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -329.43338635, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21699.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-217", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-217" }, { "name": "ICSD", "value": "103312" }, { "name": "ICSD", "value": "631203" }, { "name": "ICSD", "value": "103311" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-217" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium thallium (1/1)", "Erbium thallium (1/1) - HT" ], "chemicalFormula": "ErTl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.469994224260272, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 53.8035583779693, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30277515999999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0046383350000001045, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.1e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Tl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.54191454, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-217.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2170", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2170" }, { "name": "ICSD", "value": "104780" }, { "name": "ICSD", "value": "642278" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2170" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium platinum (2/1)" ], "chemicalFormula": "Li2Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.50414587283451, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 40.803177809322904, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5367729399999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6666666666666666e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 100.0, 36.0, 36.0, 0.0, 0.0, 0.0 ], [ 36.0, 100.0, 36.0, 0.0, 0.0, 0.0 ], [ 36.0, 36.0, 234.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 32.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.9, -3.8, -1.3, 0.0, 0.0, -0.0 ], [ -3.8, 11.9, -1.3, 0.0, 0.0, -0.0 ], [ -1.3, -1.3, 4.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 56.7, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 56.7, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 31.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.84, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li2Pt1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.48287321, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2170.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21701", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21701" }, { "name": "ICSD", "value": "150214" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21701" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium iron stannide (1/5/1)" ], "chemicalFormula": "UFe5Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.639685008107145, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 397.02033438082645, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0062029678571430425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0646348485714281, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.40649517142857144, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Fe20Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -230.2625148, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21701.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21703", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21703" }, { "name": "ICSD", "value": "172056" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21703" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium titanium(III) nitride tris(phosphate)" ], "chemicalFormula": "Na3TiP3NO9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7354851606713853, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 892.9720629379619, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5874554918871997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015132353227653716, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05882405735294118, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na12Ti4P12N4O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -472.36233729, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21703.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21705", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21705" }, { "name": "ICSD", "value": "54859" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21705" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium phyllo-hexaselenoargentotriindate" ], "chemicalFormula": "K2In3AgSe6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.361186629629715, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1529.5323741527343, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7654866688802079, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0658, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K8In12Ag4Se24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -173.26817146, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21705.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21706", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21706" }, { "name": "ICSD", "value": "404479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21706" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trialuminium gadolinium dilead octaoxide" ], "chemicalFormula": "GdAl3(PbO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.900108871843857, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 878.7632897133591, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9953112441071426, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003160829404761145, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9479, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4980636875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pn-3m", "name": "Space Group" }, { "scalars": 224, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Gd4Al12Pb8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -434.17681201, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21706.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21707", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21707" }, { "name": "ICSD", "value": "657" }, { "name": "ICSD", "value": "249846" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21707" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium(II) dierbium tetrasulfide", "Dierbium chromium(II) sulfide" ], "chemicalFormula": "Er2CrS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.886108975266349, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1161.7894703134557, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9729162487500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05208860136904825, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5572498410714285, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pca2_1", "name": "Space Group" }, { "scalars": 29, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er16Cr8S32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -371.56763956, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21707.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21708", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21708" }, { "name": "ICSD", "value": "150105" }, { "name": "ICSD", "value": "620842" }, { "name": "ICSD", "value": "602137" }, { "name": "ICSD", "value": "620829" }, { "name": "ICSD", "value": "102127" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21708" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium copper (1/6) - HT", "Cerium copper (1/6)" ], "chemicalFormula": "CeCu6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.469809899757042, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 408.8836558765587, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11954030642857104, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007699999999999818, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03714362857142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce4Cu24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -125.47983522, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21708.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21710", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21710" }, { "name": "ICSD", "value": "85836" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21710" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium gold germanide (1/1/1) - alpha" ], "chemicalFormula": "CaGeAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.927163773458511, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 778.4523616570918, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7275312333333331, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca12Ge12Au12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.93917394, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21710.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21712", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21712" }, { "name": "ICSD", "value": "86728" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21712" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium titanium germanide (2/3/4)" ], "chemicalFormula": "Tb2Ti3Ge4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.2999680302055765, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 684.2466661390075, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7962903967592586, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00026115000000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb8Ti12Ge16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -234.42116251, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21712.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21713", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21713" }, { "name": "ICSD", "value": "281194" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21713" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium hexaselenocupro(I)triindate" ], "chemicalFormula": "K2In3CuSe6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.351386705847506, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1465.321659073609, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7613426995052084, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7267000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K8In12Cu4Se24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.13756977, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21713.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21717", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21717" }, { "name": "ICSD", "value": "31018" }, { "name": "ICSD", "value": "167346" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21717" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron carbide (7/3) - o", "Iron carbide (7/3)" ], "chemicalFormula": "Fe7C3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.781773524077466, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 364.42195320359286, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05991835412499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05991835412500102, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2076606825, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe28C12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -345.21776501, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21717.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21718", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21718" }, { "name": "ICSD", "value": "410703" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21718" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium platinum indium (2/3/4)" ], "chemicalFormula": "Sr2In4Pt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.217345558108997, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 878.9799985974194, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7073937227777773, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr8In16Pt12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.14094998, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21718.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21719", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21719" }, { "name": "ICSD", "value": "62313" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21719" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Discandium trivanadium tetragermanide" ], "chemicalFormula": "Sc2V3Ge4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.146049992243201, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 576.3437027332169, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6276491788888884, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc8V12Ge16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -256.13626572, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21719.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2172", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2172" }, { "name": "ICSD", "value": "606011" }, { "name": "ICSD", "value": "659140" }, { "name": "ICSD", "value": "67784" }, { "name": "ICSD", "value": "606008" }, { "name": "ICSD", "value": "606009" }, { "name": "ICSD", "value": "606010" }, { "name": "ICSD", "value": "656315" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2172" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Aluminium arsenide" ], "chemicalFormula": "AlAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5907003900235477, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 47.12566057794863, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4839899574999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5017, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 105.0, 52.0, 52.0, 0.0, 0.0, 0.0 ], [ 52.0, 105.0, 52.0, 0.0, 0.0, 0.0 ], [ 52.0, 52.0, 105.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 51.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 51.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 51.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 14.2, -4.7, -4.7, 0.0, 0.0, 0.0 ], [ -4.7, 14.2, -4.7, 0.0, 0.0, 0.0 ], [ -4.7, -4.7, 14.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 19.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.54, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.07633333, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.07633333, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.07633333 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.044071, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Al1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.37404722, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2172.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21723", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21723" }, { "name": "ICSD", "value": "250220" }, { "name": "ICSD", "value": "26812" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21723" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead catena-silicate", "Alamosite" ], "chemicalFormula": "SiPbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.003785050028032, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 940.214092840032, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6146048524166665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2632000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Si12Pb12O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -418.77897454, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21723.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21724", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21724" }, { "name": "ICSD", "value": "26840" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21724" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead zinc silicate", "Larsenite" ], "chemicalFormula": "ZnSiPbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.829654784683684, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 831.0412174968376, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.396661313214285, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1014000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zn8Si8Pb8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -352.85806598, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21724.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21725", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21725" }, { "name": "ICSD", "value": "53680" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21725" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium nickel germanide (6/16/7)" ], "chemicalFormula": "Mg6Ni16Ge7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.885992285293732, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 384.2452784536902, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.38291759396551683, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0129999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg6Ni16Ge7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -145.45958291, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21725.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21727", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21727" }, { "name": "ICSD", "value": "77137" }, { "name": "ICSD", "value": "77438" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21727" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilead copper) pentagermanium tetradecaoxide", "Trilead germanium phyllo-cuprotetragermanate" ], "chemicalFormula": "CuGe5Pb3O14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.431792962009977, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 656.975782003865, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8960431574999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005633622047092501, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6941999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0432864847826087, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cu2Ge10Pb6O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -282.37459394, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21727.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2173", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2173" }, { "name": "ICSD", "value": "654026" }, { "name": "ICSD", "value": "79698" }, { "name": "ICSD", "value": "16611" }, { "name": "ICSD", "value": "29045" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2173" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Phosphorus(V) oxide - o'", "Phosphorus(V) oxide - III", "Phosphorus(V) oxide" ], "chemicalFormula": "P2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6770803180036524, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 352.1813001121874, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.452793936777211, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005117837857142149, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8374, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 66.0, 7.0, 27.0, 0.0, 0.0, 0.0 ], [ 7.0, 40.0, 16.0, 0.0, 0.0, 0.0 ], [ 27.0, 16.0, 226.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 30.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 45.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 16.1, -2.1, -1.8, 0.0, 0.0, 0.0 ], [ -2.1, 25.9, -1.6, 0.0, 0.0, 0.0 ], [ -1.8, -1.6, 4.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 33.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 56.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "P8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -196.58444006, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2173.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21730", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21730" }, { "name": "ICSD", "value": "50459" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21730" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetracopper oxide bis(phosphate(V))" ], "chemicalFormula": "Cu4P2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.307639066457886, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 709.490582365942, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7516874926626977, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004388580166657441, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05810000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13614319, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu16P8O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -366.32026369, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21730.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21733", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21733" }, { "name": "ICSD", "value": "41555" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21733" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium diindium selenide" ], "chemicalFormula": "Sr(InSe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.903730295268047, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1715.0707488849791, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0073188031250002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7062, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr8In16Se32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -225.09049134, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21733.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21739", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21739" }, { "name": "ICSD", "value": "623585" }, { "name": "ICSD", "value": "623587" }, { "name": "ICSD", "value": "402108" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21739" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium cobalt germanide (1/1/2)" ], "chemicalFormula": "ScCoGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.68934252916293, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 742.2343794425287, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5882416249999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc12Co12Ge24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -300.46825818, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21739.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21741", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21741" }, { "name": "ICSD", "value": "71244" }, { "name": "ICSD", "value": "300198" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21741" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrapotassium phyllo-hexaarsenidotetraindate", "Dipotassium phyllo-triarsenidodiindate" ], "chemicalFormula": "K2In2As3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.117578415556671, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1718.2889993439803, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4298759821428578, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7807999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7857142857142855e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K16In16As24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -196.99401664, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21741.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21742", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21742" }, { "name": "ICSD", "value": "67143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21742" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentabarium aluminium iridium(IV) iridium(V) undecaoxide" ], "chemicalFormula": "Ba5AlIr2O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.744923266928155, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1254.632240211055, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5598660613815793, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1517743394736842, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba20Al4Ir8O44", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -505.27268201, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21742.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21748", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21748" }, { "name": "ICSD", "value": "86035" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21748" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium rhodium silicide (1/5/3)" ], "chemicalFormula": "TbSi3Rh5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.147838739912777, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 825.2479534806107, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9810417499999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.407407407407407e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb6Si18Rh30", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -398.8702241, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21748.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2175", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2175" }, { "name": "ICSD", "value": "30268" }, { "name": "ICSD", "value": "28495" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2175" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium fluoride - I, HT", "Thallium fluoride" ], "chemicalFormula": "TlF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.09050629478143, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 45.84805930404276, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9431466730950002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03467680999999967, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2093, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tl1F1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.6735518, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2175.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21750", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21750" }, { "name": "ICSD", "value": "90201" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21750" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium rhodium germanide (3/4/13)" ], "chemicalFormula": "Lu3Ge13Rh4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.606896366404694, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 725.7466275488673, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5069045402500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024092523892856654, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06299999999999972, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7499999999999998e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu6Ge26Rh8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -226.41819724, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21750.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21751", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21751" }, { "name": "ICSD", "value": "72528" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21751" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium catena-hexakis(diselenido)triniobate(III)" ], "chemicalFormula": "Nb3InSe12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.326571345791383, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1672.278418284543, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4847246394140621, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1051716397916671, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mnc", "name": "Space Group" }, { "scalars": 128, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb12In4Se48", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -330.79686187, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21751.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21756", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21756" }, { "name": "ICSD", "value": "417837" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21756" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium rhodium indide (1/2/8)" ], "chemicalFormula": "Sr(In4Rh)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.797342771400133, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1032.4192319264139, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36280061863636415, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2727272727272727e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4In32Rh8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -168.58307174, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21756.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21757", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21757" }, { "name": "ICSD", "value": "245326" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21757" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trieuropium pentaaluminium oxide", "Garnet, (Eu,Al-containg)" ], "chemicalFormula": "Eu3Al5O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.618896929603591, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 925.3470337529925, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.358825804000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001863209250000608, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8999998612500001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu12Al20O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -670.60032248, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21757.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2176", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2176" }, { "name": "ICSD", "value": "41984" }, { "name": "ICSD", "value": "43713" }, { "name": "ICSD", "value": "31843" }, { "name": "ICSD", "value": "162756" }, { "name": "ICSD", "value": "653196" }, { "name": "ICSD", "value": "52513" }, { "name": "ICSD", "value": "653193" }, { "name": "ICSD", "value": "653194" }, { "name": "ICSD", "value": "653195" }, { "name": "ICSD", "value": "67792" }, { "name": "ICSD", "value": "653198" }, { "name": "ICSD", "value": "653199" }, { "name": "ICSD", "value": "77072" }, { "name": "ICSD", "value": "77073" }, { "name": "ICSD", "value": "77074" }, { "name": "ICSD", "value": "77075" }, { "name": "ICSD", "value": "653205" }, { "name": "ICSD", "value": "603959" }, { "name": "ICSD", "value": "104196" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2176" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Zinc telluride", "Zinc telluride (1/1)" ], "chemicalFormula": "ZnTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.418811762661854, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 59.14561543024554, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4684326050000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0787, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 66.0, 36.0, 36.0, 0.0, 0.0, 0.0 ], [ 36.0, 66.0, 36.0, 0.0, 0.0, 0.0 ], [ 36.0, 36.0, 66.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 30.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 30.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 30.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 24.8, -8.8, -8.8, 0.0, 0.0, 0.0 ], [ -8.8, 24.8, -8.8, 0.0, 0.0, 0.0 ], [ -8.8, -8.8, 24.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 33.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 33.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 33.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.59, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.11931, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.11931, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.11931 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.068884, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Zn1Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.35144786, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2176.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21760", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21760" }, { "name": "ICSD", "value": "83663" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21760" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium indium antimonide (2/2/3)" ], "chemicalFormula": "Rb2In2Sb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.675409467485242, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2176.0256907622615, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3628158237499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7399999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb16In16Sb24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.29240341, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21760.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21763", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21763" }, { "name": "ICSD", "value": "93330" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21763" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium copper phosphide (1/4/2)" ], "chemicalFormula": "Nd(Cu2P)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.343774737486379, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 624.5846438325715, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5330789880272109, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11079999999999934, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd6Cu24P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -214.22355633, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21763.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21765", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21765" }, { "name": "ICSD", "value": "108785" }, { "name": "ICSD", "value": "23907" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21765" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palladium selenide (17/15)", "Palladseite" ], "chemicalFormula": "Pd17Se15", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.918969906130757, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1255.438457398846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3257047201220704, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5625e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pd34Se30", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -301.40315433, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21765.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21766", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21766" }, { "name": "ICSD", "value": "41554" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21766" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium diindium selenide" ], "chemicalFormula": "Ba(InSe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.901912501948993, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1850.4140274633746, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0460388393749998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.687, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.571428571428571e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8In16Se32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -229.20154241, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21766.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21767", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21767" }, { "name": "ICSD", "value": "15371" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21767" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead disilicate" ], "chemicalFormula": "Si2Pb3O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.515768289742608, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1207.62904842225, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4342429986458334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6294, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Si12Pb18O42", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -484.76846703, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21767.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21770", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21770" }, { "name": "ICSD", "value": "66929" }, { "name": "ICSD", "value": "81295" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21770" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetracopper bis(arsenate(V)) oxide", "Tetracopper diarsenate(V) oxide" ], "chemicalFormula": "Cu4As2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.763867600886596, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 764.0947269710997, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2584090692500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005953768833333761, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12654505166666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu16As8O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -330.74667127, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21770.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21774", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21774" }, { "name": "ICSD", "value": "410772" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21774" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium platinum stannide (2/3/5)" ], "chemicalFormula": "Ca2Sn5Pt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.22719104225038, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 906.2557605372665, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7329630350000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca8Sn20Pt12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -198.15754964, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21774.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21779", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21779" }, { "name": "ICSD", "value": "408580" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21779" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium copper germanium (1/1/1)" ], "chemicalFormula": "CaCuGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.019626617862813, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 699.7171415010854, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.47784037472222235, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca12Cu12Ge12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -145.84535747, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21779.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2178", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2178" }, { "name": "ICSD", "value": "107552" }, { "name": "ICSD", "value": "104035" }, { "name": "ICSD", "value": "260580" }, { "name": "ICSD", "value": "635663" }, { "name": "ICSD", "value": "635670" }, { "name": "ICSD", "value": "635675" }, { "name": "ICSD", "value": "107581" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2178" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium gallide (1/2)", "Ytterbium gallium (1/2)", "Gallium ytterbium (2/1)" ], "chemicalFormula": "YbGa2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.385479962164652, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.76039716482894, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6138886933333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.333333333333333e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb2Ga4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.86393766, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2178.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21780", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21780" }, { "name": "ICSD", "value": "86033" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21780" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium rhodium silicide (1/5/3)" ], "chemicalFormula": "SmSi3Rh5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.94738398294864, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 834.198759193298, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9702854670370363, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7037037037037036e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm6Si18Rh30", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -398.83817672, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21780.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21781", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21781" }, { "name": "ICSD", "value": "300176" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21781" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium phyllo-tetrathiodiindate(III)" ], "chemicalFormula": "Sr(InS2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.931235908158645, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1505.4739531512876, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4393521632142858, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2643000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr8In16S32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -248.48177149, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21781.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21787", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21787" }, { "name": "ICSD", "value": "92489" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21787" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraeuropium diaurate" ], "chemicalFormula": "Eu4Au2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.595074571721886, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 885.4459498269171, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.320896680583333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0013999999999998458, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5999831316666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu16Au8O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -482.82936583, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21787.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2179", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2179" }, { "name": "ICSD", "value": "105896" }, { "name": "ICSD", "value": "650178" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2179" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhenium titanium (1/1)" ], "chemicalFormula": "TiRe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.813422259981348, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 30.33451793812341, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3993714008333349, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ti1Re1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.14034012, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2179.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21793", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21793" }, { "name": "ICSD", "value": "86037" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21793" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium rhodium silicide (1/5/3)" ], "chemicalFormula": "HoSi3Rh5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.256271715273384, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 822.0441611231979, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9790463433333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4814814814814814e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho6Si18Rh30", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -398.48401752, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21793.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21794", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21794" }, { "name": "ICSD", "value": "16167" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21794" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disamarium disilicate" ], "chemicalFormula": "Sm2Si2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.538979705411833, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1124.5461400516213, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.640187134659092, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014207101136360478, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7966, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_1", "name": "Space Group" }, { "scalars": 76, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm16Si16O56", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -719.69331402, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21794.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21795", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21795" }, { "name": "ICSD", "value": "20696" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21795" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium gallium cobalt (1/8/2)" ], "chemicalFormula": "Yb(Ga4Co)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.93586508904896, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 710.3363823149664, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37428761431818197, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Ga32Co8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -176.45033795, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21795.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21799", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21799" }, { "name": "ICSD", "value": "200788" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21799" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tantalum phosphide (5/3)" ], "chemicalFormula": "Ta5P3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.148492254806035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1007.9661557842998, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7618835788169651, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ta40P24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -652.62230101, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21799.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-218", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-218" }, { "name": "ICSD", "value": "647461" }, { "name": "ICSD", "value": "96206" }, { "name": "ICSD", "value": "165779" }, { "name": "ICSD", "value": "41271" }, { "name": "ICSD", "value": "40475" }, { "name": "ICSD", "value": "27741" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-218" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium oxide - type C", "Samarium oxide - C", "Samarium oxide" ], "chemicalFormula": "Sm2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.961764199272375, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 665.4177038878554, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.8786998605000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7823, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia3", "name": "Space Group" }, { "scalars": 206, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm16O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -332.23536335, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-218.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2180", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2180" }, { "name": "ICSD", "value": "66780" }, { "name": "ICSD", "value": "42879" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2180" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium antimonide (1/2) - alpha", "Hafnium antimonide (1/2)" ], "chemicalFormula": "HfSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.507865634642608, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 589.6288878950286, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.41661639000000034, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Hf8Sb16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.6206634, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2180.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21801", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21801" }, { "name": "ICSD", "value": "65245" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21801" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium trioxoplumbate(II)" ], "chemicalFormula": "Rb4PbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.659621095141741, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1702.2104707558128, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4289160707812494, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1723, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb32Pb8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -253.54109418, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21801.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21806", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21806" }, { "name": "ICSD", "value": "76357" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21806" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium nickel germanide (1/5/3)" ], "chemicalFormula": "YNi5Ge3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.903090013955891, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 504.51640543775716, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5359690913888886, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01529999999999987, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y4Ni20Ge12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -216.18350563, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21806.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21810", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21810" }, { "name": "ICSD", "value": "158315" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21810" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium rhodium germanide (5/4/10)" ], "chemicalFormula": "Tm5(Ge5Rh2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.112296340551158, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 722.6145539779628, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7839138721052636, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm10Ge20Rh8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -225.83727565, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21810.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21813", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21813" }, { "name": "ICSD", "value": "80528" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21813" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium niobium germanide (2/3/4)" ], "chemicalFormula": "U2Nb3Ge4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.137813267436309, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 684.8903848783485, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4291487288888902, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5215073, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U8Nb12Ge16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -301.16026232, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21813.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21816", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21816" }, { "name": "ICSD", "value": "77448" }, { "name": "ICSD", "value": "76356" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21816" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium rhodium germanide (5/4/10)" ], "chemicalFormula": "Ho5(Ge5Rh2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.893770778172266, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 732.8940633410283, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8032700149999992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho10Ge20Rh8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -227.57548863, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21816.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21819", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21819" }, { "name": "ICSD", "value": "86805" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21819" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium chromium phosphide (2/30/19)" ], "chemicalFormula": "U2Cr30P19", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.893609188819825, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 632.1780742684895, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.48451903693744297, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007727448161764627, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30472873725490196, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6", "name": "Space Group" }, { "scalars": 174, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Cr30P19", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -439.15425248, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21819.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2182", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2182" }, { "name": "ICSD", "value": "611424" }, { "name": "ICSD", "value": "44063" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2182" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin arsenide (1/1)" ], "chemicalFormula": "SnAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.560007871324917, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 49.01408876976912, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.05620847249999983, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014690454374999717, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.245e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sn1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.78005293, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2182.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21820", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21820" }, { "name": "ICSD", "value": "410419" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21820" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium platinum stannide (2/3/5)" ], "chemicalFormula": "Yb2Sn5Pt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.362283540765025, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 891.4144421225501, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.786267658749999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb8Sn20Pt12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -196.52928411, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21820.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21826", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21826" }, { "name": "ICSD", "value": "95215" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21826" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium nickel germanide (1/5/3)" ], "chemicalFormula": "UNi5Ge3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.925899054710925, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 501.48980146277546, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3437392286111102, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003292875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Ni20Ge12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -228.56764367, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21826.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21827", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21827" }, { "name": "ICSD", "value": "655531" }, { "name": "ICSD", "value": "53295" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21827" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricopper(I) copper nonaindium selenide" ], "chemicalFormula": "In9(CuSe4)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.089899373674407, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1664.4253199664097, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31796717663793084, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15645472758171763, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0386767224137931, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43m", "name": "Space Group" }, { "scalars": 215, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In18Cu8Se32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -211.88470463, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21827.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2183", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2183" }, { "name": "ICSD", "value": "652018" }, { "name": "ICSD", "value": "652023" }, { "name": "ICSD", "value": "52444" }, { "name": "ICSD", "value": "26653" }, { "name": "ICSD", "value": "652030" }, { "name": "ICSD", "value": "652031" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2183" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium selenide (1/1)", "Thorium(II) selenide", "Thorium selenide" ], "chemicalFormula": "ThSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.820608467215601, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 52.58578271493936, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.546725174296875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th1Se1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.9948787, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2183.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21833", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21833" }, { "name": "ICSD", "value": "65652" }, { "name": "ICSD", "value": "43237" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21833" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Molybdenum phosphide (4/3)" ], "chemicalFormula": "Mo4P3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.7785831684173585, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 814.0791824703283, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5483192993622451, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014577383392856191, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016000000000000014, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mo32P24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -508.02409337, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21833.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21834", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21834" }, { "name": "ICSD", "value": "402786" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21834" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaneodymium Tridecairon Stannide" ], "chemicalFormula": "Nd6Fe13Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.425006401209797, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 764.9193820677888, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09183105599999948, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0002292017499998522, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3100547775, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd12Fe26Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -288.8802615, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21834.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21835", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21835" }, { "name": "ICSD", "value": "56387" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21835" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium phyllo-triantimonidodiindate" ], "chemicalFormula": "Cs2In2Sb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.927050228472323, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2320.691623320238, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3823445639285709, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7882999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs16In16Sb24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -177.63004726, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21835.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21836", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21836" }, { "name": "ICSD", "value": "93857" }, { "name": "ICSD", "value": "93858" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21836" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium indium selenide (2/12/19)" ], "chemicalFormula": "K2In12Se19", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.643246218183833, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2114.457115533946, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6296940473721592, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8491, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4In24Se38", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -243.87385564, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21836.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21838", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21838" }, { "name": "ICSD", "value": "39292" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21838" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium(IV) bis(selenate(VI))" ], "chemicalFormula": "Ce(SeO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.28726469791878, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1320.0797039730387, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8644983773579547, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2847, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce8Se16O64", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -538.35749507, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21838.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21839", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21839" }, { "name": "ICSD", "value": "181524" }, { "name": "ICSD", "value": "57037" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21839" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium gold germanium (8/6/40) - clathrate I", "Gold barium germanide (3/4/20)" ], "chemicalFormula": "Ba4Ge20Au3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.463464005664551, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1332.3475511437487, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3192709042592591, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Ge40Au6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -237.21020711, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21839.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2184", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2184" }, { "name": "ICSD", "value": "2114" }, { "name": "ICSD", "value": "24227" }, { "name": "ICSD", "value": "409611" }, { "name": "ICSD", "value": "36144" }, { "name": "ICSD", "value": "16850" }, { "name": "ICSD", "value": "240404" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2184" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Arsenolite", "Tetraarsenic oxide", "Diarsenic trioxide", "Arsenic oxide" ], "chemicalFormula": "As2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2953957307377744, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 398.7664872183099, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6313743887500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009669676999998877, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.009, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "As8O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.69090724, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2184.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21844", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21844" }, { "name": "ICSD", "value": "106194" }, { "name": "ICSD", "value": "653330" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21844" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium uranium (3/1)" ], "chemicalFormula": "UTl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.076858002965206, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 108.08525583247666, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2353541112499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2353541112499995, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6900918, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1Tl3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.45304681, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21844.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21845", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21845" }, { "name": "ICSD", "value": "633132" }, { "name": "ICSD", "value": "633134" }, { "name": "ICSD", "value": "633135" }, { "name": "ICSD", "value": "633140" }, { "name": "ICSD", "value": "633141" }, { "name": "ICSD", "value": "181720" }, { "name": "ICSD", "value": "103582" }, { "name": "ICSD", "value": "103583" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21845" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron palladium (1/3)" ], "chemicalFormula": "FePd3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.540229584056801, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 59.09515034699726, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1183990899999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0758864, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 235.0, 144.0, 144.0, 0.0, 0.0, 0.0 ], [ 144.0, 235.0, 144.0, 0.0, 0.0, 0.0 ], [ 144.0, 144.0, 235.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 96.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 96.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 96.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.0, -3.0, -3.0, 0.0, 0.0, 0.0 ], [ -3.0, 8.0, -3.0, 0.0, 0.0, 0.0 ], [ -3.0, -3.0, 8.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.71, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe1Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.45283756, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21845.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21847", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21847" }, { "name": "ICSD", "value": "60744" }, { "name": "ICSD", "value": "60745" }, { "name": "ICSD", "value": "41883" }, { "name": "ICSD", "value": "60743" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21847" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium manganese arsenide" ], "chemicalFormula": "KMnAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6814005602495055, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 152.42092735796317, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2520824104597696, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05381263204022968, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3612515666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Mn2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.34511903, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21847.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21848", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21848" }, { "name": "ICSD", "value": "15821" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21848" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Fluorine - beta" ], "chemicalFormula": "F2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8407841430676832, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 88.84191508161149, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.99999995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "scalars": "F8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.18575335, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21848.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21849", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21849" }, { "name": "ICSD", "value": "414147" }, { "name": "ICSD", "value": "631364" }, { "name": "ICSD", "value": "631357" }, { "name": "ICSD", "value": "631359" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21849" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium iridium silicide (1/2/2)" ], "chemicalFormula": "Eu(SiIr)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.272911328817186, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 87.28746808844933, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9543435450000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.37857184, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1Si2Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.66713794, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21849.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21850", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21850" }, { "name": "ICSD", "value": "76842" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21850" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron tin carbide (3/1/1)" ], "chemicalFormula": "Fe3SnC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.406159161002336, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.91694277663964, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06921256024999992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06921256024999867, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.92629234, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 272.0, 74.0, 74.0, 0.0, 0.0, 0.0 ], [ 74.0, 272.0, 74.0, 0.0, 0.0, 0.0 ], [ 74.0, 74.0, 272.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 41.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 41.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.2, -0.9, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, 4.2, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, -0.9, 4.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 140.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 140.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 140.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe3Sn1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.27206366, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21850.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21851", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21851" }, { "name": "ICSD", "value": "246547" }, { "name": "ICSD", "value": "246548" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21851" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iridium manganese silicide (1/1/1)" ], "chemicalFormula": "MnSiIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.781821237974702, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 169.56231327597325, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5329522354597694, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1770287333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 184.0, 110.0, 109.0, 0.0, 0.0, 0.0 ], [ 110.0, 330.0, 150.0, 0.0, 0.0, 0.0 ], [ 109.0, 150.0, 278.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 83.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 91.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 76.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.6, -1.6, -2.1, 0.0, 0.0, 0.0 ], [ -1.6, 4.3, -1.7, 0.0, 0.0, 0.0 ], [ -2.1, -1.7, 5.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 162.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 155.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 170.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn4Si4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.20051734, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21851.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21852", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21852" }, { "name": "ICSD", "value": "74694" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21852" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead phyllo-dithioniobate (0.33/1)" ], "chemicalFormula": "Nb3PbS6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.054697808484392, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 445.66807754537825, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4509263124375011, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb6Pb2S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.68796664, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21852.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21853", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21853" }, { "name": "ICSD", "value": "414473" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21853" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium iridium indide (1/1/2)" ], "chemicalFormula": "SmIn2Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.370649298087564, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 183.24444888467968, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5440872475000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm2In4Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.40826808, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21853.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21854", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21854" }, { "name": "ICSD", "value": "77228" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21854" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium neodymium carbide (1/3/1)" ], "chemicalFormula": "Nd3TlC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.451905493036097, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 197.70867741129118, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5941140852500006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.811127308000001, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00049736, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd3Tl1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.9218941, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21854.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21855", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21855" }, { "name": "ICSD", "value": "629147" }, { "name": "ICSD", "value": "409449" }, { "name": "ICSD", "value": "601475" }, { "name": "ICSD", "value": "629148" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21855" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Tricopper(I) tetraselenovanadate", "Copper tetraselenovanadate(V)", "Copper vanadium selenide (3/1/4)" ], "chemicalFormula": "VCu3Se4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.1305188127116494, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 180.41387408637925, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.48979529054687454, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8164000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43m", "name": "Space Group" }, { "scalars": 215, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 71.0, 18.0, 18.0, 0.0, 0.0, 0.0 ], [ 18.0, 71.0, 18.0, 0.0, 0.0, 0.0 ], [ 18.0, 18.0, 71.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 15.7, -3.2, -3.2, 0.0, 0.0, 0.0 ], [ -3.2, 15.7, -3.2, 0.0, 0.0, 0.0 ], [ -3.2, -3.2, 15.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 57.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 57.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 57.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.16233, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.16233, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.16233 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.093721, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "V1Cu3Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.25054866, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21855.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21858", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21858" }, { "name": "ICSD", "value": "14366" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21858" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(VI) oxide" ], "chemicalFormula": "UO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.629546144749867, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 220.15486823955808, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.5455238546874996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08458773500000127, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9038, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -152.70458988, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21858.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21859", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21859" }, { "name": "ICSD", "value": "610303" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21859" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper arsenide (1/2)" ], "chemicalFormula": "CuAs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.428220951907502, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 110.24545502466168, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0811449866666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0811449866666667, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 109.0, 82.0, 79.0, 0.0, 0.0, 0.0 ], [ 82.0, 151.0, 37.0, 0.0, 0.0, 0.0 ], [ 79.0, 37.0, 130.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 30.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 23.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 27.8, -11.8, -13.5, 0.0, 0.0, 0.0 ], [ -11.8, 12.1, 3.7, 0.0, 0.0, 0.0 ], [ -13.5, 3.7, 14.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 72.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 33.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 43.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.58, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cu2As4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.343037, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21859.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2186", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2186" }, { "name": "ICSD", "value": "44034" }, { "name": "ICSD", "value": "611123" }, { "name": "ICSD", "value": "659037" }, { "name": "ICSD", "value": "611118" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2186" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium arsenide (1/1)", "Neptunium arsenide" ], "chemicalFormula": "NpAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.508256897377295, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 49.290568565169764, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6777781743749998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.949939, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.95549742, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2186.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21861", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21861" }, { "name": "ICSD", "value": "1529" }, { "name": "ICSD", "value": "26990" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21861" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricopper tellurate", "Copper hexaoxotellurate" ], "chemicalFormula": "Cu3TeO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.076371353192138, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 452.8046780786225, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1100912774999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017031907249997147, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15511606, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia3", "name": "Space Group" }, { "scalars": 206, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu12Te4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -207.75676987, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21861.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21862", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21862" }, { "name": "ICSD", "value": "77394" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21862" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vanadium ruthenium carbide (1/3/1)" ], "chemicalFormula": "VRu3C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.47616511944214, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.1637811113596, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09830868725000101, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2992558578194444, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0129999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00045074, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V1Ru3C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.612254, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21862.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21863", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21863" }, { "name": "ICSD", "value": "159361" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21863" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead palladium sulfide (2/3/2)" ], "chemicalFormula": "Pd3(PbS)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.80139320779583, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 150.5172322730887, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6121215583035712, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00600184142857163, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19099999999999984, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.542857142857142e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pd3Pb2S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.13218677, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21863.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21865", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21865" }, { "name": "ICSD", "value": "151206" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21865" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper iron stannide (2/1/1)" ], "chemicalFormula": "FeCu2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.63820269499505, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.986204027500435, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23276439250000092, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24601660500000033, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.69122125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe1Cu2Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.73716171, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21865.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21866", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21866" }, { "name": "ICSD", "value": "106280" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21866" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold dysprosium indium (2/2/1)" ], "chemicalFormula": "Dy2InAu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.633484143068605, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.0157479996107, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8237766139999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4In2Au4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.17447216, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21866.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21868", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21868" }, { "name": "ICSD", "value": "98113" }, { "name": "ICSD", "value": "98114" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21868" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium dibarium dicopper copper(I) oxide" ], "chemicalFormula": "Ba2Lu(CuO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.806468084216971, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.62043344203406, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2598912864583336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02010822848958238, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11359999999999992, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Lu1Cu3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.19425629, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21868.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21869", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21869" }, { "name": "ICSD", "value": "410808" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21869" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium ruthenium stannide (1/4/6)" ], "chemicalFormula": "Gd(Sn3Ru2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.900492338707805, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 237.64728867658084, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3312299040909091, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017199999999999882, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6370715545454545, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Sn6Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.86801639, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21869.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2187", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2187" }, { "name": "ICSD", "value": "96138" }, { "name": "ICSD", "value": "76406" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2187" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium antimonide (1/1)", "Titanium antimonide" ], "chemicalFormula": "TiSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.3440176204754595, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 88.79932320596448, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4616051358333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.3925e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 119.0, 63.0, 77.0, 0.0, 0.0, 0.0 ], [ 63.0, 119.0, 77.0, 0.0, 0.0, 0.0 ], [ 77.0, 77.0, 139.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 91.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 91.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 14.1, -3.9, -5.6, 0.0, 0.0, -0.0 ], [ -3.9, 14.1, -5.6, 0.0, 0.0, -0.0 ], [ -5.6, -5.6, 13.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 11.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 35.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 90.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.04, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2Sb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.89135671, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2187.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21870", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21870" }, { "name": "ICSD", "value": "54480" }, { "name": "ICSD", "value": "658293" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21870" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium palladium praseodymium (1/2/2)", "Praseodymium palladium indium (2/2/1)" ], "chemicalFormula": "Pr2InPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.23696244760576, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 245.73479420304588, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8012747510000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr4In2Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.26046997, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21870.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21871", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21871" }, { "name": "ICSD", "value": "88975" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21871" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium catena-trithiochromate(III)" ], "chemicalFormula": "CeCrS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.050476224908577, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 379.1683314056629, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7600685699375007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7731588, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Cr4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.08982511, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21871.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21872", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21872" }, { "name": "ICSD", "value": "50758" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21872" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium lutetium oxide" ], "chemicalFormula": "PrLuO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.335834280657105, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 289.94099900583166, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.9347904892499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010716597375001413, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8751999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.22e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr4Lu4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.71271445, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21872.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21873", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21873" }, { "name": "ICSD", "value": "42569" }, { "name": "ICSD", "value": "611031" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21873" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Krutovite", "Nickel arsenide (1/2) - HP", "Nickel arsenide (1/2)" ], "chemicalFormula": "NiAs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.146180331465185, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 193.82838086427634, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23854745499999966, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014072408333334785, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 230.0, 54.0, 54.0, 0.0, 0.0, -0.0 ], [ 54.0, 230.0, 54.0, -0.0, 0.0, 0.0 ], [ 54.0, 54.0, 230.0, 0.0, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, 38.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 38.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, 38.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.8, -0.9, -0.9, -0.0, -0.0, 0.0 ], [ -0.9, 4.8, -0.9, 0.0, -0.0, -0.0 ], [ -0.9, -0.9, 4.8, -0.0, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 26.1, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 26.1, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, -0.0, 26.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.87, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni4As8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.23567866, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21873.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21875", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21875" }, { "name": "ICSD", "value": "20953" }, { "name": "ICSD", "value": "655259" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21875" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt gallium yttrium (4/1/4)", "Yttrium gallium cobalt (4/1/4)" ], "chemicalFormula": "Y4GaCo4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.336074893149803, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 173.25358787024217, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3100222772222231, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0009999999999994458, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.030957722222222223, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y4Ga1Co4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.13425231, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21875.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21876", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21876" }, { "name": "ICSD", "value": "246360" }, { "name": "ICSD", "value": "413452" }, { "name": "ICSD", "value": "246359" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21876" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium sodium diiridate(V/VI)", "Tribarium sodium diiridate" ], "chemicalFormula": "Ba3NaIr2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.1140073473572905, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 449.74992885003724, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.160693142750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17642382333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba6Na2Ir4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -190.67178465, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21876.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21878", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21878" }, { "name": "ICSD", "value": "42101" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21878" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium cobalt boride (1/4/1)" ], "chemicalFormula": "CeCo4B", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.6081497219231, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.1757542831998, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3094657961111113, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018411207291666898, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4073908083333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Co8B2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.83181238, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21878.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21879", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21879" }, { "name": "ICSD", "value": "66408" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21879" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium cerium(IV) platinum(IV) oxide" ], "chemicalFormula": "Ba2CePtO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.597964767760317, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 154.26395060119776, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.81422410575, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4203999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Ce1Pt1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.39041016, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21879.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21882", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21882" }, { "name": "ICSD", "value": "107208" }, { "name": "ICSD", "value": "106824" }, { "name": "ICSD", "value": "621033" }, { "name": "ICSD", "value": "621031" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21882" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium iron germanide (1/2/2)" ], "chemicalFormula": "Ce(FeGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.6527239700030485, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.16236003922448, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4093675099999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.80360988, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Fe2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.15469082, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21882.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21883", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21883" }, { "name": "ICSD", "value": "103473" }, { "name": "ICSD", "value": "103474" }, { "name": "ICSD", "value": "631850" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21883" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron gallium vanadium (2/1/1)" ], "chemicalFormula": "VGaFe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.260079286339554, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 46.71065220373646, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.29860755374999925, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V1Ga1Fe2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.22506963, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21883.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21884", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21884" }, { "name": "ICSD", "value": "602026" }, { "name": "ICSD", "value": "631255" }, { "name": "ICSD", "value": "103391" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21884" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium gallium (1/4)" ], "chemicalFormula": "EuGa4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.721196609846965, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 106.4472889095661, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.44303175300000036, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.39755172, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu1Ga4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.65005192, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21884.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21885", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21885" }, { "name": "ICSD", "value": "418203" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21885" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium platinum indide (2/2/1)" ], "chemicalFormula": "Ca2InPt2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.372584039563028, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.1030307299235, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8978575020000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4In2Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.63587376, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21885.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21887", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21887" }, { "name": "ICSD", "value": "640080" }, { "name": "ICSD", "value": "153003" }, { "name": "ICSD", "value": "153004" }, { "name": "ICSD", "value": "153005" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21887" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium palladium indide (1/1/1)", "Indium neodymium palladium (1/1/1)" ], "chemicalFormula": "NdInPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.559284059185979, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.714203892702, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7953689249999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd3In3Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.14150307, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21887.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21888", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21888" }, { "name": "ICSD", "value": "77404" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21888" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin thulium carbide (1/3/1)" ], "chemicalFormula": "Tm3SnC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.2805214845356385, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 168.55802581317005, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5122172012499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6027608413333332, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11080000000000023, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00178596, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm3Sn1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.11383692, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21888.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21889", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21889" }, { "name": "ICSD", "value": "53888" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21889" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Platinum thorium germanide (2/1/2)" ], "chemicalFormula": "Th(GePt)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.065216479790985, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 97.544535593897, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8241449599999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004100000000000215, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Th1Ge2Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.88783261, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21889.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2189", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2189" }, { "name": "ICSD", "value": "626721" }, { "name": "ICSD", "value": "53957" }, { "name": "ICSD", "value": "626704" }, { "name": "ICSD", "value": "24792" }, { "name": "ICSD", "value": "53215" }, { "name": "ICSD", "value": "626717" }, { "name": "ICSD", "value": "626719" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2189" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium(II) selenide", "Chromium selenide", "Chromium selenide (1/1)" ], "chemicalFormula": "CrSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.738456734394944, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.7896107115275, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30628801929687466, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12731487416666543, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.937250775, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr2Se2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.48126142, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2189.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21890", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21890" }, { "name": "ICSD", "value": "80513" }, { "name": "ICSD", "value": "80514" }, { "name": "ICSD", "value": "658268" }, { "name": "ICSD", "value": "624430" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21890" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt neodymium silicide (1/1/1)", "Neodymium cobalt silicide (1/1/1)" ], "chemicalFormula": "NdCoSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.690047847585509, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 114.80258249082776, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6854324933333338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09608844999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2Co2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.71699082, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21890.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21891", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21891" }, { "name": "ICSD", "value": "409892" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21891" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium dimolybdenum disilicide carbide" ], "chemicalFormula": "PrSi2Mo2C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.811045624823887, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 97.75668061543598, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4361849447916673, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Pr1Si2Mo2C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.19634429, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21891.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21892", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21892" }, { "name": "ICSD", "value": "80128" }, { "name": "ICSD", "value": "33532" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21892" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead dialuminate", "Lead dialuminium oxide" ], "chemicalFormula": "Al2PbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.239672041383069, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 206.0976167228946, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.911459205, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9425, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ama2", "name": "Space Group" }, { "scalars": 40, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Al4Pb2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -97.01860596, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21892.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21893", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21893" }, { "name": "ICSD", "value": "643784" }, { "name": "ICSD", "value": "643795" }, { "name": "ICSD", "value": "24021" }, { "name": "ICSD", "value": "643803" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21893" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese(IV) telluride", "Manganese pertelluride", "Manganese telluride (1/2)" ], "chemicalFormula": "MnTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.869943754668576, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 299.85473709613757, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.12415964045976995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0937413166666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn4Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.26663732, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21893.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21894", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21894" }, { "name": "ICSD", "value": "412252" }, { "name": "ICSD", "value": "172149" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21894" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium iridium stannide (1/1/4)", "Lithium iridium tetrastannide" ], "chemicalFormula": "LiSn4Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.703403332467174, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 257.18672774846476, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30032060749999917, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 154.0, 36.0, 25.0, 0.0, 0.0, 0.0 ], [ 36.0, 154.0, 25.0, 0.0, 0.0, 0.0 ], [ 25.0, 25.0, 142.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 35.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 35.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 55.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.0, -1.5, -1.0, 0.0, 0.0, 0.0 ], [ -1.5, 7.0, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, -1.0, 7.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 28.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li2Sn8Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.23119387, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21894.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21895", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21895" }, { "name": "ICSD", "value": "105160" }, { "name": "ICSD", "value": "644933" }, { "name": "ICSD", "value": "644934" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21895" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium lead (15/4)" ], "chemicalFormula": "Na15Pb4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.289669013735633, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1184.8521840350534, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14329082552631583, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Na30Pb8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.43164538, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21895.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21897", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21897" }, { "name": "ICSD", "value": "412908" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21897" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium platinum teraindium" ], "chemicalFormula": "YbIn4Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.518715042954238, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 288.67830476692234, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5126898258333336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb2In8Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.09175349, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21897.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21898", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21898" }, { "name": "ICSD", "value": "89026" }, { "name": "ICSD", "value": "89027" }, { "name": "ICSD", "value": "86734" }, { "name": "ICSD", "value": "86735" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21898" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium terbium trioxide", "Strontium terbium(IV) oxide" ], "chemicalFormula": "TbSrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.042045069903954, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 323.79833188651435, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.164415062083333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11807676112500065, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20306592, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4Tb4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.3295368, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21898.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21899", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21899" }, { "name": "ICSD", "value": "105438" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21899" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel uranium zinc (4/1/1)" ], "chemicalFormula": "UZnNi4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.145192159058624, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 80.18894132379577, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2828231291666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00420000000000087, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3333333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Zn1Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.37198935, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21899.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-219", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-219" }, { "name": "ICSD", "value": "644091" }, { "name": "ICSD", "value": "644084" }, { "name": "ICSD", "value": "644086" }, { "name": "ICSD", "value": "76367" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-219" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Molydenum phosphide (1/1)", "Molybdenum phosphide (1/1)", "Molybdenum(III) phosphide" ], "chemicalFormula": "MoP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.222265707259502, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 29.179934656751687, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6523081790476191, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6m2", "name": "Space Group" }, { "scalars": 187, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 342.0, 121.0, 150.0, 0.0, 0.0, 0.0 ], [ 121.0, 342.0, 150.0, 0.0, 0.0, 0.0 ], [ 150.0, 150.0, 486.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 162.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 162.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 110.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.6, -0.9, -0.8, 0.0, 0.0, -0.0 ], [ -0.9, 3.6, -0.8, 0.0, 0.0, -0.0 ], [ -0.8, -0.8, 2.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.2, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 6.2, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 9.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 219.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 134.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 215.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 223.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 137.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mo1P1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.57210586, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-219.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21900", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21900" }, { "name": "ICSD", "value": "621422" }, { "name": "ICSD", "value": "411678" }, { "name": "ICSD", "value": "621431" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21900" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium iridium silicide (1/2/2)", "Cerium iridium silicide (1/2/2) - beta" ], "chemicalFormula": "Ce(SiIr)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.20315660795949, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.1496639718362, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0504046599999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07889424, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Si4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.55234164, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21900.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21901", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21901" }, { "name": "ICSD", "value": "417836" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21901" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium iridium indide (1/1/4)" ], "chemicalFormula": "SrIn4Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.203984162446506, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 299.20078758303964, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36418959583333316, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmma", "name": "Space Group" }, { "scalars": 51, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2In8Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.24380219, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21901.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21902", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21902" }, { "name": "ICSD", "value": "78821" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21902" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium iron boride (2/1/10)" ], "chemicalFormula": "Th2FeB10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.878691620011133, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 264.73180285681696, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.610395800897436, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.846153846153846e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Th4Fe2B20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -196.01059675, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21902.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21903", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21903" }, { "name": "ICSD", "value": "280650" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21903" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium phyllo-tetrathioeuropogermanate" ], "chemicalFormula": "EuKGeS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.392376133710836, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 383.724344860727, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4588838730357148, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0163736637276779, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006799999999999917, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8591707142857142, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Eu2Ge2S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.20614859, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21903.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21904", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21904" }, { "name": "ICSD", "value": "69532" }, { "name": "ICSD", "value": "69533" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21904" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead thiosulfate" ], "chemicalFormula": "PbS2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.981053262590289, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 851.6382005473655, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6467251253125006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05052554559896549, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5394, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb8S16O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -265.6723596, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21904.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21906", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21906" }, { "name": "ICSD", "value": "42899" }, { "name": "ICSD", "value": "654854" }, { "name": "ICSD", "value": "73606" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21906" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium carbide silicide (20/3/16)", "Uranium silicide carbide (20/16/3)" ], "chemicalFormula": "U20Si16C3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.979947561978147, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 727.144346901717, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2660961322115382, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013223544423077271, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6032754282051283, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U20Si16C3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -350.74679964, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21906.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21907", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21907" }, { "name": "ICSD", "value": "16320" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21907" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium silicide arsenide (1/1/1)" ], "chemicalFormula": "NbSiAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.6013630936437995, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 98.56205576748087, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5891755383333326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 283.0, 92.0, 80.0, 0.0, 0.0, 0.0 ], [ 92.0, 283.0, 80.0, 0.0, 0.0, 0.0 ], [ 80.0, 80.0, 309.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 90.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 90.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 139.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.1, -1.1, -0.8, 0.0, 0.0, 0.0 ], [ -1.1, 4.1, -0.8, 0.0, 0.0, 0.0 ], [ -0.8, -0.8, 3.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 104.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb2Si2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.93397106, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21907.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2191", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2191" }, { "name": "ICSD", "value": "53417" }, { "name": "ICSD", "value": "631092" }, { "name": "ICSD", "value": "631095" }, { "name": "ICSD", "value": "631097" }, { "name": "ICSD", "value": "631099" }, { "name": "ICSD", "value": "631100" }, { "name": "ICSD", "value": "43645" }, { "name": "ICSD", "value": "631102" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2191" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium antimonide (1/1)", "Erbium antimonide" ], "chemicalFormula": "ErSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.217332655626828, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.40426796886071, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0900767199999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.87413892, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2191.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21910", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21910" }, { "name": "ICSD", "value": "52638" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21910" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminum neodymium nitride (1/3/1)" ], "chemicalFormula": "Nd3AlN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.626233577517485, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 170.03484961286688, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0719107845239997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.84324303, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00022850000000000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd3Al1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.64119764, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21910.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21911", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21911" }, { "name": "ICSD", "value": "43686" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21911" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ruthenium phosphide (2/1)" ], "chemicalFormula": "PRu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.597399427547789, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 161.3330685021355, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4157833010317458, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "P4Ru8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.74498458, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21911.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21915", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21915" }, { "name": "ICSD", "value": "172792" }, { "name": "ICSD", "value": "102118" }, { "name": "ICSD", "value": "172791" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21915" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Perovskite", "Cerium cobalt stannide (3/4/13)", "Cerium cobalt tin (3/4/13)" ], "chemicalFormula": "Ce3Co4Sn13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.218936274285731, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 888.6894916051045, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3482414787499991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012062940583333237, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08480940249999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce6Co8Sn26", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -210.70074021, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21915.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21916", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21916" }, { "name": "ICSD", "value": "66136" }, { "name": "ICSD", "value": "655619" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21916" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium nickel phosphide (1/4/2)", "Nickel samarium phosphide (4/1/2)" ], "chemicalFormula": "Sm(Ni2P)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.908756604788795, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 563.2204739720294, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8032492415986388, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04070000000000107, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm6Ni24P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -265.55853597, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21916.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21918", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21918" }, { "name": "ICSD", "value": "92463" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21918" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium cobalt arsenide (1/10/6) - HT" ], "chemicalFormula": "Ba(Co5As3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.843090035439976, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 996.0904984561944, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.29857810999999984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02041153705882426, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0018000000000002458, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09649042205882352, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Co40As24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -424.207019, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21918.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2192", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2192" }, { "name": "ICSD", "value": "615210" }, { "name": "ICSD", "value": "24363" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2192" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Platinum boride (1/1)" ], "chemicalFormula": "BPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.25886177134821, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 44.81286563343531, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.061833814166666556, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07920750361111395, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.5e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 333.0, 222.0, 238.0, 0.0, 0.0, 0.0 ], [ 222.0, 333.0, 238.0, 0.0, 0.0, 0.0 ], [ 238.0, 238.0, 297.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 47.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 47.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 55.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.4, -1.7, -4.6, 0.0, 0.0, -0.0 ], [ -1.7, 7.4, -4.6, 0.0, 0.0, -0.0 ], [ -4.6, -4.6, 10.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 21.3, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 21.3, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 18.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 262.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 262.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 262.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "B2Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.21940439, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2192.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21922", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21922" }, { "name": "ICSD", "value": "200372" }, { "name": "ICSD", "value": "409543" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21922" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead octaoxotritellurate(IV)", "Dilead tritellurate(IV)" ], "chemicalFormula": "Te3(PbO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.594075851462649, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1397.9117077777653, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5736425358974362, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9897, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.846153846153846e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Te18Pb12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -426.90473068, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21922.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21931", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21931" }, { "name": "ICSD", "value": "76361" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21931" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium aluminum germanide (11/2/8)" ], "chemicalFormula": "Sc11(AlGe4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.573045270461021, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 820.346843067884, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8126254088095244, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc22Al4Ge16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -262.35701833, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21931.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21934", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21934" }, { "name": "ICSD", "value": "31253" }, { "name": "ICSD", "value": "2221" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21934" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead indium sulfide (4/9/17)" ], "chemicalFormula": "In9Pb4S17", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.740643046400749, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1392.6525354141847, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9134027561354173, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01389818466666437, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In18Pb8S34", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -251.18367097, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21934.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2194", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2194" }, { "name": "ICSD", "value": "652047" }, { "name": "ICSD", "value": "43617" }, { "name": "ICSD", "value": "108739" }, { "name": "ICSD", "value": "652037" }, { "name": "ICSD", "value": "652040" }, { "name": "ICSD", "value": "56010" }, { "name": "ICSD", "value": "652045" }, { "name": "ICSD", "value": "26862" }, { "name": "ICSD", "value": "603599" }, { "name": "ICSD", "value": "173923" }, { "name": "ICSD", "value": "652052" }, { "name": "ICSD", "value": "80091" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2194" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium selenide", "Titanium selenide (1/2)" ], "chemicalFormula": "TiSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.692578727808931, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 72.820796998196, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1135780312847234, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 93.0, 20.0, 3.0, -1.0, 0.0, 0.0 ], [ 20.0, 93.0, 3.0, 1.0, 0.0, 0.0 ], [ 3.0, 3.0, 5.0, 0.0, 0.0, 0.0 ], [ -1.0, 1.0, 0.0, 2.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 2.0, -1.0 ], [ 0.0, 0.0, 0.0, 0.0, -1.0, 37.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.4, -2.4, -4.1, 4.9, 0.0, 0.0 ], [ -2.4, 11.4, -4.1, -4.9, 0.0, 0.0 ], [ -4.1, -4.1, 186.2, 0.0, 0.0, 0.0 ], [ 4.9, -4.9, -0.0, 426.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 426.0, 9.8 ], [ 0.0, 0.0, 0.0, 0.0, 9.8, 27.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 21.84, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti1Se2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.21787142, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2194.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21941", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21941" }, { "name": "ICSD", "value": "72820" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21941" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium iron phosphide (1/4/2)" ], "chemicalFormula": "Th(Fe2P)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.065104525031808, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 568.6237944056451, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6857172611224485, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08389502380952381, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Th6Fe24P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -341.19857539, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21941.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21943", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21943" }, { "name": "ICSD", "value": "46020" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21943" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium diindium sulfide" ], "chemicalFormula": "Ba(InS2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.011984312660433, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1639.7612791842123, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4707916273214283, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3251000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8In16S32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -252.18511052, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21943.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21945", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21945" }, { "name": "ICSD", "value": "42121" }, { "name": "ICSD", "value": "95588" }, { "name": "ICSD", "value": "85205" }, { "name": "ICSD", "value": "2345" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21945" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ruthenium germanide (2/3) - LT", "Ruthenium germanide (2/3)" ], "chemicalFormula": "Ge3Ru2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.924354599557132, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 625.2785869264984, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3571278045, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3814000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ge24Ru16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -273.50073958, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21945.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21946", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21946" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21946" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "K9Co2S7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1816308194224567, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2113.5679261175783, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1413888194965283, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.038885237443414766, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3106, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3902125138888889, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K36Co8S28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -275.62437541, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21946.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21947", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21947" }, { "name": "ICSD", "value": "6228" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21947" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium(IV) bis(sulfate(VI))" ], "chemicalFormula": "Ce(SO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.667398946264659, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1203.4675296434068, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5691619888068176, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0223000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce8S16O64", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -599.96659887, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21947.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21949", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21949" }, { "name": "ICSD", "value": "74874" }, { "name": "ICSD", "value": "1564" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21949" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrapotassium plumbate(II)" ], "chemicalFormula": "K4PbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.68029646516556, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1485.6706153277432, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4960950601562502, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.279, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.8125e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K32Pb8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -262.11347142, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21949.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2195", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2195" }, { "name": "ICSD", "value": "104800" }, { "name": "ICSD", "value": "161753" }, { "name": "ICSD", "value": "642419" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2195" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium magnesium (1/1)", "Magnesium lutetium (1/1)" ], "chemicalFormula": "LuMg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.386851240738122, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 51.8093970554527, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0471736625000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.85e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Lu1Mg1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.21404285, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2195.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21951", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21951" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21951" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Er3Co29(Si2B5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.387943661347363, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 962.6326986515542, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.42003100579710134, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012800000000000367, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3998142695652174, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Er6Co58Si8B20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -655.41834449, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21951.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21952", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21952" }, { "name": "ICSD", "value": "411267" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21952" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium rhodium indium (1/2/8)" ], "chemicalFormula": "Eu(In4Rh)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.304930677872985, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1020.7802845403655, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3656185940909092, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00649999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6363029363636363, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu4In32Rh8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -203.2175366, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21952.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2196", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2196" }, { "name": "ICSD", "value": "413519" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2196" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium antimony (1.5/3)" ], "chemicalFormula": "BaSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.790994619717189, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 655.2359046850281, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7166545983333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.555555555555555e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba6Sb12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.95252513, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2196.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21960", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21960" }, { "name": "ICSD", "value": "73055" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21960" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium triselenidoferrate(II) tetraselenidoferrate(III)" ], "chemicalFormula": "K9Fe2Se7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8987981436493646, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2328.684952766616, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.95790764139757, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3782000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5000014458333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K36Fe8Se28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -273.92366378, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21960.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21963", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21963" }, { "name": "ICSD", "value": "24549" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21963" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentathallium yttrium bis(hexanitrocuprate)" ], "chemicalFormula": "YTl5Cu2(NO2)12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.618038450571379, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1287.2703728278584, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9170759725809099, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1783422494897149, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04828993295454545, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pn3", "name": "Space Group" }, { "scalars": 201, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Y2Tl10Cu4N24O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -527.75624083, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21963.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21964", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21964" }, { "name": "ICSD", "value": "81777" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21964" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium heptacopper(I) sulfide - LT" ], "chemicalFormula": "TlCu7S4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.527368202061576, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 791.1374694439291, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.38617984614583395, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011290327291668234, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6768000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/n", "name": "Space Group" }, { "scalars": 85, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl4Cu28S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -198.20090827, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21964.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21965", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21965" }, { "name": "ICSD", "value": "1803" }, { "name": "ICSD", "value": "411899" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21965" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium vanadium (41/8)" ], "chemicalFormula": "V8Ga41", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.419345729298472, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 844.8852794363962, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17838678234693883, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008599999999999497, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "V8Ga41", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -205.62697393, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21965.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2197", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2197" }, { "name": "ICSD", "value": "615923" }, { "name": "ICSD", "value": "58654" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2197" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium mercury (1/1)" ], "chemicalFormula": "BaHg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.4582734216251865, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.23515146824504, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5280300950000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba1Hg1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -3.28654854, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2197.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21975", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21975" }, { "name": "ICSD", "value": "832" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21975" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver indium (9/4)" ], "chemicalFormula": "In4Ag9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.314896329478433, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1019.7486036443688, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.04924216250000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43m", "name": "Space Group" }, { "scalars": 215, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In16Ag36", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.04806053, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21975.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21981", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21981" }, { "name": "ICSD", "value": "416774" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21981" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium nickel stannide (1/1/2)" ], "chemicalFormula": "YNiSn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.25824054955392, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1057.0155876112792, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5854161968749997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06320000000000014, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y12Ni12Sn24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -271.27400229, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21981.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21985", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21985" }, { "name": "ICSD", "value": "55596" }, { "name": "ICSD", "value": "102983" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21985" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper indium (7/3)" ], "chemicalFormula": "In3Cu7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.819082254633226, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 594.448936780306, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.012074409499999916, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005799999999998917, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In12Cu28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -147.90847446, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21985.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21989", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21989" }, { "name": "ICSD", "value": "20215" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21989" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricalcium discandium tris(germanate)", "Garnet-(Ca,Sc,Ge)" ], "chemicalFormula": "Ca3Sc2(GeO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.068698123967335, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1012.2466175492267, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1245227819999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4661999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7499999999999998e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca12Sc8Ge12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -583.25853476, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21989.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2199", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2199" }, { "name": "ICSD", "value": "633537" }, { "name": "ICSD", "value": "658523" }, { "name": "ICSD", "value": "412838" }, { "name": "ICSD", "value": "600519" }, { "name": "ICSD", "value": "53545" }, { "name": "ICSD", "value": "633552" }, { "name": "ICSD", "value": "157941" }, { "name": "ICSD", "value": "633545" }, { "name": "ICSD", "value": "633528" }, { "name": "ICSD", "value": "56281" }, { "name": "ICSD", "value": "633531" }, { "name": "ICSD", "value": "633534" }, { "name": "ICSD", "value": "633535" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2199" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron silicide (3/1)", "Gupeiite", "Iron silicon (3/1)" ], "chemicalFormula": "Fe3Si", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.36573346352094, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 44.100897161734096, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31443322750000036, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.263552075, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 276.0, 180.0, 180.0, -0.0, 0.0, 0.0 ], [ 180.0, 276.0, 180.0, -0.0, 0.0, 0.0 ], [ 180.0, 180.0, 276.0, -0.0, 0.0, 0.0 ], [ -0.0, -0.0, -0.0, 143.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 143.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 143.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.4, -2.9, -2.9, -0.0, -0.0, -0.0 ], [ -2.9, 7.4, -2.9, 0.0, 0.0, -0.0 ], [ -2.9, -2.9, 7.4, 0.0, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, 7.0, -0.0, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, 7.0, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 7.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 212.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 212.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 212.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.55, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe3Si1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.06618685, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2199.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-21991", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-21991" }, { "name": "ICSD", "value": "23930" }, { "name": "ICSD", "value": "410838" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-21991" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium sulfide(17/15)", "Rhodium sulfide (17/15)", "Miassite" ], "chemicalFormula": "Rh17S15", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.364714150542412, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1005.7725599980326, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7404692442480467, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.125e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rh34S30", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -401.19713599, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-21991.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-220", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-220" }, { "name": "ICSD", "value": "15441" }, { "name": "ICSD", "value": "646915" }, { "name": "ICSD", "value": "646924" }, { "name": "ICSD", "value": "105405" }, { "name": "ICSD", "value": "646925" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-220" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel thorium (2/1)" ], "chemicalFormula": "ThNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.570571393679167, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.89141110592522, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.43321697000000015, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9333333333333336e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th1Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.26585223, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-220.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22002", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22002" }, { "name": "ICSD", "value": "55511" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22002" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium cobalt stannide (3/6/5)" ], "chemicalFormula": "Sm3Co6Sn5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.770699563870517, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 264.72391858305855, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3342795314285709, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2619196357142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm3Co6Sn5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.54247502, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22002.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22003", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22003" }, { "name": "ICSD", "value": "28897" }, { "name": "ICSD", "value": "24006" }, { "name": "ICSD", "value": "77323" }, { "name": "ICSD", "value": "34674" }, { "name": "ICSD", "value": "1144" }, { "name": "ICSD", "value": "34267" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22003" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium azide - beta", "Sodium azide" ], "chemicalFormula": "NaN3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7981371727404483, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.03514071400852, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.390119495535, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0245, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 35.0, 12.0, 19.0, -2.0, -0.0, 0.0 ], [ 12.0, 35.0, 19.0, 2.0, 0.0, 0.0 ], [ 19.0, 19.0, 87.0, 0.0, -0.0, 0.0 ], [ -2.0, 2.0, 0.0, 2.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 2.0, -2.0 ], [ 0.0, 0.0, 0.0, 0.0, -2.0, 11.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 41.3, -15.4, -5.6, 58.6, -0.0, -0.0 ], [ -15.4, 41.3, -5.6, -58.6, -0.0, -0.0 ], [ -5.6, -5.6, 14.0, -0.0, -0.0, 0.0 ], [ 58.6, -58.6, -0.0, 541.2, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, 541.2, 117.2 ], [ -0.0, -0.0, 0.0, -0.0, 117.2, 113.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 9.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na1N3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.73074278, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22003.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22004", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22004" }, { "name": "ICSD", "value": "77558" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22004" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium ytterbium carbide (1/3/1)" ], "chemicalFormula": "Yb3TlC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.760742994338034, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.0125173334068, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2075485002500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4697097410000004, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.57564196, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb3Tl1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.1403708, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22004.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22007", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22007" }, { "name": "ICSD", "value": "40878" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22007" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium pentaindium sulfide" ], "chemicalFormula": "CsIn5S8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.537911083620034, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 352.5752002149234, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0574659480357147, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0005280245535717043, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2724999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs1In5S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.98329993, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22007.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22008", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22008" }, { "name": "ICSD", "value": "411391" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22008" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium palladium indide (1/1/4)" ], "chemicalFormula": "EuIn4Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.01515262609736, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 297.3607055239376, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4883220383333331, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007500000000000284, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1698035333333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2In8Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.60099119, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22008.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22009", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22009" }, { "name": "ICSD", "value": "74334" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22009" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead selenide" ], "chemicalFormula": "PbSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.062929739915243, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 233.90993595831796, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.49643779179687497, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0730757974999996, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2735999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.82e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fmm2", "name": "Space Group" }, { "scalars": 42, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pb2Se2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.36503673, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22009.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2201", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2201" }, { "name": "ICSD", "value": "38294" }, { "name": "ICSD", "value": "600599" }, { "name": "ICSD", "value": "657561" }, { "name": "ICSD", "value": "600730" }, { "name": "ICSD", "value": "53933" }, { "name": "ICSD", "value": "600252" }, { "name": "ICSD", "value": "648512" }, { "name": "ICSD", "value": "648513" }, { "name": "ICSD", "value": "648515" }, { "name": "ICSD", "value": "648516" }, { "name": "ICSD", "value": "648517" }, { "name": "ICSD", "value": "648518" }, { "name": "ICSD", "value": "648519" }, { "name": "ICSD", "value": "648520" }, { "name": "ICSD", "value": "648521" }, { "name": "ICSD", "value": "648522" }, { "name": "ICSD", "value": "648524" }, { "name": "ICSD", "value": "648525" }, { "name": "ICSD", "value": "648527" }, { "name": "ICSD", "value": "648528" }, { "name": "ICSD", "value": "76644" }, { "name": "ICSD", "value": "603893" }, { "name": "ICSD", "value": "63096" }, { "name": "ICSD", "value": "63097" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2201" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead selenide (1/1)", "Lead selenide - rock salt type", "Lead selenide", "Clausthalite" ], "chemicalFormula": "PbSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.872521935843158, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.35928785030023, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5695135892968746, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.43100000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00054465, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 117.0, 12.0, 12.0, 0.0, 0.0, 0.0 ], [ 12.0, 117.0, 12.0, 0.0, 0.0, 0.0 ], [ 12.0, 12.0, 117.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.7, -0.8, -0.8, 0.0, 0.0, 0.0 ], [ -0.8, 8.7, -0.8, 0.0, 0.0, 0.0 ], [ -0.8, -0.8, 8.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 58.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 58.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 58.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.67, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pb1Se1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.32866996, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2201.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22010", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22010" }, { "name": "ICSD", "value": "83367" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22010" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper ditantalate" ], "chemicalFormula": "Ta2CuO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.187044093804959, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 211.52160649282885, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7588790441666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0629045072222354, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11147905555555554, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta4Cu2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.07004228, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22010.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22012", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22012" }, { "name": "ICSD", "value": "57085" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22012" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese terbium germanide (6/1/6)" ], "chemicalFormula": "Tb(MnGe)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.421775110717023, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 182.26461335695728, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1735885196109625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0627801574125888, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0008557307692307693, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb1Mn6Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.57586724, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22012.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22013", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22013" }, { "name": "ICSD", "value": "20901" }, { "name": "ICSD", "value": "181740" }, { "name": "ICSD", "value": "156365" }, { "name": "ICSD", "value": "98414" }, { "name": "ICSD", "value": "98416" }, { "name": "ICSD", "value": "8146" }, { "name": "ICSD", "value": "63571" }, { "name": "ICSD", "value": "63572" }, { "name": "ICSD", "value": "63573" }, { "name": "ICSD", "value": "63574" }, { "name": "ICSD", "value": "63575" }, { "name": "ICSD", "value": "181820" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22013" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum titanate(III)", "Lanthanum titanate", "Lanthanum titanium(III) oxide" ], "chemicalFormula": "LaTiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.217955065673008, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 250.78716775966382, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.657221369583334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01694672075000625, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.27e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4Ti4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -175.23892548, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22013.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22014", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22014" }, { "name": "ICSD", "value": "85629" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22014" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium silicon iridium boride (2/1/5/2)" ], "chemicalFormula": "Sc2SiB2Ir5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.641758363561916, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 267.9658034989206, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8522161048333331, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sc4Si2B4Ir10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -168.59668951, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22014.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22015", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22015" }, { "name": "ICSD", "value": "28670" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22015" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicobalt hexacyanoferrate(II)" ], "chemicalFormula": "FeCo2(CN)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2996826358507274, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.15110290327559, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4465599095480002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5091405693573394, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14924904666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe1Co2C6N6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -119.05044625, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22015.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22017", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22017" }, { "name": "ICSD", "value": "414479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22017" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum iridium indide (1/1/2)" ], "chemicalFormula": "LaIn2Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.794365081056357, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 190.14224138252806, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5884110781250005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2In4Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.17819589, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22017.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22018", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22018" }, { "name": "ICSD", "value": "155118" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22018" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium manganese germanide (1/6/6)" ], "chemicalFormula": "Hf(MnGe)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.909817977937845, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 175.92721321761687, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14527495486737288, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.039172184940828636, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00438346923076923, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hf1Mn6Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.53522713, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22018.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22019", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22019" }, { "name": "ICSD", "value": "67358" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22019" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Triytterbium pentaantimony oxide" ], "chemicalFormula": "Yb3Sb5O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.64611210442886, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 573.3022343359447, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.41549007025, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb6Sb10O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -248.63247146, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22019.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22023", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22023" }, { "name": "ICSD", "value": "100681" }, { "name": "ICSD", "value": "61427" }, { "name": "ICSD", "value": "61428" }, { "name": "ICSD", "value": "30711" }, { "name": "ICSD", "value": "63639" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22023" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead sulfate bis(lead oxide) - alpha", "Lead(II)oxide sulfate - alpha", "Trilead(II) dioxo orthosulfate - alpha", "Trilead dioxide sulfate(VI) - alpha" ], "chemicalFormula": "Pb3SO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.10522360707799, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 350.40190178709616, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.84224599315625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007083611583343696, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9360000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb6S2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -116.77347218, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22023.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22026", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22026" }, { "name": "ICSD", "value": "602690" }, { "name": "ICSD", "value": "102237" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22026" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium nickel stannide (1/2/2)", "Cerium nickel tin (1/2/2)" ], "chemicalFormula": "Ce(NiSn)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.04855628863774, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 102.11006083792938, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.43124923999999965, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04227792861538493, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001300000000000523, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16642854, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Ni2Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.669952, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22026.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22027", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22027" }, { "name": "ICSD", "value": "54465" }, { "name": "ICSD", "value": "240860" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22027" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese gold stannide", "Gold manganese stannide (1/1/1)" ], "chemicalFormula": "MnSnAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.46577660195182, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 65.01526679929181, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.044877397126435646, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07695740620689673, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0030999999999998806, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3587328666666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 94.0, 73.0, 73.0, 0.0, 0.0, 0.0 ], [ 73.0, 94.0, 73.0, 0.0, 0.0, 0.0 ], [ 73.0, 73.0, 94.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 32.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 32.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 32.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 34.2, -15.0, -15.0, 0.0, 0.0, 0.0 ], [ -15.0, 34.2, -15.0, 0.0, 0.0, 0.0 ], [ -15.0, -15.0, 34.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 31.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 31.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 31.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.74, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn1Sn1Au1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.57777225, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22027.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22028", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22028" }, { "name": "ICSD", "value": "412443" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22028" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium platinum magnesium" ], "chemicalFormula": "GdMgPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.48269099670768, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 197.8627329152647, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9401160144444434, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006400000000000183, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.406658777777778, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd3Mg3Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.70535466, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22028.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22029", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22029" }, { "name": "ICSD", "value": "53687" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22029" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese nickel germanide (1/2/1)" ], "chemicalFormula": "MnNi2Ge", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.342295567598871, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.76039887379731, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22378271409482675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01995577107758706, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.979302625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn1Ni2Ge1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.23149959, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22029.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2203", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2203" }, { "name": "ICSD", "value": "615714" }, { "name": "ICSD", "value": "54730" }, { "name": "ICSD", "value": "615723" }, { "name": "ICSD", "value": "615726" }, { "name": "ICSD", "value": "615728" }, { "name": "ICSD", "value": "659505" }, { "name": "ICSD", "value": "76126" }, { "name": "ICSD", "value": "615710" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2203" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium boride (1/6)", "Yttrium octahedro-hexaboride" ], "chemicalFormula": "YB6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.699194626465608, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0269552329941, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3996787585714289, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.030011104285714296, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.857142857142857e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Y1B6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.33714589, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2203.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22030", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22030" }, { "name": "ICSD", "value": "88201" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22030" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium borate - L" ], "chemicalFormula": "EuBO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.560193022738213, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 251.78773519006728, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0912374045833344, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0021999999999999797, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00012502500000000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu4B4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -180.58401051, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22030.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22031", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22031" }, { "name": "ICSD", "value": "404401" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22031" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium palladium stannide (1/1/1)" ], "chemicalFormula": "EuSnPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.595219067445557, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 291.40816957056126, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8171223666666663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3507042083333336, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu4Sn4Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.78098054, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22031.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22032", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22032" }, { "name": "ICSD", "value": "414476" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22032" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium iridium indium" ], "chemicalFormula": "TbInIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.85443209238683, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 195.81164853473618, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7007412122222232, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.111111111111111e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb3In3Ir3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.95094204, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22032.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22033", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22033" }, { "name": "ICSD", "value": "1345" }, { "name": "ICSD", "value": "41815" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22033" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium antimonide (5/3)", "Antimony titanium (3/5)" ], "chemicalFormula": "Ti5Sb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.533810034551361, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 614.6409120627904, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4926105960416667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 177.0, 87.0, 97.0, 0.0, 0.0, 0.0 ], [ 87.0, 180.0, 64.0, 0.0, 0.0, 0.0 ], [ 97.0, 64.0, 153.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 56.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 38.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 56.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.9, -3.0, -5.0, 0.0, 0.0, 0.0 ], [ -3.0, 7.5, -1.2, 0.0, 0.0, 0.0 ], [ -5.0, -1.2, 10.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti20Sb12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -223.2182641, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22033.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22035", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22035" }, { "name": "ICSD", "value": "99507" }, { "name": "ICSD", "value": "100180" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22035" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium trithiodiferro(III)ferrate(II)", "Rasvumite", "Potassium iron iron(III) sulfide" ], "chemicalFormula": "KFe2S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1957915363890064, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 256.665916920494, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0157393528645844, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012323958333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Fe4S6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.01728321, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22035.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22036", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22036" }, { "name": "ICSD", "value": "92441" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22036" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium palladium antimonide" ], "chemicalFormula": "ZrSbPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.815969567465157, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 240.64637222906578, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7514514499999988, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 167.0, 85.0, 114.0, 0.0, 0.0, 0.0 ], [ 85.0, 198.0, 112.0, 0.0, 0.0, 0.0 ], [ 114.0, 112.0, 174.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 52.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 34.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 27.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.0, -1.0, -6.5, 0.0, 0.0, 0.0 ], [ -1.0, 8.1, -4.6, 0.0, 0.0, 0.0 ], [ -6.5, -4.6, 13.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 29.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 37.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 128.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 128.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 129.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.47, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4Sb4Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.40140364, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22036.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22037", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22037" }, { "name": "ICSD", "value": "27585" }, { "name": "ICSD", "value": "280597" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22037" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead(IV) hexacopper oxide", "Hexacopper lead(IV) oxide", "Murdochite" ], "chemicalFormula": "Cu6PbO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.407525162248691, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 160.61076909179357, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7943433473333329, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25554815066668635, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3333333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu6Pb1O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.07407103, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22037.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22039", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22039" }, { "name": "ICSD", "value": "627142" }, { "name": "ICSD", "value": "98333" }, { "name": "ICSD", "value": "98334" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22039" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium copper germanide (3/4/4)" ], "chemicalFormula": "Dy3(CuGe)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.854164693545307, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 193.5904060174406, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6343845009090902, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy3Cu4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.66197577, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22039.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2204", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2204" }, { "name": "ICSD", "value": "646024" }, { "name": "ICSD", "value": "646033" }, { "name": "ICSD", "value": "646013" }, { "name": "ICSD", "value": "646006" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2204" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium telluride (3/4)" ], "chemicalFormula": "Nd3Te4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.203050034777985, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 434.84285763546467, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4287826057142854, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02439682142857169, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.857142857142857e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd6Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.74284277, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2204.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22040", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22040" }, { "name": "ICSD", "value": "412776" }, { "name": "ICSD", "value": "150762" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22040" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iridium stannide (3/7)" ], "chemicalFormula": "Sn7Ir3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.830984209631888, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 431.6153382327538, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.25949950050000015, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001414562875003078, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5000000000000003e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 186.0, 60.0, 60.0, 0.0, 0.0, 0.0 ], [ 60.0, 186.0, 60.0, 0.0, 0.0, 0.0 ], [ 60.0, 60.0, 186.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 58.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 58.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 58.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.4, -1.6, -1.6, 0.0, 0.0, 0.0 ], [ -1.6, 6.4, -1.6, 0.0, 0.0, 0.0 ], [ -1.6, -1.6, 6.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sn14Ir6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.52324197, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22040.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22041", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22041" }, { "name": "ICSD", "value": "85915" }, { "name": "ICSD", "value": "85939" }, { "name": "ICSD", "value": "57070" }, { "name": "ICSD", "value": "88189" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22041" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium ruthenium germanide (1/1/1)" ], "chemicalFormula": "HoGeRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.001276501398081, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 224.90146392864435, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7287421083333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho4Ge4Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.62423678, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22041.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22043", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22043" }, { "name": "ICSD", "value": "28650" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22043" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium trinitrocadmate" ], "chemicalFormula": "TlCd(NO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4788935830901164, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.08943290536507, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05974499594181799, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0577181392176378, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36363717272727275, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm3", "name": "Space Group" }, { "scalars": 200, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tl1Cd1N3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.88070955, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22043.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22044", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22044" }, { "name": "ICSD", "value": "99102" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22044" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium ruthenium germanide (2/1/2)" ], "chemicalFormula": "Sm2Ge2Ru", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.261042590862475, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 219.93132646871575, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7634864260000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm4Ge4Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.53197861, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22044.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22046", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22046" }, { "name": "ICSD", "value": "28856" }, { "name": "ICSD", "value": "612521" }, { "name": "ICSD", "value": "654484" }, { "name": "ICSD", "value": "26636" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22046" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Boron" ], "chemicalFormula": "B", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.318186362280797, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 387.20110184041573, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09398793173333388, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09398793173333342, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/nnm", "name": "Space Group" }, { "scalars": 134, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "scalars": "B50", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -329.22693308, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22046.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22048", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22048" }, { "name": "ICSD", "value": "59657" }, { "name": "ICSD", "value": "82204" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22048" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead diplatinum tetraoxide" ], "chemicalFormula": "Pt2PbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.24226684402115, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 195.37399975425302, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1382274028571422, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8271428571428574e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pt4Pb2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.42074665, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22048.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2205", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2205" }, { "name": "ICSD", "value": "642499" }, { "name": "ICSD", "value": "104813" }, { "name": "ICSD", "value": "104814" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2205" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium palladium (1/1)" ], "chemicalFormula": "LuPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.472577506524393, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 40.72790661886591, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9775014049999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Lu1Pd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.65384065, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2205.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22050", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22050" }, { "name": "ICSD", "value": "404531" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22050" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium indium (2/5)" ], "chemicalFormula": "Hf2In5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.280932422172912, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 333.1729836717187, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15258822857142867, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 168.0, 39.0, 39.0, 0.0, 0.0, 0.0 ], [ 39.0, 127.0, 37.0, 0.0, 0.0, 0.0 ], [ 39.0, 37.0, 127.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 35.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 46.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 46.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.7, -1.6, -1.6, 0.0, 0.0, 0.0 ], [ -1.6, 9.0, -2.1, 0.0, 0.0, 0.0 ], [ -1.6, -2.1, 9.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 28.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 21.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf4In10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.16816048, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22050.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22051", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22051" }, { "name": "ICSD", "value": "90194" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22051" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium ruthenium germanide (1/1/1)" ], "chemicalFormula": "LuGeRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.60879615662771, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 218.30628878500957, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7384558349999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu4Ge4Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.52428642, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22051.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22052", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22052" }, { "name": "ICSD", "value": "81811" }, { "name": "ICSD", "value": "15637" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22052" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc tetrathiodiindate - II", "Zinc diindium sulfide - HP" ], "chemicalFormula": "Zn(InS2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.52361074146165, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 310.7758240607512, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9983441958928577, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010982961607142627, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1222000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zn2In4S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.12275283, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22052.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22053", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22053" }, { "name": "ICSD", "value": "627304" }, { "name": "ICSD", "value": "627306" }, { "name": "ICSD", "value": "627307" }, { "name": "ICSD", "value": "47165" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22053" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper iron germanium sulfide (2/1/1/4)", "Briartite", "Dicopper(I) iron germanium sulfide" ], "chemicalFormula": "FeCu2GeS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.259441458809751, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.63846409993485, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6613113089062503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.041355866249999096, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4955065125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe1Cu2Ge1S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.42956467, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22053.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22056", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22056" }, { "name": "ICSD", "value": "59457" }, { "name": "ICSD", "value": "413459" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22056" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium nickel yttrium (2/1/1)", "Yttrium nickel indium (1/1/2)" ], "chemicalFormula": "YIn2Ni", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.452621431024184, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 168.10563123211793, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45795911999999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y2In4Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.04066614, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22056.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2206", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2206" }, { "name": "ICSD", "value": "624042" }, { "name": "ICSD", "value": "624044" }, { "name": "ICSD", "value": "624045" }, { "name": "ICSD", "value": "624047" }, { "name": "ICSD", "value": "624048" }, { "name": "ICSD", "value": "624049" }, { "name": "ICSD", "value": "603221" }, { "name": "ICSD", "value": "624055" }, { "name": "ICSD", "value": "102520" }, { "name": "ICSD", "value": "603225" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2206" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt lutetium (2/1)" ], "chemicalFormula": "LuCo2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.986772194854044, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 88.51757965658486, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2857417550000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6405422666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Lu2Co4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.20693377, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2206.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22060", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22060" }, { "name": "ICSD", "value": "640048" }, { "name": "ICSD", "value": "640050" }, { "name": "ICSD", "value": "51996" }, { "name": "ICSD", "value": "51997" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22060" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium niobium (1/3)" ], "chemicalFormula": "Nb3In", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.583207167456232, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 152.27029362794607, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.036809893750001876, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.036809893750001876, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 229.0, 114.0, 114.0, 0.0, 0.0, 0.0 ], [ 114.0, 229.0, 114.0, 0.0, 0.0, 0.0 ], [ 114.0, 114.0, 229.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.5, -2.2, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, 6.5, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, -2.2, 6.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 184.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 184.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 184.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 10.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb6In2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.84477745, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22060.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22061", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22061" }, { "name": "ICSD", "value": "53100" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22061" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium molybdenum telluride (1/3/3)" ], "chemicalFormula": "In(TeMo)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.080323023017104, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 368.41549878232075, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.232581715, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0714285714285714e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In2Te6Mo6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.72760859, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22061.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22062", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22062" }, { "name": "ICSD", "value": "94392" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22062" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium rhodium arsenide (4/7/6)" ], "chemicalFormula": "Yb4As6Rh7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.613056050480344, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 291.33645552599705, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9603712241176467, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1176470588235293e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4As6Rh7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.83406928, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22062.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22063", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22063" }, { "name": "ICSD", "value": "66866" }, { "name": "ICSD", "value": "626654" }, { "name": "ICSD", "value": "653975" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22063" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium uranium sulfide (1/1/3)", "Uranium(III) trithiochromate(III)" ], "chemicalFormula": "UCrS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.70447436222167, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 382.6300610755053, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4749686209375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022010745093750117, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.186871865, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Cr4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -154.80396907, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22063.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22064", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22064" }, { "name": "ICSD", "value": "610153" }, { "name": "ICSD", "value": "610130" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22064" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium arsenide (2/1)" ], "chemicalFormula": "Cr2As", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.876388964259223, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 129.6145389454485, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0190652461111098, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10937357722222352, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3521939444444444, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr6As3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.97713044, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22064.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22065", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22065" }, { "name": "ICSD", "value": "92072" }, { "name": "ICSD", "value": "151753" }, { "name": "ICSD", "value": "151754" }, { "name": "ICSD", "value": "411707" }, { "name": "ICSD", "value": "92071" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22065" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium platinum germanide (1/1/1)" ], "chemicalFormula": "UGePt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.23743162908489, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 117.97386120518841, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6264873233333326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6955729333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imm2", "name": "Space Group" }, { "scalars": 44, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Ge2Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.7027794, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22065.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22066", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22066" }, { "name": "ICSD", "value": "53248" }, { "name": "ICSD", "value": "627141" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22066" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper dysprosium germanide (2/1/2)" ], "chemicalFormula": "Dy(CuGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.523063065885228, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.72562928033554, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5002675039999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy1Cu2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.54362531, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22066.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22067", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22067" }, { "name": "ICSD", "value": "86844" }, { "name": "ICSD", "value": "77132" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22067" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium copper digermanate", "Dibarium cuprodigermanate" ], "chemicalFormula": "Ba2CuGe2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.845678464803169, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 408.1206582714428, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3954827073958325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021987241666671764, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1876, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08394556666666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-42_1m", "name": "Space Group" }, { "scalars": 113, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Cu2Ge4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.15271696, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22067.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22068", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22068" }, { "name": "ICSD", "value": "645180" }, { "name": "ICSD", "value": "105188" }, { "name": "ICSD", "value": "105189" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22068" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium lead (3/1)" ], "chemicalFormula": "Nb3Pb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.32250163186928, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 156.33567776588094, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1318137362500007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1318137362500007, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.625e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb6Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.04190807, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22068.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2207", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2207" }, { "name": "ICSD", "value": "51589" }, { "name": "ICSD", "value": "645383" }, { "name": "ICSD", "value": "16304" }, { "name": "ICSD", "value": "18129" }, { "name": "ICSD", "value": "84179" }, { "name": "ICSD", "value": "645369" }, { "name": "ICSD", "value": "645370" }, { "name": "ICSD", "value": "645374" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2207" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium(IV) selenide - 2H", "Niobium(IV) selenide", "Niobium selenide (1/2)" ], "chemicalFormula": "NbSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.742426264846923, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 145.0630612196947, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8380840940624997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20612991666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 128.0, 44.0, 1.0, 0.0, 0.0, 0.0 ], [ 44.0, 128.0, 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 1.0, 6.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 2.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 2.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 42.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.9, -3.1, -0.7, 0.0, 0.0, -0.0 ], [ -3.1, 8.9, -0.7, 0.0, 0.0, -0.0 ], [ -0.7, -0.7, 157.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 432.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 432.8, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 23.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 27.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb2Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.21854595, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2207.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22070", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22070" }, { "name": "ICSD", "value": "64720" }, { "name": "ICSD", "value": "16965" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22070" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium fluoride", "Fluocerite-(Ce)" ], "chemicalFormula": "CeF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.18962409602885, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 317.28340548129785, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.166968837559167, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1449205662500006, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0026999999999999247, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25000964166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_322", "name": "Space Group" }, { "scalars": 182, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "622", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce6F18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -161.21896987, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22070.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22071", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22071" }, { "name": "ICSD", "value": "31103" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22071" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diantimony(IV) oxide" ], "chemicalFormula": "SbO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.0044391636152294, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 291.6121800843501, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.396128266666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4594706041666674, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sb8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.23352174, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22071.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22072", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22072" }, { "name": "ICSD", "value": "9844" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22072" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Ytterbium fluoride" ], "chemicalFormula": "YbF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.932252422057095, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 192.62242219071095, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4377103515174996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25002865625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 133.0, 64.0, 60.0, 0.0, 0.0, 0.0 ], [ 64.0, 137.0, 61.0, 0.0, 0.0, 0.0 ], [ 60.0, 61.0, 112.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, -37.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -25.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 37.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.0, -3.3, -4.1, 0.0, 0.0, 0.0 ], [ -3.3, 10.6, -4.0, 0.0, 0.0, 0.0 ], [ -4.1, -4.0, 13.3, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, -0.0, -27.1, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, -39.8, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 26.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 229.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -4.81, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Yb4F12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.16454243, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22072.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22074", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22074" }, { "name": "ICSD", "value": "16368" }, { "name": "ICSD", "value": "415427" }, { "name": "ICSD", "value": "99596" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22074" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium tantalate", "Cerium tantalum oxide (1.01/1.09/4.11)" ], "chemicalFormula": "CeTaO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.843450808804856, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 326.0858467041463, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6443876512499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666667083333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Ta4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -226.37206033, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22074.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22075", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22075" }, { "name": "ICSD", "value": "59500" }, { "name": "ICSD", "value": "409596" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22075" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium platinum (7/3)", "triplatinum-heptaindium, Pt3In7." ], "chemicalFormula": "In7Pt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.403835590447216, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 443.3849438240871, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.44059083299999957, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004051866000000182, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In14Pt6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.2427537, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22075.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22077", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22077" }, { "name": "ICSD", "value": "107680" }, { "name": "ICSD", "value": "636169" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22077" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium palladium (3/2)" ], "chemicalFormula": "Gd3Pd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.173424121462341, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 247.8438421412863, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6919967389999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00892809700000008, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018299999999999983, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4129211, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd6Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.20890826, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22077.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22079", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22079" }, { "name": "ICSD", "value": "657339" }, { "name": "ICSD", "value": "42572" }, { "name": "ICSD", "value": "611269" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22079" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium(III) arsenide", "Cherepanovite", "Rhodium arsenide (1/1)" ], "chemicalFormula": "AsRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.19648783273106, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.43547498974633, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4847089725, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003215686666666606, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.68625e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "As4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.90695968, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22079.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22083", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22083" }, { "name": "ICSD", "value": "73822" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22083" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium oxide (7/12)" ], "chemicalFormula": "Tb7O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.748097566860089, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 279.56844925088114, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.630839886403509, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05631058249999832, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014100000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16161064210526316, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb7O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -152.17128141, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22083.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22084", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22084" }, { "name": "ICSD", "value": "89433" }, { "name": "ICSD", "value": "89434" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22084" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium manganese germanide (1/6/6)" ], "chemicalFormula": "Zr(MnGe)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.676511218914342, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 185.3147630592572, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30697849602121824, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9272630846153846, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr1Mn6Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.2322282, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22084.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22085", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22085" }, { "name": "ICSD", "value": "107274" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22085" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium copper lead (1/1/1)" ], "chemicalFormula": "DyCuPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.595833189829571, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 135.79335055181963, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3961933066666668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy2Cu2Pb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.17341264, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22085.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22087", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22087" }, { "name": "ICSD", "value": "77392" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22087" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tantalum ruthenium carbide (1/3/1)" ], "chemicalFormula": "TaRu3C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.351237405272897, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 66.70645308101405, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07891074274999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15274178499999813, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0597000000000012, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta1Ru3C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.27403445, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22087.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22089", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22089" }, { "name": "ICSD", "value": "159808" }, { "name": "ICSD", "value": "159809" }, { "name": "ICSD", "value": "159794" }, { "name": "ICSD", "value": "159795" }, { "name": "ICSD", "value": "159796" }, { "name": "ICSD", "value": "159797" }, { "name": "ICSD", "value": "159798" }, { "name": "ICSD", "value": "159799" }, { "name": "ICSD", "value": "159800" }, { "name": "ICSD", "value": "159801" }, { "name": "ICSD", "value": "159802" }, { "name": "ICSD", "value": "159803" }, { "name": "ICSD", "value": "159804" }, { "name": "ICSD", "value": "159805" }, { "name": "ICSD", "value": "159806" }, { "name": "ICSD", "value": "159807" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22089" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dimercury diosmate(V)" ], "chemicalFormula": "Hg2Os2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.551514874754517, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 281.270897063204, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2083589935227275, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.035949468181811106, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.0549999999999995e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg4Os4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -131.93368734, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22089.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2209", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2209" }, { "name": "ICSD", "value": "621122" }, { "name": "ICSD", "value": "621092" }, { "name": "ICSD", "value": "102166" }, { "name": "ICSD", "value": "656998" }, { "name": "ICSD", "value": "621101" }, { "name": "ICSD", "value": "102165" }, { "name": "ICSD", "value": "621110" }, { "name": "ICSD", "value": "621112" }, { "name": "ICSD", "value": "621118" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2209" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cerium gallium (1/2)" ], "chemicalFormula": "CeGa2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.996407818018725, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 66.35170417553833, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5923617499999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0015808333333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 161.0, 35.0, 35.0, -0.0, -0.0, 0.0 ], [ 35.0, 161.0, 35.0, 0.0, 0.0, 0.0 ], [ 35.0, 35.0, 75.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 63.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 63.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 63.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.0, -0.9, -2.9, 0.0, 0.0, -0.0 ], [ -0.9, 7.0, -2.9, -0.0, 0.0, -0.0 ], [ -2.9, -2.9, 16.1, -0.0, -0.0, 0.0 ], [ -0.0, -0.0, -0.0, 15.8, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, 15.8, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 15.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.68, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ce1Ga2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.77904676, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2209.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22094", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22094" }, { "name": "ICSD", "value": "172017" }, { "name": "ICSD", "value": "51158" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22094" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dithallium diruthenate(VI)", "Dithallium diruthenium oxide" ], "chemicalFormula": "Tl2Ru2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.577933258829217, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 279.88270252598153, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3218840153409095, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1971852, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl4Ru4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.8810421, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22094.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22095", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22095" }, { "name": "ICSD", "value": "103925" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22095" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gallium platinum (2/1)" ], "chemicalFormula": "Ga2Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.27793520053174, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.047829102229656, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.587220543333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 130.0, 105.0, 105.0, 0.0, 0.0, 0.0 ], [ 105.0, 130.0, 105.0, 0.0, 0.0, 0.0 ], [ 105.0, 105.0, 130.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 32.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 32.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 32.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 27.6, -12.3, -12.3, 0.0, 0.0, 0.0 ], [ -12.3, 27.6, -12.3, 0.0, 0.0, 0.0 ], [ -12.3, -12.3, 27.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 31.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 31.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 31.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.14, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ga2Pt1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.87816381, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22095.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22098", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22098" }, { "name": "ICSD", "value": "64850" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22098" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium phosphate(V) - heat treated", "Monazite" ], "chemicalFormula": "CePO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.954572312837345, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 315.1607765818733, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.366306949265873, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04016582347222375, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11569999999999947, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1666691916666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -193.90510945, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22098.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2210", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2210" }, { "name": "ICSD", "value": "181273" }, { "name": "ICSD", "value": "629474" }, { "name": "ICSD", "value": "103163" }, { "name": "ICSD", "value": "167594" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2210" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper zirconium(1/1)", "Copper zirconium (1/1)", "Zirconium copper (1/1) - B2" ], "chemicalFormula": "ZrCu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.327659684607996, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 35.07280903656196, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11124979499999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018105937222222757, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26548745, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 141.0, 105.0, 105.0, 0.0, 0.0, 0.0 ], [ 105.0, 141.0, 105.0, 0.0, 0.0, 0.0 ], [ 105.0, 105.0, 141.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 43.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 43.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 43.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 19.3, -8.2, -8.2, 0.0, 0.0, 0.0 ], [ -8.2, 19.3, -8.2, 0.0, 0.0, 0.0 ], [ -8.2, -8.2, 19.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 23.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 23.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.96, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr1Cu1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.87024157, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2210.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22101", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22101" }, { "name": "ICSD", "value": "88061" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22101" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium manganese silicide (1/1/1)" ], "chemicalFormula": "DyMnSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.495026859987539, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.58502543649203, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5133930962931027, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04742078135057426, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8101322666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4Mn4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.89626643, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22101.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22102", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22102" }, { "name": "ICSD", "value": "39572" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22102" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium hexanitroiridate(III)" ], "chemicalFormula": "Na3Ir(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.142626734893818, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 283.862400798656, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.206877297012728, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01425203116893936, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6252999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na3Ir1N6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.87008938, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22102.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22108", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22108" }, { "name": "ICSD", "value": "95023" }, { "name": "ICSD", "value": "85908" }, { "name": "ICSD", "value": "95021" }, { "name": "ICSD", "value": "93646" }, { "name": "ICSD", "value": "93647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22108" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium titanium germanide (1/1/1)", "Holmium titanium germanide" ], "chemicalFormula": "HoTiGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.589818740712183, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.89884029073829, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6940343372222225, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06981761666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho2Ti2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.36643396, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22108.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2211", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2211" }, { "name": "ICSD", "value": "649824" }, { "name": "ICSD", "value": "649827" }, { "name": "ICSD", "value": "649821" }, { "name": "ICSD", "value": "105837" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2211" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Platinum vanadium (1/3)" ], "chemicalFormula": "V3Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.349466955900626, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.64161548771376, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4334474762499987, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.875e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 377.0, 138.0, 138.0, 0.0, 0.0, 0.0 ], [ 138.0, 377.0, 138.0, 0.0, 0.0, 0.0 ], [ 138.0, 138.0, 377.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 79.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 79.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 79.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.3, -0.9, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, 3.3, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, -0.9, 3.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 218.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 94.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 218.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 218.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V6Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.04377611, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2211.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22114", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22114" }, { "name": "ICSD", "value": "53410" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22114" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium rhodium silicon (1/1/1)" ], "chemicalFormula": "ErSiRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.259621839844248, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 213.94209904217018, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0767292133333346, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03829999999999956, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Si4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.2978458, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22114.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22115", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22115" }, { "name": "ICSD", "value": "51842" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22115" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium rhodium antimonide (1/1/1)" ], "chemicalFormula": "TbSbRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.812213607289214, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 259.6631348063144, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0142551755555556, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Sb4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.57193956, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22115.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22116", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22116" }, { "name": "ICSD", "value": "150337" }, { "name": "ICSD", "value": "43274" }, { "name": "ICSD", "value": "249915" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22116" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium germanide (1/2)" ], "chemicalFormula": "EuGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.291324282747096, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 78.45490215586231, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5232122116666673, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3384893333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu1Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.1267043, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22116.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22117", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22117" }, { "name": "ICSD", "value": "614373" }, { "name": "ICSD", "value": "44311" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22117" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium rhodium boride (1/3/2)" ], "chemicalFormula": "GdB2Rh3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.009612707613783, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 80.88821269439758, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6956477613888895, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03330000000000055, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1743899666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1B2Rh3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.67835926, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22117.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22119", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22119" }, { "name": "ICSD", "value": "62121" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22119" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium dipalladium sulfide" ], "chemicalFormula": "U(PdS2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.045390462576141, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 272.991568157792, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1485195501785717, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029785281190475743, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28640933571428573, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Pd4S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.07424798, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22119.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2212", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2212" }, { "name": "ICSD", "value": "102642" }, { "name": "ICSD", "value": "624932" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2212" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt scandium (1/1)" ], "chemicalFormula": "ScCo", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.682769528577214, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 30.357012504891266, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36588715749999956, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 217.0, 73.0, 73.0, 0.0, 0.0, 0.0 ], [ 73.0, 217.0, 73.0, 0.0, 0.0, 0.0 ], [ 73.0, 73.0, 217.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 52.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 52.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 52.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.6, -1.4, -1.4, 0.0, 0.0, 0.0 ], [ -1.4, 5.6, -1.4, 0.0, 0.0, 0.0 ], [ -1.4, -1.4, 5.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 19.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc1Co1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.17233692, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2212.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22120", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22120" }, { "name": "ICSD", "value": "77389" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22120" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium rhodium carbide (1/3/1)" ], "chemicalFormula": "YRh3C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.244581648275132, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.57949215363942, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4942149457499994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 306.0, 142.0, 142.0, 0.0, 0.0, 0.0 ], [ 142.0, 306.0, 142.0, 0.0, 0.0, 0.0 ], [ 142.0, 142.0, 306.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 78.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 78.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 78.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.6, -1.5, -1.5, 0.0, 0.0, 0.0 ], [ -1.5, 4.6, -1.5, 0.0, 0.0, 0.0 ], [ -1.5, -1.5, 4.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y1Rh3C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.21253759, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22120.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22125", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22125" }, { "name": "ICSD", "value": "623557" }, { "name": "ICSD", "value": "52983" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22125" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt neptunium germanide (2/1/2)" ], "chemicalFormula": "Np(CoGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.613392539555011, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 78.25137378999328, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09425150675000112, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07925770424999978, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.29392324, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Np1Co2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.87876159, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22125.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22126", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22126" }, { "name": "ICSD", "value": "246850" }, { "name": "ICSD", "value": "31651" }, { "name": "ICSD", "value": "651302" }, { "name": "ICSD", "value": "600607" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22126" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diuranium(III) trisulfide", "Uranium(III) sulfide", "Uranium(III) sulfide (2/3)", "Uranium sulfide (2/3)" ], "chemicalFormula": "U2S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.101858500893625, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 417.6061757799075, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8715726709375005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0032999999999994145, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0840815400000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U8S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.35918221, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22126.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22127", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22127" }, { "name": "ICSD", "value": "65618" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22127" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diytterbium mue-oxo-hexaoxodigermanate" ], "chemicalFormula": "Yb2Ge2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.014519939033015, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 250.0201625880476, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5073710194318184, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022872503977272807, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1669083727272727, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Ge4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.03305331, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22127.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22129", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22129" }, { "name": "ICSD", "value": "54588" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22129" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium palladium gallide (1/1/1)" ], "chemicalFormula": "DyGaPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.446593184558647, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.10907100070094, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9035923966666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4Ga4Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.05405878, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22129.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2213", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2213" }, { "name": "ICSD", "value": "632913" }, { "name": "ICSD", "value": "103555" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2213" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tetrataenite", "Iron nickel (1/1)" ], "chemicalFormula": "FeNi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.452469741411644, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0035260622659, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.06949210249999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.59098755, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 356.0, 58.0, 140.0, 0.0, 0.0, 0.0 ], [ 58.0, 356.0, 140.0, 0.0, 0.0, 0.0 ], [ 140.0, 140.0, 294.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 126.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 126.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 39.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.5, 0.1, -1.7, 0.0, 0.0, 0.0 ], [ 0.1, 3.5, -1.7, 0.0, 0.0, 0.0 ], [ -1.7, -1.7, 5.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 25.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 187.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 187.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 187.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe2Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.75429909, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2213.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22130", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22130" }, { "name": "ICSD", "value": "632141" }, { "name": "ICSD", "value": "632143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22130" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Titanium iron germanide (1/6/6)" ], "chemicalFormula": "Ti(FeGe)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.723331725072244, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 176.03945091545313, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.207583293589744, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015347209871794831, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008199999999999541, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8716176999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti1Fe6Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.09937345, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22130.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22131", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22131" }, { "name": "ICSD", "value": "249517" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22131" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium cobalt gallide (1/1/4)" ], "chemicalFormula": "SmGa4Co", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.669313751579592, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 211.40105704673013, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5059738891666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm2Ga8Co2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.97467096, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22131.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22133", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22133" }, { "name": "ICSD", "value": "51756" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22133" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium zinc silicide (1/2/2)" ], "chemicalFormula": "Eu(ZnSi)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.051296309299647, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 93.01224400873114, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35651026300000055, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.39348564, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1Zn2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.48919459, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22133.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22138", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22138" }, { "name": "ICSD", "value": "58977" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22138" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium gadolinium (3/1)" ], "chemicalFormula": "GdCd3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.516986836503088, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 192.8166106242274, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2936817562500007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0043000000000001926, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8385512625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd2Cd6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.0348972, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22138.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2214", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2214" }, { "name": "ICSD", "value": "380503" }, { "name": "ICSD", "value": "106972" }, { "name": "ICSD", "value": "55551" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2214" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium thulium (2/1)", "Thulium magnesium (1/2)" ], "chemicalFormula": "TmMg2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.751330923417733, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 304.11742188931726, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.05410386666666689, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1458333333333336e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm4Mg8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.3178519, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2214.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22140", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22140" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22140" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "PuPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 16.592206332905008, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 140.27936659462742, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08435224718749801, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3146345272656266, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00309175, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu4Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.69285199, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22140.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22141", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22141" }, { "name": "ICSD", "value": "58657" }, { "name": "ICSD", "value": "414229" }, { "name": "ICSD", "value": "58685" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22141" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium indium (1/2)", "Barium Diindide" ], "chemicalFormula": "BaIn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.050440959621999, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.425432669619, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.49446279166666685, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba2In4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.70662331, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22141.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22142", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22142" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22142" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "SiSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.600314941798107, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 237.56304846403228, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4490335257291669, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0035221499999993355, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1693, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Si2Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.50293178, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22142.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22144", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22144" }, { "name": "ICSD", "value": "163522" }, { "name": "ICSD", "value": "163523" }, { "name": "ICSD", "value": "163509" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22144" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tantalum indium carbide (2/1/1)" ], "chemicalFormula": "Ta2InC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.85303971443005, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 126.28078734769467, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3901979059374998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.061096446250001435, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 311.0, 90.0, 126.0, -0.0, 0.0, 0.0 ], [ 90.0, 311.0, 126.0, 0.0, -0.0, 0.0 ], [ 126.0, 126.0, 291.0, -0.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 106.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 106.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 111.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.0, -0.5, -1.5, -0.0, 0.0, -0.0 ], [ -0.5, 4.0, -1.5, -0.0, 0.0, -0.0 ], [ -1.5, -1.5, 4.7, 0.0, -0.0, 0.0 ], [ -0.0, -0.0, 0.0, 9.4, -0.0, -0.0 ], [ 0.0, 0.0, -0.0, -0.0, 9.4, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 9.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ta4In2C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.42939555, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22144.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22145", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22145" }, { "name": "ICSD", "value": "99106" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22145" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium ruthenium germanide (3/2/4)" ], "chemicalFormula": "Sm3(Ge2Ru)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.315709670035329, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 188.46057462883044, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7427548711111116, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009886232222220848, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0032000000000005357, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm3Ge4Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.86380451, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22145.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22146", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22146" }, { "name": "ICSD", "value": "417906" }, { "name": "ICSD", "value": "640238" }, { "name": "ICSD", "value": "59479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22146" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium palladium (3/5)" ], "chemicalFormula": "In3Pd5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.532685992500253, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 276.3876250359409, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5395402662500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.90625e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In6Pd10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.6893939, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22146.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22147", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22147" }, { "name": "ICSD", "value": "65668" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22147" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead hafnium sulfide" ], "chemicalFormula": "HfPbS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.44840584868283, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 496.36379391941273, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5606182189374997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004249784500001574, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.452, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hf4Pb4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.40225867, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22147.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22149", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22149" }, { "name": "ICSD", "value": "106279" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22149" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold dysprosium germanide" ], "chemicalFormula": "DyGeAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.26169942347074, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.42833010599688, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8330834650000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy2Ge2Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.99078352, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22149.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2215", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2215" }, { "name": "ICSD", "value": "104352" }, { "name": "ICSD", "value": "639269" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2215" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury thorium (2/1)" ], "chemicalFormula": "ThHg2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.281338975250339, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 158.33994389715426, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26535444166666683, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00019586666666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th2Hg4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.63074633, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2215.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22150", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22150" }, { "name": "ICSD", "value": "107331" }, { "name": "ICSD", "value": "404847" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22150" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt indium zirconium (2/1/2)", "Zirconium cobalt indium (2/2/1)" ], "chemicalFormula": "Zr2InCo2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.002082208438063, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.29102951125645, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34582441200000036, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.8e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 179.0, 107.0, 107.0, 0.0, 0.0, 0.0 ], [ 107.0, 190.0, 103.0, 0.0, 0.0, 0.0 ], [ 107.0, 103.0, 190.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 62.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 63.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 63.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.8, -3.6, -3.6, 0.0, 0.0, 0.0 ], [ -3.6, 8.7, -2.7, 0.0, 0.0, 0.0 ], [ -3.6, -2.7, 8.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4In2Co4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.53737028, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22150.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22151", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22151" }, { "name": "ICSD", "value": "106309" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22151" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Barium germanium platinum (1/1/1)" ], "chemicalFormula": "BaGePt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.365518406317927, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 321.60730169788314, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9002384758333329, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 88.0, 54.0, 54.0, 0.0, 0.0, 0.0 ], [ 54.0, 88.0, 54.0, 0.0, 0.0, 0.0 ], [ 54.0, 54.0, 88.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 27.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 27.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 21.3, -8.1, -8.1, 0.0, 0.0, 0.0 ], [ -8.1, 21.3, -8.1, 0.0, 0.0, 0.0 ], [ -8.1, -8.1, 21.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 37.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 37.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 37.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba4Ge4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.22041105, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22151.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22152", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22152" }, { "name": "ICSD", "value": "163144" }, { "name": "ICSD", "value": "163143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22152" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium iron arsenide" ], "chemicalFormula": "NaFeAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.793907684568626, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 106.51787741468085, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2860405783333331, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 117.0, 37.0, 30.0, 0.0, 0.0, 0.0 ], [ 37.0, 117.0, 30.0, 0.0, 0.0, 0.0 ], [ 30.0, 30.0, 56.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 27.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 56.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.4, -2.1, -4.5, 0.0, 0.0, 0.0 ], [ -2.1, 10.4, -4.5, 0.0, 0.0, 0.0 ], [ -4.5, -4.5, 23.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 37.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 37.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na2Fe2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.58013935, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22152.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22154", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22154" }, { "name": "ICSD", "value": "612033" }, { "name": "ICSD", "value": "612012" }, { "name": "ICSD", "value": "612023" }, { "name": "ICSD", "value": "58489" }, { "name": "ICSD", "value": "58490" }, { "name": "ICSD", "value": "612029" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22154" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gold indium (1/2)" ], "chemicalFormula": "In2Au", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.450569999141958, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 74.95740147815474, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2460558533333336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 70.0, 43.0, 43.0, 0.0, 0.0, 0.0 ], [ 43.0, 70.0, 43.0, 0.0, 0.0, 0.0 ], [ 43.0, 43.0, 70.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 21.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 21.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 26.9, -10.3, -10.3, 0.0, 0.0, 0.0 ], [ -10.3, 26.9, -10.3, 0.0, 0.0, 0.0 ], [ -10.3, -10.3, 26.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 47.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 47.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 47.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In2Au1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.45551742, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22154.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22156", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22156" }, { "name": "ICSD", "value": "163520" }, { "name": "ICSD", "value": "163521" }, { "name": "ICSD", "value": "618021" }, { "name": "ICSD", "value": "161969" }, { "name": "ICSD", "value": "161970" }, { "name": "ICSD", "value": "161971" }, { "name": "ICSD", "value": "163508" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22156" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium indium carbide (2/1/1)" ], "chemicalFormula": "Hf2InC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.270810176028252, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 142.55996935821324, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7188691221874999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.10375e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 275.0, 63.0, 63.0, 0.0, 0.0, 0.0 ], [ 63.0, 275.0, 63.0, 0.0, 0.0, 0.0 ], [ 63.0, 63.0, 240.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 79.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 79.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 106.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.0, -0.7, -0.9, 0.0, 0.0, 0.0 ], [ -0.7, 4.0, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, -0.9, 4.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 129.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf4In2C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.4613239, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22156.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22158", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22158" }, { "name": "ICSD", "value": "61686" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22158" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium cobalt carbide" ], "chemicalFormula": "TbCoC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.307226479548664, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 91.8975374038732, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3011692618055548, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0758431, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mmc", "name": "Space Group" }, { "scalars": 131, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb2Co2C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.73138059, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22158.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22159", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22159" }, { "name": "ICSD", "value": "44032" }, { "name": "ICSD", "value": "601778" }, { "name": "ICSD", "value": "44031" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22159" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel uranium arsenide (1/1/2)", "Nickel(II) uranium(IV) arsenide (1/1/2)" ], "chemicalFormula": "UNiAs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.36831278967646, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 143.03955236951415, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6099052787500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.354872125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Ni2As4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.65447342, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22159.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2216", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2216" }, { "name": "ICSD", "value": "150752" }, { "name": "ICSD", "value": "620640" }, { "name": "ICSD", "value": "620708" }, { "name": "ICSD", "value": "620741" }, { "name": "ICSD", "value": "620649" }, { "name": "ICSD", "value": "108240" }, { "name": "ICSD", "value": "620660" }, { "name": "ICSD", "value": "602615" }, { "name": "ICSD", "value": "602616" }, { "name": "ICSD", "value": "620670" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2216" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium cobalt (2/17)", "Cerium cobalt hydride (2/17/5)", "Cerium cobalt nitride (2/17/3)", "Cerium cobalt (2/17) - HT" ], "chemicalFormula": "Ce2Co17", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.763506204453911, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 485.8719288510713, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.077748060789473, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00034111552631710396, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2174219921052631, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce4Co34", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -268.45803576, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2216.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22161", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22161" }, { "name": "ICSD", "value": "27312" }, { "name": "ICSD", "value": "15124" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22161" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium diytterbium oxide" ], "chemicalFormula": "Yb2CaO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.990604721043222, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 374.18989946408806, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9235940424999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11097445089285785, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28590915714285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4Yb8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.81639073, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22161.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22162", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22162" }, { "name": "ICSD", "value": "54360" }, { "name": "ICSD", "value": "105380" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22162" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel tin ytterbium (1/1/1)" ], "chemicalFormula": "YbNiSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.566815250696274, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 243.30977030844986, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5867430216666669, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Ni4Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.30229794, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22162.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22163", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22163" }, { "name": "ICSD", "value": "72217" }, { "name": "ICSD", "value": "72218" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22163" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium ditin(IV) tris(phosphate(V)) - HT" ], "chemicalFormula": "NaSn2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.629388190760523, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 498.99952203925653, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5490640102380957, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00017900222222255735, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9663000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2Sn4P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -244.4590612, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22163.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22164", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22164" }, { "name": "ICSD", "value": "157923" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22164" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium nickel tin (1/1/1)" ], "chemicalFormula": "PrNiSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.956265023238647, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 265.73669226227975, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6082857174999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr4Ni4Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.55988277, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22164.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22165", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22165" }, { "name": "ICSD", "value": "654433" }, { "name": "ICSD", "value": "16193" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22165" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium cobalt boride (1/4/4)" ], "chemicalFormula": "Ce(CoB)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.779091292606264, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 178.9206082107653, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4691550057407407, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0026228388333411345, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/nmc", "name": "Space Group" }, { "scalars": 137, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Co8B8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.63417249, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22165.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22166", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22166" }, { "name": "ICSD", "value": "180408" }, { "name": "ICSD", "value": "162273" }, { "name": "ICSD", "value": "88267" }, { "name": "ICSD", "value": "180409" }, { "name": "ICSD", "value": "180407" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22166" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt molybdenum nitride (3/3/1)" ], "chemicalFormula": "Co3Mo3N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.42520571874024, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 337.29877037097384, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19022429712571462, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0044029355803623105, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010899999999999466, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5826613857142856, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co12Mo12N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -252.80471269, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22166.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22167", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22167" }, { "name": "ICSD", "value": "20876" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22167" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt gallium zirconium (1/2/6)" ], "chemicalFormula": "Zr6Ga2Co", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.867479567584928, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 180.31395323473004, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4088421416666661, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 179.0, 76.0, 76.0, 0.0, 0.0, 0.0 ], [ 76.0, 179.0, 76.0, 0.0, 0.0, 0.0 ], [ 76.0, 76.0, 172.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 48.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 48.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 51.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.5, -2.2, -2.3, 0.0, 0.0, -0.0 ], [ -2.2, 7.5, -2.3, 0.0, 0.0, -0.0 ], [ -2.3, -2.3, 7.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.7, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 20.7, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 19.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr6Ga2Co1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.14488657, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22167.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22168", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22168" }, { "name": "ICSD", "value": "639973" }, { "name": "ICSD", "value": "639975" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22168" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium manganese sulfide", "Diindium manganese sulfide" ], "chemicalFormula": "Mn(InS2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.35168728471084, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 315.0626204437469, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9610922796613305, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9208999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7142857785714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2In4S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.37559126, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22168.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2217", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2217" }, { "name": "ICSD", "value": "102020" }, { "name": "ICSD", "value": "620119" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2217" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium lutetium (1/1)" ], "chemicalFormula": "LuCd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.612260143209399, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 49.6451767773117, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3018370949999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04339999999999966, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.35e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Lu1Cd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.04412679, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2217.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22170", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22170" }, { "name": "ICSD", "value": "1411" }, { "name": "ICSD", "value": "38350" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22170" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium tetraoxoplumbate", "Tetralithium plumbate" ], "chemicalFormula": "Li4PbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.811012708595975, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 206.37541522076413, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9334601705555556, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4367, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.872222222222222e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li8Pb2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.3393178, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22170.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22171", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22171" }, { "name": "ICSD", "value": "42672" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22171" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicopper copper(I) antimony sulfide" ], "chemicalFormula": "Cu3SbS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.624483599177941, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 316.45901392323765, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5517831982812504, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008439449999995574, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03559999999999963, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmn2_1", "name": "Space Group" }, { "scalars": 31, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu6Sb2S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.38541272, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22171.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22174", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22174" }, { "name": "ICSD", "value": "260035" }, { "name": "ICSD", "value": "162589" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22174" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium nickel antimonide (3/1/7)" ], "chemicalFormula": "Zr3NiSb7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.740063283190379, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1016.6408949719008, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5069268520454547, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002525841349432234, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr12Ni4Sb28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -263.48171005, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22174.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22175", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22175" }, { "name": "ICSD", "value": "94426" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22175" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium(II) bis(thiocyanate)" ], "chemicalFormula": "EuC2(SN)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3274792165056897, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 267.6129762328531, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7226891914835717, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0712843380317345, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.000000042857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Eu2C4S4N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.31025641, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22175.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22177", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22177" }, { "name": "ICSD", "value": "54952" }, { "name": "ICSD", "value": "58441" }, { "name": "ICSD", "value": "54951" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22177" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Dysprosium gold indide (1/1/1)", "Gold dysprosium indium (1/1/1)" ], "chemicalFormula": "DyInAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.273220243398097, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 209.58554063079657, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7510222233333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.111111111111111e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 1.0, 0.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.03499667 ], [ -0.03499667, 0.03499667, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.034997, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Dy3In3Au3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.54407356, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22177.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22179", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22179" }, { "name": "ICSD", "value": "88113" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22179" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium titanium silicide (1/1/1)" ], "chemicalFormula": "YTiSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.422838639943923, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.79095368955684, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6713194388888889, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04866461666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 138.0, 78.0, 56.0, 0.0, 0.0, 0.0 ], [ 78.0, 138.0, 56.0, 0.0, 0.0, 0.0 ], [ 56.0, 56.0, 148.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 54.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 54.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 71.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.3, -5.5, -2.2, 0.0, 0.0, 0.0 ], [ -5.5, 11.3, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, -2.2, 8.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 90.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y2Ti2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.61139666, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22179.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2218", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2218" }, { "name": "ICSD", "value": "109136" }, { "name": "ICSD", "value": "151537" }, { "name": "ICSD", "value": "630746" }, { "name": "ICSD", "value": "630747" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2218" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium erbium (24/5)", "Erbium magnesium (5/24)" ], "chemicalFormula": "Er5Mg24", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3289315525014422, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 708.1329018507638, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.040037999310344755, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.103448275862069e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er5Mg24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.25566232, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2218.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22180", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22180" }, { "name": "ICSD", "value": "53363" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22180" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium palladium germanide (1/2/2)" ], "chemicalFormula": "Dy(GePd)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.277983798704872, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 93.17862499088416, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7990246379999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy1Ge2Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.18526098, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22180.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22181", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22181" }, { "name": "ICSD", "value": "53610" }, { "name": "ICSD", "value": "52771" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22181" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium palladium germanide (1/2/2)" ], "chemicalFormula": "Gd(GePd)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.988070881828856, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 95.21419612365551, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8097755809999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0019000000000000128, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.41679082, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Ge2Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.73951026, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22181.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22184", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22184" }, { "name": "ICSD", "value": "109153" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22184" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium dibarium niobium oxide" ], "chemicalFormula": "Ba2SmNbO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.279673778860887, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 162.33848179768287, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4111129687500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8503, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Sm1Nb1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.19827855, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22184.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22186", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22186" }, { "name": "ICSD", "value": "170897" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22186" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Platinum hexaindium oxodigermanate" ], "chemicalFormula": "In6Ge2PtO9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.256075450312907, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 268.49980645189174, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7793987378472222, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3445, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "In6Ge2Pt1O9", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.75803033, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22186.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22187", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22187" }, { "name": "ICSD", "value": "635776" }, { "name": "ICSD", "value": "635780" }, { "name": "ICSD", "value": "53612" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22187" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium rhodium germanide (1/2/2)", "Gadolinium germanium rhodium (1/2/2)" ], "chemicalFormula": "Gd(GeRh)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.343847405182455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.33966192254809, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8926867170000008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0031999999999996476, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4230337, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Ge2Rh2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.50709408, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22187.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22188", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22188" }, { "name": "ICSD", "value": "405201" }, { "name": "ICSD", "value": "55581" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22188" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium copper stannide (1/1/1)", "Dysprosium copper stannide" ], "chemicalFormula": "DyCuSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.795969231693677, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 130.1688855812525, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6052295049999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy2Cu2Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.04647395, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22188.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22189", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22189" }, { "name": "ICSD", "value": "245526" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22189" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaindium(III) tellate(VI)" ], "chemicalFormula": "In6TeO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.867706799942511, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 243.84483482516396, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9318624092105268, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010268174517543471, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0099, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In6Te1O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.97603207, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22189.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22191", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22191" }, { "name": "ICSD", "value": "23577" }, { "name": "ICSD", "value": "632036" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22191" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron germanium hafnium (1/1/1)", "Iron germanium hafnium (1:1:1)" ], "chemicalFormula": "HfFeGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.121271514741037, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 137.5051228445378, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5475790033333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0924407, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 329.0, 161.0, 143.0, 0.0, 0.0, 0.0 ], [ 161.0, 329.0, 143.0, 0.0, 0.0, 0.0 ], [ 143.0, 143.0, 248.0, 0.0, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, 114.0, 0.0, 0.0 ], [ -0.0, -0.0, -0.0, 0.0, 114.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 84.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.5, -1.4, -1.8, 0.0, -0.0, -0.0 ], [ -1.4, 4.5, -1.8, -0.0, -0.0, -0.0 ], [ -1.8, -1.8, 6.1, -0.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 8.8, -0.0, -0.0 ], [ -0.0, 0.0, 0.0, -0.0, 8.8, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 11.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 195.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 200.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf3Fe3Ge3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.04176088, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22191.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22192", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22192" }, { "name": "ICSD", "value": "2344" }, { "name": "ICSD", "value": "42122" }, { "name": "ICSD", "value": "56644" }, { "name": "ICSD", "value": "95586" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22192" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ruthenium silicide (2/3) - LT", "Ruthenium silicide (2/3)" ], "chemicalFormula": "Si3Ru2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.792917418308882, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 560.0804553358716, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.637344963000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5510999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Si24Ru16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -303.97231276, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22192.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22196", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22196" }, { "name": "ICSD", "value": "95168" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22196" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Didysprosium cuprotetragermanate" ], "chemicalFormula": "Dy2Cu(GeO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.5754341385205, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 259.440507321684, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5371974360526313, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007764069868425594, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8678999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05244337368421053, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Dy2Cu1Ge4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.79374484, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22196.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22197", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22197" }, { "name": "ICSD", "value": "54387" }, { "name": "ICSD", "value": "54390" }, { "name": "ICSD", "value": "105375" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22197" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium nickel stannide (1/4/1) - LT", "Nickel tin uranium (4/1/1)" ], "chemicalFormula": "UNi4Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.335543601120367, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.65041392600894, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2223768658333339, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.033868951773503575, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00062455, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Ni4Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.74670968, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22197.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22199", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22199" }, { "name": "ICSD", "value": "40875" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22199" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium pentaindium sulfide" ], "chemicalFormula": "KIn5S8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.194107848126608, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 344.33651550277176, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0480666644642862, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0029790224107149044, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2568000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K1In5S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.09498662, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22199.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22202", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22202" }, { "name": "ICSD", "value": "93464" }, { "name": "ICSD", "value": "93461" }, { "name": "ICSD", "value": "72166" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22202" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dithulium barium copper oxide" ], "chemicalFormula": "BaTm2CuO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.402437224338193, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 489.11486079396195, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1329912343055546, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03794617375000264, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11151160555555556, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Tm8Cu4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -257.39457425, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22202.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22204", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22204" }, { "name": "ICSD", "value": "25726" }, { "name": "ICSD", "value": "94379" }, { "name": "ICSD", "value": "94380" }, { "name": "ICSD", "value": "43685" }, { "name": "ICSD", "value": "624598" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22204" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt phosphide (2/1)", "Cobalt phosphide (2/1) - alpha" ], "chemicalFormula": "Co2P", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.743705295770847, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.66749557917052, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.523322947698413, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08612310000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 281.0, 179.0, 165.0, 0.0, 0.0, 0.0 ], [ 179.0, 402.0, 178.0, 0.0, 0.0, 0.0 ], [ 165.0, 178.0, 357.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 70.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 119.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 51.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.7, -1.8, -1.7, 0.0, 0.0, 0.0 ], [ -1.8, 3.7, -1.0, 0.0, 0.0, 0.0 ], [ -1.7, -1.0, 4.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 228.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 225.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 232.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.52, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co8P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.78116562, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22204.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22205", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22205" }, { "name": "ICSD", "value": "41544" }, { "name": "ICSD", "value": "157515" }, { "name": "ICSD", "value": "25677" }, { "name": "ICSD", "value": "41999" }, { "name": "ICSD", "value": "181366" }, { "name": "ICSD", "value": "109463" }, { "name": "ICSD", "value": "67768" }, { "name": "ICSD", "value": "640026" }, { "name": "ICSD", "value": "162684" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22205" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Indium nitride - wurtzite-type", "Indium nitride" ], "chemicalFormula": "InN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.641890417313482, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.41492252823848, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10521065369000038, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 9.999999999976694e-05, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 0.83333, 0.83333 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -5.55115, 0.0 ], [ 0.0, 0.0, 0.0, -5.55115, 0.0, 0.0 ], [ -0.45301, -0.45301, 0.87696, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 2.158723, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "In2N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.76891237, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22205.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22206", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22206" }, { "name": "ICSD", "value": "88213" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22206" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium cobalt silicide (1/1/1)" ], "chemicalFormula": "TbCoSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.133737639569818, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 200.842307538346, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7114182288888884, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03086103000000051, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Co4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.18532042, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22206.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22209", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22209" }, { "name": "ICSD", "value": "25760" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22209" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium arsenic nitride (3/1/1)" ], "chemicalFormula": "Cr3AsN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.206964107539617, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 112.86126602837476, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3493372264760012, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04141448599999897, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.50092183, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr6As2N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.54578931, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22209.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2221", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2221" }, { "name": "ICSD", "value": "163153" }, { "name": "ICSD", "value": "605999" }, { "name": "ICSD", "value": "58391" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2221" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium silver (2/1)", "Silver zirconium (1/2)" ], "chemicalFormula": "Zr2Ag", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.428329387822664, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.89768080116386, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10909720666666682, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 157.0, 54.0, 91.0, 0.0, -0.0, 0.0 ], [ 54.0, 157.0, 91.0, 0.0, -0.0, 0.0 ], [ 91.0, 91.0, 126.0, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 63.0, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, 63.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 32.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.2, 1.4, -9.1, 0.0, -0.0, 0.0 ], [ 1.4, 11.2, -9.1, 0.0, -0.0, 0.0 ], [ -9.1, -9.1, 21.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.8, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 15.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 30.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.47, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr2Ag1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.25688602, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2221.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22210", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22210" }, { "name": "ICSD", "value": "56969" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22210" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt arsenide (2/1) - HT" ], "chemicalFormula": "Co2As", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.734025400203171, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.96028047579705, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05490299277777745, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2521035086111105, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5476231666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6m2", "name": "Space Group" }, { "scalars": 187, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Co6As3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.14050812, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22210.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22211", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22211" }, { "name": "ICSD", "value": "106098" }, { "name": "ICSD", "value": "106099" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22211" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin vanadium (1/3)" ], "chemicalFormula": "V3Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.205718588070321, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 125.14882454354161, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.029108234999999816, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03858140749999972, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "V6Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.71850658, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22211.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22212", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22212" }, { "name": "ICSD", "value": "98978" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22212" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium antimonate - HP" ], "chemicalFormula": "NaSbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.416016917363455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 236.3844203713912, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.98765350125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09120337250000077, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2740000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4Sb4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.30063631, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22212.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22214", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22214" }, { "name": "ICSD", "value": "28780" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22214" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium hexafluororhodate(IV)" ], "chemicalFormula": "Rb2RhF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.126871446059143, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 156.05267594103037, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.511735041904445, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11231857777777779, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Rh1F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.40889314, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22214.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22215", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22215" }, { "name": "ICSD", "value": "63424" }, { "name": "ICSD", "value": "68290" }, { "name": "ICSD", "value": "84739" }, { "name": "ICSD", "value": "63269" }, { "name": "ICSD", "value": "67016" }, { "name": "ICSD", "value": "203116" }, { "name": "ICSD", "value": "68046" }, { "name": "ICSD", "value": "68008" }, { "name": "ICSD", "value": "66903" }, { "name": "ICSD", "value": "72254" }, { "name": "ICSD", "value": "63423" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22215" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium yttrium tricopper hexaoxide", "Yttrium dibarium tricopper hexaoxide", "Dibarium yttrium dicopper copper(I) hexaoxide", "Yttrium dibarium copper(I) dicopper oxide", "Yttrium dibarium copper oxide (1/2/3/6)", "Yttrium dibarium dicopper copper(I) oxide", "Yttrium barium copper oxide (1/2/3/6)" ], "chemicalFormula": "Ba2Y(CuO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.8837487342438495, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 183.50084395202484, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2446797522916664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003951943416664605, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Y1Cu3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.95385241, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22215.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22216", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22216" }, { "name": "ICSD", "value": "23844" }, { "name": "ICSD", "value": "151644" }, { "name": "ICSD", "value": "151645" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22216" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium sulfide", "Indium sulfide - HT" ], "chemicalFormula": "In2S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.365748780740253, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 991.4543128184489, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.956804817687501, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8348999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In16S24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -164.96324061, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22216.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22217", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22217" }, { "name": "ICSD", "value": "102247" }, { "name": "ICSD", "value": "157975" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22217" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium palladium (1/5)" ], "chemicalFormula": "CePd5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.011439908336436, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.49653212116395, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5193891516666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08718142666666662, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08058638333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce1Pd5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.92032422, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22217.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2222", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2222" }, { "name": "ICSD", "value": "104321" }, { "name": "ICSD", "value": "104322" }, { "name": "ICSD", "value": "104323" }, { "name": "ICSD", "value": "639097" }, { "name": "ICSD", "value": "639098" }, { "name": "ICSD", "value": "639099" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2222" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury manganese (1/1) - LT", "Mercury manganese (1/1)" ], "chemicalFormula": "MnHg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.479032333562142, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 36.964288608974364, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34081822431034503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34081822431034503, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9444253, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn1Hg1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.78140415, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2222.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22220", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22220" }, { "name": "ICSD", "value": "51449" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22220" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum lutetium oxide" ], "chemicalFormula": "LaLuO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.173709472810769, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 294.0649328935397, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.00804211775, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008470486875001626, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.452500000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000000000000002e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4Lu4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -168.76718839, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22220.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22221", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22221" }, { "name": "ICSD", "value": "151204" }, { "name": "ICSD", "value": "103057" }, { "name": "ICSD", "value": "103058" }, { "name": "ICSD", "value": "150931" }, { "name": "ICSD", "value": "628405" }, { "name": "ICSD", "value": "628408" }, { "name": "ICSD", "value": "628410" }, { "name": "ICSD", "value": "628413" }, { "name": "ICSD", "value": "628415" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22221" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper manganese tin (2/1/1) - beta", "Copper manganese tin (2/1/1)", "Copper manganese stannide (2/1/1)" ], "chemicalFormula": "MnCu2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.209805409313542, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.828548903152104, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08770011965517277, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10095233215517307, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.981619425, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn1Cu2Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.0157398, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22221.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22222", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22222" }, { "name": "ICSD", "value": "93219" }, { "name": "ICSD", "value": "93222" }, { "name": "ICSD", "value": "411735" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22222" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium iridium silicide (1/1/1)" ], "chemicalFormula": "HoSiIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.901438284471784, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 214.9972384736787, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0704270474999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5583333333333334e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho4Si4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.33373153, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22222.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22225", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22225" }, { "name": "ICSD", "value": "28026" }, { "name": "ICSD", "value": "67685" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22225" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium catena-borosilicate", "Cerium boron oxide silicate", "Stillwellite-(Ce)" ], "chemicalFormula": "CeSiBO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.641937205017985, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 277.9628439569228, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.372076107031249, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17140000000000022, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12500658750000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3_1", "name": "Space Group" }, { "scalars": 144, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ce3Si3B3O15", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -198.56098228, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22225.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22227", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22227" }, { "name": "ICSD", "value": "76236" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22227" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese zirconium silicide (1/1/1)" ], "chemicalFormula": "ZrMnSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.199043765582223, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 186.7028795425988, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6936696687931013, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.555858325, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 255.0, 72.0, 124.0, 0.0, 0.0, 0.0 ], [ 72.0, 238.0, 117.0, 0.0, 0.0, 0.0 ], [ 124.0, 117.0, 197.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 110.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 126.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 86.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.7, 0.1, -3.6, 0.0, 0.0, 0.0 ], [ 0.1, 5.9, -3.6, 0.0, 0.0, 0.0 ], [ -3.6, -3.6, 9.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 90.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.93, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4Mn4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.8586211, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22227.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22228", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22228" }, { "name": "ICSD", "value": "54584" }, { "name": "ICSD", "value": "106459" }, { "name": "ICSD", "value": "54415" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22228" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt dysprosium tin (1/1/1)", "Dysprosium cobalt stannide (1/1/1)" ], "chemicalFormula": "DyCoSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.265571756309596, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 243.83644263557304, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.48980232416666664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05655586666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4Co4Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.75285459, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22228.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22229", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22229" }, { "name": "ICSD", "value": "152560" }, { "name": "ICSD", "value": "152561" }, { "name": "ICSD", "value": "152559" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22229" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Terbium copper indium (1/4/1)" ], "chemicalFormula": "TbInCu4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.257760128811762, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 94.69287386342198, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2788146111111107, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.92055333, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.92055333, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.92055333 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.531482, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Tb1In1Cu4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.41633812, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22229.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2223", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2223" }, { "name": "ICSD", "value": "103918" }, { "name": "ICSD", "value": "103919" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2223" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium platinum (1/2)" ], "chemicalFormula": "GaPt2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 16.549601010216417, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 369.1530228172551, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5457048100000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmma", "name": "Space Group" }, { "scalars": 51, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ga8Pt16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.22104292, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2223.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22230", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22230" }, { "name": "ICSD", "value": "245600" }, { "name": "ICSD", "value": "245601" }, { "name": "ICSD", "value": "245602" }, { "name": "ICSD", "value": "67811" }, { "name": "ICSD", "value": "94312" }, { "name": "ICSD", "value": "94313" }, { "name": "ICSD", "value": "51657" }, { "name": "ICSD", "value": "154038" }, { "name": "ICSD", "value": "154039" }, { "name": "ICSD", "value": "78681" }, { "name": "ICSD", "value": "15933" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22230" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium lead(IV) oxide", "Barium plumbate", "Barium lead oxide", "Barium plumbate(IV)", "Barium lead(IV) oxide - LT" ], "chemicalFormula": "BaPbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.881807119150365, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 165.39439806630833, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1267385027500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 8.570800000207157e-05, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2652000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Pb2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.92069508, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22230.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22231", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22231" }, { "name": "ICSD", "value": "68416" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22231" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(VI) telluride - beta" ], "chemicalFormula": "UTe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.329510970464442, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 247.53207529049544, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5192495350000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0019911950000004452, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.60971265, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U2Te6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.59716365, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22231.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22232", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22232" }, { "name": "ICSD", "value": "600818" }, { "name": "ICSD", "value": "16244" }, { "name": "ICSD", "value": "640526" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22232" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Thallium indium selenide", "Indium thallium selenide", "Thallium indium(III) selenide (1/1/2)" ], "chemicalFormula": "TlInSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.619370222068718, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 239.3818330471054, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5296749967968752, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7351000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.6625e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 69.0, 11.0, 11.0, 0.0, 0.0, 0.0 ], [ 11.0, 35.0, 14.0, 0.0, 0.0, 0.0 ], [ 11.0, 14.0, 35.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 15.5, -3.4, -3.4, 0.0, 0.0, 0.0 ], [ -3.4, 35.2, -13.1, 0.0, 0.0, 0.0 ], [ -3.4, -13.1, 35.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 117.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 120.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 120.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Tl2In2Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.37193964, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22232.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22233", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22233" }, { "name": "ICSD", "value": "623681" }, { "name": "ICSD", "value": "23538" }, { "name": "ICSD", "value": "16931" }, { "name": "ICSD", "value": "23228" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22233" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt germanium zirconium (4:7:4) - V", "Zirconium cobalt germanide (1/1/1.75)", "Zirconium cobalt germanium (4/4/7) - V" ], "chemicalFormula": "Zr4Co4Ge7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.949471956369682, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 463.356134073059, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6195512533333328, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr8Co8Ge14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -208.57698603, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22233.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22234", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22234" }, { "name": "ICSD", "value": "82267" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22234" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dieuropium dioxide cyanamide" ], "chemicalFormula": "Eu2C(NO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.7850929947770195, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 107.91202533798528, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9014649308585712, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.714282742857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Eu2C1N2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.53029882, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22234.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22235", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22235" }, { "name": "ICSD", "value": "413084" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22235" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium tetratelluromangano(II)stannate" ], "chemicalFormula": "Cs2MnSnTe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.49585482847891, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 701.6586674246282, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6155492651724135, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3822000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62493570625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs4Mn2Sn2Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.74840012, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22235.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22236", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22236" }, { "name": "ICSD", "value": "623918" }, { "name": "ICSD", "value": "102500" }, { "name": "ICSD", "value": "412062" }, { "name": "ICSD", "value": "407550" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22236" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt indium (4/12)", "Cobalt indium (1/3)", "Cobalt indide (1/3)" ], "chemicalFormula": "In3Co", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.8780718377688945, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 340.10359454666684, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.035094838749999635, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In12Co4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.66055196, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22236.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22237", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22237" }, { "name": "ICSD", "value": "157110" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22237" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium copper magnesium (1/2/1)" ], "chemicalFormula": "CeMgCu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.276078940639003, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 154.25831544055987, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.12697862374999946, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001600556250000551, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.12278015, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Mg2Cu4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.47887358, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22237.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22238", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22238" }, { "name": "ICSD", "value": "417533" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22238" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium platinum stannide" ], "chemicalFormula": "TbSnPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.718361906952985, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 267.9449177684356, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0682357563888896, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Sn4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.58301717, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22238.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22239", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22239" }, { "name": "ICSD", "value": "637675" }, { "name": "ICSD", "value": "44861" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22239" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium(VI) germanide", "Germanium rhodium (1/1)" ], "chemicalFormula": "GeRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.408422406618858, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.93156793272128, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5503966237500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ge4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.29116349, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22239.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22240", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22240" }, { "name": "ICSD", "value": "41759" }, { "name": "ICSD", "value": "9496" }, { "name": "ICSD", "value": "250010" }, { "name": "ICSD", "value": "250011" }, { "name": "ICSD", "value": "610846" }, { "name": "ICSD", "value": "16543" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22240" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese(III) arsenide" ], "chemicalFormula": "MnAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.514021833248874, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 114.79178505208418, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2692388619396544, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9133574125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn4As4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.42359371, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22240.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22246", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22246" }, { "name": "ICSD", "value": "24669" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22246" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium(II) titanate" ], "chemicalFormula": "EuTiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.790017298739724, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.60809777858389, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.558890529083334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.39714296, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1Ti1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.70388016, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22246.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22247", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22247" }, { "name": "ICSD", "value": "88067" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22247" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium ruthenium silicide (1/1/1)" ], "chemicalFormula": "ErSiRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.256999131752071, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.68569089974383, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.853934539166667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Si4Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.29473365, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22247.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22248", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22248" }, { "name": "ICSD", "value": "59862" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22248" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium trioxoborate" ], "chemicalFormula": "Eu(BO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.4537955468869495, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 209.0819612125944, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9710898372499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.598556085, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2B6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -170.91496184, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22248.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22249", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22249" }, { "name": "ICSD", "value": "90870" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22249" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium rhodium antimonide (1/1/1)" ], "chemicalFormula": "CeSbRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.041497958399026, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 267.9794349112561, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9937302599999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07621225833333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Sb4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.58029736, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22249.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2225", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2225" }, { "name": "ICSD", "value": "616265" }, { "name": "ICSD", "value": "106318" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2225" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Beryllium iron (2/1)" ], "chemicalFormula": "Be2Fe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.769353302200354, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 102.87596344345079, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.28402684416666685, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6121401416666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 360.0, 57.0, 56.0, 0.0, 0.0, 0.0 ], [ 57.0, 360.0, 56.0, 0.0, 0.0, 0.0 ], [ 56.0, 56.0, 368.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 136.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 136.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 152.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.9, -0.4, -0.4, 0.0, 0.0, -0.0 ], [ -0.4, 2.9, -0.4, 0.0, 0.0, -0.0 ], [ -0.4, -0.4, 2.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.3, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 7.3, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 6.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 158.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 158.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 158.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Be8Fe4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.08923641, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2225.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22250", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22250" }, { "name": "ICSD", "value": "69487" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22250" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium silicon iridium boride (2/1/5/2)" ], "chemicalFormula": "Mg2SiB2Ir5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.605682239826441, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 258.59476257724856, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5844479933333332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg4Si2B4Ir10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.29373926, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22250.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22251", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22251" }, { "name": "ICSD", "value": "106747" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22251" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium platinum terbium (1/1/1)" ], "chemicalFormula": "TbGaPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.787147165026225, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.7767114164911, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1078485513888883, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Ga4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.14342689, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22251.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22253", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22253" }, { "name": "ICSD", "value": "44637" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22253" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Diindium zinc sulfide" ], "chemicalFormula": "Zn(InS2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.162861405187606, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 168.85367047722482, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9524747908928575, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05685236660714299, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11450000000000049, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3m1", "name": "Space Group" }, { "scalars": 156, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 97.0, 38.0, 16.0, 2.0, 0.0, 0.0 ], [ 38.0, 97.0, 16.0, -2.0, -0.0, 0.0 ], [ 16.0, 16.0, 31.0, 0.0, 0.0, 0.0 ], [ 2.0, -2.0, 0.0, 7.0, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, 0.0, 7.0, 2.0 ], [ 0.0, 0.0, 0.0, -0.0, 2.0, 29.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.9, -4.4, -4.5, -4.7, 0.0, -0.0 ], [ -4.4, 12.9, -4.5, 4.7, 0.0, -0.0 ], [ -4.5, -4.5, 37.1, -0.0, 0.0, 0.0 ], [ -4.7, 4.7, -0.0, 144.0, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 144.0, -9.4 ], [ -0.0, -0.0, 0.0, 0.0, -9.4, 34.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.52, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 0.112345, 0.121795 ], [ 0.121795, -0.121795, 0.0, 0.112345, 0.0, 0.0 ], [ 0.28685, 0.28685, 1.12355, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.12355, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Zn1In2S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.24029058, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22253.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22255", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22255" }, { "name": "ICSD", "value": "75346" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22255" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium indium ditelluride" ], "chemicalFormula": "RbInTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.9222627050061405, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 307.31878576638394, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7136444925000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1089000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.295e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2In2Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.65266738, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22255.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22256", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22256" }, { "name": "ICSD", "value": "658307" }, { "name": "ICSD", "value": "75056" }, { "name": "ICSD", "value": "75057" }, { "name": "ICSD", "value": "75058" }, { "name": "ICSD", "value": "75059" }, { "name": "ICSD", "value": "643062" }, { "name": "ICSD", "value": "85851" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22256" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese neodymium silicide (1/1/1)", "Neodymium manganese silicide (1/1/1) - LT", "Neodymium manganese silicide (1/1/1)" ], "chemicalFormula": "NdMnSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.339923807155518, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.04978493553678, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5018119604597686, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007533664540229523, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6232986500000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2Mn2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.71382679, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22256.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22257", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22257" }, { "name": "ICSD", "value": "30076" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22257" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dizinc palladate(IV)" ], "chemicalFormula": "Zn2PdO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.096808624625836, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 164.090254094694, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0691074085714283, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2767356107142849, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.142857142857143e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zn4Pd2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.26755185, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22257.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22258", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22258" }, { "name": "ICSD", "value": "68789" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22258" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium molybdenum silicide (1/1/1)" ], "chemicalFormula": "HfSiMo", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.049085936683655, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.95401178609274, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7060307058333327, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 315.0, 99.0, 161.0, 0.0, 0.0, 0.0 ], [ 99.0, 359.0, 124.0, 0.0, 0.0, 0.0 ], [ 161.0, 124.0, 258.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 123.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 135.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 102.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.7, -0.3, -2.8, 0.0, 0.0, 0.0 ], [ -0.3, 3.4, -1.4, 0.0, 0.0, 0.0 ], [ -2.8, -1.4, 6.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 189.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 104.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 188.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 189.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.48, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf4Si4Mo4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.43936509, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22258.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22259", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22259" }, { "name": "ICSD", "value": "82306" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22259" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diytterbium diruthenate(IV)", "Pyrochlore-(Yb,Ru)" ], "chemicalFormula": "Yb2Ru2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.261151355636486, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 265.41434358569154, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.312837881704546, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.545454545454545e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Ru4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.32976908, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22259.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2226", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2226" }, { "name": "ICSD", "value": "106595" }, { "name": "ICSD", "value": "103343" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2226" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium palladium (1/1) - HT" ], "chemicalFormula": "DyPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.305743969008473, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 43.330411465508526, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.90608295, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1Pd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.58407393, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2226.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22260", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22260" }, { "name": "ICSD", "value": "240144" }, { "name": "ICSD", "value": "240145" }, { "name": "ICSD", "value": "240146" }, { "name": "ICSD", "value": "240147" }, { "name": "ICSD", "value": "240148" }, { "name": "ICSD", "value": "240149" }, { "name": "ICSD", "value": "240150" }, { "name": "ICSD", "value": "240151" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22260" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium manganese tin (1/6/6)" ], "chemicalFormula": "Y(MnSn)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.074742762675566, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.54333953243602, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13539959448275868, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004278195901858517, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0025248307692307, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 220.0, 63.0, 47.0, 0.0, 0.0, 0.0 ], [ 63.0, 220.0, 47.0, 0.0, 0.0, 0.0 ], [ 47.0, 47.0, 237.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 56.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 56.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 78.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.1, -1.3, -0.7, 0.0, 0.0, -0.0 ], [ -1.3, 5.1, -0.7, 0.0, 0.0, -0.0 ], [ -0.7, -0.7, 4.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 17.8, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 12.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y1Mn6Sn6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.24192322, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22260.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22261", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22261" }, { "name": "ICSD", "value": "628160" }, { "name": "ICSD", "value": "28741" }, { "name": "ICSD", "value": "628166" }, { "name": "ICSD", "value": "73352" }, { "name": "ICSD", "value": "74460" }, { "name": "ICSD", "value": "600779" }, { "name": "ICSD", "value": "603759" }, { "name": "ICSD", "value": "628144" }, { "name": "ICSD", "value": "628149" }, { "name": "ICSD", "value": "628151" }, { "name": "ICSD", "value": "169048" }, { "name": "ICSD", "value": "628153" }, { "name": "ICSD", "value": "628155" }, { "name": "ICSD", "value": "600220" }, { "name": "ICSD", "value": "628157" }, { "name": "ICSD", "value": "658015" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22261" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Copper indide telluride (1/1/2)", "Copper indium ditelluride", "Copper(I) indium telluride" ], "chemicalFormula": "InCuTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.779892637806972, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 249.1222387195102, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.27836326000000033, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0029999999999992255, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42d", "name": "Space Group" }, { "scalars": 122, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.034905, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.034905, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.01157 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015662, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "In2Cu2Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.43731668, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22261.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22262", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22262" }, { "name": "ICSD", "value": "2421" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22262" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt molybdenum phosphide (1/1/1)" ], "chemicalFormula": "CoMoP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.420895947918858, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.59062758004148, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6145910635317465, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 390.0, 187.0, 202.0, 0.0, 0.0, 0.0 ], [ 187.0, 448.0, 166.0, 0.0, 0.0, 0.0 ], [ 202.0, 166.0, 378.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 124.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 147.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 128.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.9, -1.0, -1.6, 0.0, 0.0, 0.0 ], [ -1.0, 2.9, -0.7, 0.0, 0.0, 0.0 ], [ -1.6, -0.7, 3.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 258.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 122.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 258.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 258.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co4Mo4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.88533303, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22262.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22263", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22263" }, { "name": "ICSD", "value": "77405" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22263" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin ytterbium carbide (1/3/1)" ], "chemicalFormula": "Yb3SnC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.214652932270128, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 206.93338345148882, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0850404582500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5201232230000006, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013900000000000023, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41227848, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb3Sn1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.39576812, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22263.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22264", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22264" }, { "name": "ICSD", "value": "93675" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22264" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium distrontium triniobate" ], "chemicalFormula": "CsSr2Nb3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.948231980004958, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 250.63250173892672, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.172700174531249, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4423, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs1Sr2Nb3O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.66717605, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22264.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22266", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22266" }, { "name": "ICSD", "value": "659489" }, { "name": "ICSD", "value": "614305" }, { "name": "ICSD", "value": "614311" }, { "name": "ICSD", "value": "614319" }, { "name": "ICSD", "value": "614323" }, { "name": "ICSD", "value": "614326" }, { "name": "ICSD", "value": "614329" }, { "name": "ICSD", "value": "76125" }, { "name": "ICSD", "value": "602750" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22266" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium boride (1/6)", "Gadolinium octahedro-hexaboride" ], "chemicalFormula": "GdB6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.311473691741953, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.44066456551978, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4587340650000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9863348285714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd1B6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.38196326, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22266.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22267", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22267" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22267" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Y(MnGe)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.47670488120189, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 189.7522373689121, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31764317679045023, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8931023923076923, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y1Mn6Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.29017444, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22267.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22268", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22268" }, { "name": "ICSD", "value": "30727" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22268" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium ruthenium phosphide (1/1/1)" ], "chemicalFormula": "ZrPRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.963822343761963, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 186.2145048456376, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.12630231686508, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 330.0, 127.0, 150.0, 0.0, 0.0, 0.0 ], [ 127.0, 358.0, 155.0, 0.0, 0.0, 0.0 ], [ 150.0, 155.0, 317.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 121.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 114.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 117.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.0, -0.8, -1.5, 0.0, 0.0, 0.0 ], [ -0.8, 3.7, -1.4, 0.0, 0.0, 0.0 ], [ -1.5, -1.4, 4.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 208.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 108.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 207.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 208.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4P4Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.39950167, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22268.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22270", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22270" }, { "name": "ICSD", "value": "624584" }, { "name": "ICSD", "value": "43249" }, { "name": "ICSD", "value": "624588" }, { "name": "ICSD", "value": "43401" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22270" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt phosphide (1/1)", "Cobalt phosphide", "Cobalt(III) phosphide" ], "chemicalFormula": "CoP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.483184923828761, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.11151810181912, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5824482002976188, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 350.0, 113.0, 134.0, 0.0, 0.0, 0.0 ], [ 113.0, 320.0, 136.0, 0.0, 0.0, 0.0 ], [ 134.0, 136.0, 305.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 116.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 115.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 133.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.6, -0.7, -1.2, 0.0, 0.0, 0.0 ], [ -0.7, 4.0, -1.5, 0.0, 0.0, 0.0 ], [ -1.2, -1.5, 4.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 193.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 193.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 193.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.72059359, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22270.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22271", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22271" }, { "name": "ICSD", "value": "16829" }, { "name": "ICSD", "value": "4287" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22271" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trippkeite", "Copper catena-diarsenate(III)" ], "chemicalFormula": "Cu(AsO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.133576948016542, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 445.72686887337414, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4138853974999992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.030747808928558662, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4283999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14296788928571427, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mbc", "name": "Space Group" }, { "scalars": 135, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu4As8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.98041167, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22271.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22272", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22272" }, { "name": "ICSD", "value": "157853" }, { "name": "ICSD", "value": "157854" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22272" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium copper uranate" ], "chemicalFormula": "Ba2UCuO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.196965843838651, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 214.789999487814, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6586292282499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3506120430000097, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2U1Cu1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.23246624, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22272.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22274", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22274" }, { "name": "ICSD", "value": "88117" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22274" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium titanium silicide (1/1/1)" ], "chemicalFormula": "HoTiSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.561676070244052, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 121.91863594856184, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6586272955555555, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03722988333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho2Ti2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.75923228, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22274.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22275", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22275" }, { "name": "ICSD", "value": "417531" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22275" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium platinum stannide" ], "chemicalFormula": "YSnPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.031587212626789, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 266.6372769262949, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0765638791666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 157.0, 65.0, 62.0, 0.0, 0.0, 0.0 ], [ 65.0, 172.0, 118.0, 0.0, 0.0, 0.0 ], [ 62.0, 118.0, 172.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 48.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 38.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 40.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.7, -1.9, -1.5, 0.0, 0.0, 0.0 ], [ -1.9, 11.3, -7.0, 0.0, 0.0, 0.0 ], [ -1.5, -7.0, 11.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 25.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 108.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y4Sn4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.04934127, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22275.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22276", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22276" }, { "name": "ICSD", "value": "160705" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22276" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese cobalt indium (2/1/1)" ], "chemicalFormula": "Mn2InCo", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.004766838013067, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.836710091728804, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19857805806034534, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21252894370689734, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0004636, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2In1Co1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.35602132, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22276.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22277", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22277" }, { "name": "ICSD", "value": "107941" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22277" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper europium arsenide (1/1/1)" ], "chemicalFormula": "EuCuAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.562340120523634, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.54596275812837, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8419321216666672, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0829999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3379035, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2Cu2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.18850905, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22277.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22279", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22279" }, { "name": "ICSD", "value": "109154" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22279" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium dibarium niobium oxide" ], "chemicalFormula": "EuBa2NbO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.344591567558768, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 161.09724337504585, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2195211652499998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009477846000001122, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.59999966, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Eu1Nb1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.87583209, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22279.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2228", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2228" }, { "name": "ICSD", "value": "630745" }, { "name": "ICSD", "value": "103260" }, { "name": "ICSD", "value": "630750" }, { "name": "ICSD", "value": "161750" }, { "name": "ICSD", "value": "103261" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2228" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium erbium (1/1)", "Erbium magnesium (1/1)" ], "chemicalFormula": "ErMg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.971564971722017, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 53.269030709501564, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0711310325000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04279999999999973, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Mg1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.305513, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2228.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22282", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22282" }, { "name": "ICSD", "value": "51951" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22282" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium lanthanum (2/1)" ], "chemicalFormula": "LaIn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.09069417768456, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.61425739204364, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5241250158333338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.9e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La2In4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.88254538, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22282.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22284", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22284" }, { "name": "ICSD", "value": "410704" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22284" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Strontium platinum indium" ], "chemicalFormula": "SrInPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.745657689640852, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 301.9101713691104, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7833393791666664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.6666666666666666e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 89.0, 42.0, 46.0, 0.0, 0.0, 0.0 ], [ 42.0, 94.0, 57.0, 0.0, 0.0, 0.0 ], [ 46.0, 57.0, 89.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 37.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 25.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 23.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 16.1, -3.7, -5.9, 0.0, 0.0, 0.0 ], [ -3.7, 18.2, -9.8, 0.0, 0.0, 0.0 ], [ -5.9, -9.8, 20.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 26.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 39.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 42.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr4In4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.24152331, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22284.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22286", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22286" }, { "name": "ICSD", "value": "79667" }, { "name": "ICSD", "value": "40058" }, { "name": "ICSD", "value": "155043" }, { "name": "ICSD", "value": "155044" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22286" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentasilver dilead hexaoxide", "Silver lead oxide (5/2/6)" ], "chemicalFormula": "Ag5(PbO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.36490423191768, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 208.3861047539725, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8203189044230771, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.692307692307693e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31m", "name": "Space Group" }, { "scalars": 162, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ag5Pb2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.62253571, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22286.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22287", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22287" }, { "name": "ICSD", "value": "411883" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22287" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium iridium germanide (1/1/1)" ], "chemicalFormula": "NbGeIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.403138550096434, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 191.59022197454823, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5147700508333332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 316.0, 149.0, 177.0, 0.0, 0.0, 0.0 ], [ 149.0, 401.0, 174.0, 0.0, 0.0, 0.0 ], [ 177.0, 174.0, 307.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 87.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 110.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 104.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.9, -0.8, -2.4, 0.0, 0.0, 0.0 ], [ -0.8, 3.4, -1.5, 0.0, 0.0, 0.0 ], [ -2.4, -1.5, 5.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 224.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 223.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 225.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb4Ge4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.59853687, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22287.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22288", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22288" }, { "name": "ICSD", "value": "93708" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22288" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dicerium cobalt sulfide" ], "chemicalFormula": "BaCe2CoS5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.239824881266549, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 403.624075926729, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.042610185590278, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01242586981482141, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34006435555555553, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Ce4Co2S10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.24611587, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22288.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22289", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22289" }, { "name": "ICSD", "value": "160707" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22289" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese cobalt germanium (2/1/1)" ], "chemicalFormula": "Mn2CoGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.50695066671554, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 47.130393827112606, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14593064818965384, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.031496563750000206, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.754431225, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2Co1Ge1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.63523966, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22289.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2229", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2229" }, { "name": "ICSD", "value": "57156" }, { "name": "ICSD", "value": "182358" }, { "name": "ICSD", "value": "182359" }, { "name": "ICSD", "value": "38222" }, { "name": "ICSD", "value": "163381" }, { "name": "ICSD", "value": "166358" }, { "name": "ICSD", "value": "166359" }, { "name": "ICSD", "value": "166360" }, { "name": "ICSD", "value": "166357" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2229" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zinc oxide - B1", "Zincite", "Zinc oxide - rocksalt-type", "Zinc oxide - HP" ], "chemicalFormula": "ZnO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.61979080331975, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 20.420859316059392, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6511210806249994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14647788750000057, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7193999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 233.0, 142.0, 142.0, 0.0, 0.0, 0.0 ], [ 142.0, 233.0, 142.0, 0.0, 0.0, 0.0 ], [ 142.0, 142.0, 233.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 83.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 83.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 83.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 7.9, -3.0, -3.0, 0.0, 0.0, 0.0 ], [ -3.0, 7.9, -3.0, 0.0, 0.0, 0.0 ], [ -3.0, -3.0, 7.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 172.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 172.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 172.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.43, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zn1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.8076476, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2229.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22290", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22290" }, { "name": "ICSD", "value": "604386" }, { "name": "ICSD", "value": "643141" }, { "name": "ICSD", "value": "643143" }, { "name": "ICSD", "value": "109224" }, { "name": "ICSD", "value": "162573" }, { "name": "ICSD", "value": "71246" }, { "name": "ICSD", "value": "71247" }, { "name": "ICSD", "value": "162574" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22290" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese nickel silicon (6/16/7)", "Manganese nickel silicide (6/16/7)" ], "chemicalFormula": "Mn6Si7Ni16", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.156298328199347, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 340.01137500964137, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4347539961474432, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7886519241379311, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn6Si7Ni16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -197.97571125, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22290.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22291", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22291" }, { "name": "ICSD", "value": "281446" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22291" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium phyllo-triselenidogadoliniomercurate" ], "chemicalFormula": "CsGdHgSe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.049456432854324, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 399.45750372817315, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.246998231796874, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2745000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.16468875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs2Gd2Hg2Se6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.41891648, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22291.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22292", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22292" }, { "name": "ICSD", "value": "422620" }, { "name": "ICSD", "value": "53254" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22292" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper europium antimonide (1/1/1)", "Europium copper antimonide (1/1/1)" ], "chemicalFormula": "EuCuSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.544287538611953, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 148.46994073842305, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7147087433333338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3395368833333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2Cu2Sb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.35768683, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22292.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22293", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22293" }, { "name": "ICSD", "value": "152625" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22293" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium zinc stannide (1/1/1)" ], "chemicalFormula": "PrZnSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.040125707871021, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 306.65327585490473, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6409826924999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr4Zn4Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.93237179, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22293.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22295", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22295" }, { "name": "ICSD", "value": "62553" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22295" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium tetracopper(I) phosphide" ], "chemicalFormula": "Ca(Cu2P)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.890555717123796, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 200.82987311821827, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.44732672231292525, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2Cu8P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.67119886, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22295.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22297", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22297" }, { "name": "ICSD", "value": "30230" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22297" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper(I) selenide - alpha", "Bellidoite" ], "chemicalFormula": "Cu2Se", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.0932710149277645, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.23689452014776, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.035586297135417055, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14608565750000357, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4099999999999999e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cu2Se1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.58036522, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22297.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22299", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22299" }, { "name": "ICSD", "value": "54301" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22299" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium nickel stannide (1/1/1)" ], "chemicalFormula": "TbNiSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.00907209044999, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 247.96648268285003, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6712923497222221, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Ni4Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.70886813, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22299.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-223", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-223" }, { "name": "ICSD", "value": "66592" }, { "name": "ICSD", "value": "16577" }, { "name": "ICSD", "value": "66594" }, { "name": "ICSD", "value": "66595" }, { "name": "ICSD", "value": "66596" }, { "name": "ICSD", "value": "66593" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-223" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Germanium oxide" ], "chemicalFormula": "GeO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.043546548849238, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.9141583614399, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.093891209166667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 7.392000000017163e-05, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2493, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3_221", "name": "Space Group" }, { "scalars": 154, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 0.0, 0.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ -0.17605, 0.17605, 0.0, 0.165135, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.165135, 0.17605 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17605, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Ge3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.11268701, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-223.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22300", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22300" }, { "name": "ICSD", "value": "622905" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22300" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt iron germanium (2/1/1)" ], "chemicalFormula": "FeCo2Ge", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.703471647888783, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 47.00148261374305, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15857998624999947, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3885907, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe1Co2Ge1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.93823643, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22300.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22301", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22301" }, { "name": "ICSD", "value": "71483" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22301" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead strontium dysprosium copper oxide (2/2/1/3/8)" ], "chemicalFormula": "Sr2DyCu3(PbO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.545617299574377, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 235.64149937262408, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0859979593749998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02255575968750012, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Sr2Dy1Cu3Pb2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.90567871, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22301.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22302", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22302" }, { "name": "ICSD", "value": "39562" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22302" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium vanadium phosphide (1/1/1)" ], "chemicalFormula": "ZrVP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.2124978246059746, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 185.11361543853818, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.109239383531745, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 313.0, 85.0, 146.0, 0.0, 0.0, 0.0 ], [ 85.0, 319.0, 115.0, 0.0, 0.0, 0.0 ], [ 146.0, 115.0, 265.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 130.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 142.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 98.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.3, -0.4, -2.2, 0.0, 0.0, 0.0 ], [ -0.4, 3.7, -1.4, 0.0, 0.0, 0.0 ], [ -2.2, -1.4, 5.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4V4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -105.43832341, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22302.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22303", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22303" }, { "name": "ICSD", "value": "23252" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22303" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexarubidium hexathiodiindate" ], "chemicalFormula": "Rb3InS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.152005689538515, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 492.488403234667, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3438453167410718, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.262, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002854107142857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb6In2S6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.83564765, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22303.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22304", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22304" }, { "name": "ICSD", "value": "151954" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22304" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Cadmium diindium selenide" ], "chemicalFormula": "Cd(InSe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.152669396276674, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.0157310906325, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5857423506249998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9544999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 32.0, 17.0, 19.0, -0.0, -0.0, 0.0 ], [ 17.0, 32.0, 19.0, -0.0, -0.0, -0.0 ], [ 19.0, 19.0, 36.0, 0.0, -0.0, 0.0 ], [ -0.0, -0.0, 0.0, 20.0, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, 20.0, 0.0 ], [ 0.0, -0.0, 0.0, -0.0, 0.0, 20.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 50.5, -16.8, -17.6, 0.0, 0.0, -0.8 ], [ -16.8, 50.5, -17.6, 0.0, -0.0, 0.8 ], [ -17.6, -17.6, 45.9, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 50.8, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, -0.0, 50.8, -0.0 ], [ -0.8, 0.8, 0.0, 0.0, -0.0, 50.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 0.71429, 0.85714 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.1306, -0.02818, 0.0 ], [ 0.0, 0.0, 0.0, 0.02818, -0.1306, 0.0 ], [ -0.02748, 0.02748, 0.0, 0.0, 0.0, -0.17446 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.086248, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Cd1In2Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.41567159, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22304.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22305", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22305" }, { "name": "ICSD", "value": "95716" }, { "name": "ICSD", "value": "51893" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22305" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium tricopper tetraruthenium dodecaoxide", "Sodium copper ruthenium oxide (1/3/4/12)" ], "chemicalFormula": "NaCu3(RuO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.519690361395738, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 206.27841858759479, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3410678364999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014753502562498966, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04709451, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na1Cu3Ru4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -128.29692666, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22305.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22306", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22306" }, { "name": "ICSD", "value": "72244" }, { "name": "ICSD", "value": "71183" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22306" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dieuropium copper oxide", "Europium cuprate" ], "chemicalFormula": "Eu2CuO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.65519666293087, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 93.59333491398948, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.521629995000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0012911385714353685, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.714214642857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2Cu1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.3063245, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22306.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22307", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22307" }, { "name": "ICSD", "value": "15248" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22307" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium scandium silicide (1/1/2)" ], "chemicalFormula": "ScSi2Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.51482899506958, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 245.74017549730598, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9193665481249997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc4Si8Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.83177053, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22307.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22309", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22309" }, { "name": "ICSD", "value": "624998" }, { "name": "ICSD", "value": "246908" }, { "name": "ICSD", "value": "42539" }, { "name": "ICSD", "value": "624989" }, { "name": "ICSD", "value": "624980" }, { "name": "ICSD", "value": "624982" }, { "name": "ICSD", "value": "624984" }, { "name": "ICSD", "value": "624988" }, { "name": "ICSD", "value": "56157" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22309" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt perselenide", "Hastite", "Cobalt selenide (1/2)", "Trogtalite" ], "chemicalFormula": "CoSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.222027389349101, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.44159778278362, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2728218415624995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017689887500000445, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19162165833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 210.0, 44.0, 44.0, -0.0, -0.0, 0.0 ], [ 44.0, 210.0, 44.0, -0.0, -0.0, 0.0 ], [ 44.0, 44.0, 210.0, -0.0, -0.0, 0.0 ], [ -0.0, -0.0, -0.0, 57.0, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, 57.0, -0.0 ], [ 0.0, 0.0, 0.0, -0.0, -0.0, 57.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.1, -0.9, -0.9, -0.0, 0.0, -0.0 ], [ -0.9, 5.1, -0.9, 0.0, -0.0, -0.0 ], [ -0.9, -0.9, 5.1, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 17.6, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, -0.0, 17.6, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 17.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co4Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.63013965, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22309.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2231", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2231" }, { "name": "ICSD", "value": "651008" }, { "name": "ICSD", "value": "650990" }, { "name": "ICSD", "value": "156130" }, { "name": "ICSD", "value": "651019" }, { "name": "ICSD", "value": "656776" }, { "name": "ICSD", "value": "52108" }, { "name": "ICSD", "value": "651018" }, { "name": "ICSD", "value": "41739" }, { "name": "ICSD", "value": "106028" }, { "name": "ICSD", "value": "106029" }, { "name": "ICSD", "value": "106030" }, { "name": "ICSD", "value": "52109" }, { "name": "ICSD", "value": "651025" }, { "name": "ICSD", "value": "52110" }, { "name": "ICSD", "value": "41750" }, { "name": "ICSD", "value": "651017" }, { "name": "ICSD", "value": "24376" }, { "name": "ICSD", "value": "30271" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2231" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tin sulfide", "Tin sulfide - LT", "Herzenbergite" ], "chemicalFormula": "SnS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.900133922598731, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 204.37625564404593, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7754955145312508, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9055, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 29.0, 12.0, 27.0, 0.0, 0.0, 0.0 ], [ 12.0, 37.0, 10.0, 0.0, 0.0, 0.0 ], [ 27.0, 10.0, 71.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 29.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 58.3, -13.6, -19.8, 0.0, 0.0, 0.0 ], [ -13.6, 31.2, 0.7, 0.0, 0.0, 0.0 ], [ -19.8, 0.7, 21.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 55.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 34.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 55.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.57, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sn4S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.09989998, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2231.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22310", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22310" }, { "name": "ICSD", "value": "44493" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22310" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium chromium carbide (1/1/2)" ], "chemicalFormula": "UCrC2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.258920892779935, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 203.32987933354178, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07372957437499927, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22510956999999365, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33625365625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Cr4C8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.35568968, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22310.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22311", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22311" }, { "name": "ICSD", "value": "631424" }, { "name": "ICSD", "value": "631426" }, { "name": "ICSD", "value": "631430" }, { "name": "ICSD", "value": "631431" }, { "name": "ICSD", "value": "103413" }, { "name": "ICSD", "value": "103414" }, { "name": "ICSD", "value": "631421" }, { "name": "ICSD", "value": "631422" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22311" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium nickel (1/5)" ], "chemicalFormula": "EuNi5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.790600191490064, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.14163947940563, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13841127750000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006399999999999295, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7668162166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu1Ni5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.02772387, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22311.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22312", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22312" }, { "name": "ICSD", "value": "632825" }, { "name": "ICSD", "value": "53511" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22312" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron niobium silicon (1/4/1)" ], "chemicalFormula": "Nb4FeSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.735944580175217, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 195.5723684589066, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2829955066666656, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04356693826388991, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01890000000000036, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.7033333333333335e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mcc", "name": "Space Group" }, { "scalars": 124, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 301.0, 133.0, 133.0, 0.0, 0.0, 0.0 ], [ 133.0, 292.0, 152.0, 0.0, 0.0, 0.0 ], [ 133.0, 152.0, 292.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 91.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 87.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 87.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.5, -1.4, -1.4, 0.0, 0.0, 0.0 ], [ -1.4, 5.1, -2.0, 0.0, 0.0, 0.0 ], [ -1.4, -2.0, 5.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 191.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 191.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 191.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb8Fe2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.09691232, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22312.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22313", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22313" }, { "name": "ICSD", "value": "25018" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22313" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium dioxoplatinate(II)" ], "chemicalFormula": "Na2PtO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.398648978215672, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.86349674468357, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3836077625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4632999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2Pt1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.06505435, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22313.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22315", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22315" }, { "name": "ICSD", "value": "107472" }, { "name": "ICSD", "value": "408899" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22315" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium cobalt tin (1/1/1) - supercell", "Hafnium cobalt stannide (1/1/1)" ], "chemicalFormula": "HfCoSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.31261394941522, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 313.65325503120476, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4373023877777784, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.555555555555555e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62c", "name": "Space Group" }, { "scalars": 190, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 235.0, 101.0, 101.0, 0.0, 0.0, 0.0 ], [ 101.0, 235.0, 101.0, 0.0, 0.0, 0.0 ], [ 101.0, 101.0, 188.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 93.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 93.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 67.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.9, -1.5, -2.4, 0.0, 0.0, -0.0 ], [ -1.5, 5.9, -2.4, 0.0, 0.0, -0.0 ], [ -2.4, -2.4, 7.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 10.8, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 14.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 140.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 139.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf6Co6Sn6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.31370652, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22315.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22317", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22317" }, { "name": "ICSD", "value": "58688" }, { "name": "ICSD", "value": "409889" }, { "name": "ICSD", "value": "631253" }, { "name": "ICSD", "value": "103390" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22317" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium gallium (1/2) - LT", "Europium digallide", "Europium gallium (1/2)" ], "chemicalFormula": "EuGa2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.179299439707431, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 134.80358384057865, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5586316600000009, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.35783475, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu2Ga4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.09825837, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22317.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22318", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22318" }, { "name": "ICSD", "value": "58166" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22318" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminum strontium (2/1)" ], "chemicalFormula": "SrAl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.108780267572995, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 151.25173863065726, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2628096366666668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 88.0, 29.0, 18.0, 0.0, 0.0, 0.0 ], [ 29.0, 71.0, 29.0, 0.0, 0.0, 0.0 ], [ 18.0, 29.0, 92.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 44.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 35.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 35.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.2, -5.0, -1.0, 0.0, 0.0, 0.0 ], [ -5.0, 18.1, -4.7, 0.0, 0.0, 0.0 ], [ -1.0, -4.7, 12.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr2Al4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.93675836, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22318.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22319", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22319" }, { "name": "ICSD", "value": "24705" }, { "name": "ICSD", "value": "615618" }, { "name": "ICSD", "value": "655148" }, { "name": "ICSD", "value": "615629" }, { "name": "ICSD", "value": "615635" }, { "name": "ICSD", "value": "23862" }, { "name": "ICSD", "value": "615640" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22319" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium boride (1/12)" ], "chemicalFormula": "UB12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.909349458645949, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.34154528361702, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.27085171730769275, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.379230769230769e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1B12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.95772974, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22319.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2232", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2232" }, { "name": "ICSD", "value": "15672" }, { "name": "ICSD", "value": "15673" }, { "name": "ICSD", "value": "33547" }, { "name": "ICSD", "value": "33548" }, { "name": "ICSD", "value": "654184" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2232" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Carbon disulfide", "Carbon sulfide" ], "chemicalFormula": "CS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.1756703484716042, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 215.0851146098093, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17306129729166742, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22356528107142992, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4275, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "C2S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.34698909, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2232.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22320", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22320" }, { "name": "ICSD", "value": "103950" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22320" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gallium ruthenium (1/1)" ], "chemicalFormula": "GaRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.194990184267011, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 27.818410690774357, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3221242749999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 290.0, 156.0, 156.0, -0.0, 0.0, -0.0 ], [ 156.0, 290.0, 156.0, -0.0, 0.0, -0.0 ], [ 156.0, 156.0, 290.0, -0.0, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 106.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 106.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, -0.0, 106.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.5, -1.9, -1.9, -0.0, -0.0, 0.0 ], [ -1.9, 5.5, -1.9, 0.0, 0.0, 0.0 ], [ -1.9, -1.9, 5.5, 0.0, -0.0, -0.0 ], [ -0.0, 0.0, 0.0, 9.4, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 0.0, 9.4, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 0.0, 9.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 201.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 201.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 201.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 90.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ga1Ru1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.94193543, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22320.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22322", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22322" }, { "name": "ICSD", "value": "103400" }, { "name": "ICSD", "value": "404044" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22322" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium indium palladium (1/1/1)" ], "chemicalFormula": "EuInPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.460376726684482, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 292.99709287905495, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7185946383333336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.028200000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3406983333333335, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu4In4Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.44663684, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22322.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22323", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22323" }, { "name": "ICSD", "value": "24325" }, { "name": "ICSD", "value": "16086" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22323" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium oxide", "Indium oxide - II" ], "chemicalFormula": "In2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.942723479768376, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 132.80736190751438, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.998098371750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02916506424997145, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9578999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In4O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.26666199, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22323.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22324", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22324" }, { "name": "ICSD", "value": "90293" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22324" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium platinum germanide (1/1/1)" ], "chemicalFormula": "TbGePt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.881184128742046, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.51759003733662, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1340260372222228, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Ge4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.82522364, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22324.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22325", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22325" }, { "name": "ICSD", "value": "201748" }, { "name": "ICSD", "value": "157942" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22325" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dilead diphosphate(V)" ], "chemicalFormula": "P2Pb2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.9662599475728, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 654.9945842101394, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4380897181764074, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6475, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 96.0, 31.0, 29.0, 1.0, 13.0, -4.0 ], [ 31.0, 85.0, 17.0, -2.0, 6.0, 11.0 ], [ 29.0, 17.0, 111.0, 3.0, 6.0, 1.0 ], [ 1.0, -2.0, 3.0, 16.0, -1.0, 2.0 ], [ 13.0, 6.0, 6.0, -1.0, 12.0, 0.0 ], [ -4.0, 11.0, 1.0, 2.0, 0.0, 18.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 14.9, -4.9, -2.4, -2.5, -13.7, 6.9 ], [ -4.9, 15.2, -1.1, 3.8, -0.7, -10.6 ], [ -2.4, -1.1, 9.9, -1.9, -1.6, -0.1 ], [ -2.5, 3.8, -1.9, 66.9, 7.2, -11.1 ], [ -13.7, -0.7, -1.6, 7.2, 102.2, -5.2 ], [ 6.9, -10.6, -0.1, -11.1, -5.2, 64.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "P8Pb8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -298.64920774, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22325.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22326", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22326" }, { "name": "ICSD", "value": "94391" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22326" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium rhodium arsenide (4/7/6)" ], "chemicalFormula": "Mg4As6Rh7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.722840186895995, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 272.44498856211743, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6471350199999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg4As6Rh7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.76885875, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22326.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22327", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22327" }, { "name": "ICSD", "value": "246480" }, { "name": "ICSD", "value": "103940" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22327" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium gallide (1/3) - HT", "Gallium plutonium (3/1) - HT" ], "chemicalFormula": "PuGa3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.595468450509628, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 313.6917248685998, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36528593546875054, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017699999999999605, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3936012375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu4Ga12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -99.54161328, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22327.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22328", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22328" }, { "name": "ICSD", "value": "37268" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22328" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium lead(IV) oxide" ], "chemicalFormula": "K4PbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.619600653639554, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 392.3256920332255, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6067747894444442, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6772, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02775786111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Pb2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.97926894, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22328.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22329", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22329" }, { "name": "ICSD", "value": "170177" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22329" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dineodymium sodium osmium oxide" ], "chemicalFormula": "NaNd2OsO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.395425677634662, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 268.4103491646932, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7681594272500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5409999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.300002255, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2Nd4Os2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -150.28963195, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22329.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2233", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2233" }, { "name": "ICSD", "value": "150643" }, { "name": "ICSD", "value": "58367" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2233" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver thorium (1/2)" ], "chemicalFormula": "Th2Ag", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.19724101535854, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 169.63746742651819, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.06630414333333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02250246166666603, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6166666666666667e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th4Ag2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.7090109, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2233.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22331", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22331" }, { "name": "ICSD", "value": "93640" }, { "name": "ICSD", "value": "93641" }, { "name": "ICSD", "value": "93639" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22331" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium titanium germanide" ], "chemicalFormula": "NdTiGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.484671778923315, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 135.5892892604728, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6300675288888892, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024474816666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2Ti2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.35569634, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22331.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22332", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22332" }, { "name": "ICSD", "value": "74703" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22332" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium tantalum(I) disulfide" ], "chemicalFormula": "TaInS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.922902766830318, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.32522171348782, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2080898420312511, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6m2", "name": "Space Group" }, { "scalars": 187, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta1In1S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.33619407, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22332.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22335", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22335" }, { "name": "ICSD", "value": "44312" }, { "name": "ICSD", "value": "614389" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22335" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium ruthenium boride (1/3/2)" ], "chemicalFormula": "GdB2Ru3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.96371154847533, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 80.34314524450669, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46008115055555504, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03310000000000013, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.12742545, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1B2Ru3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.01777755, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22335.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22337", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22337" }, { "name": "ICSD", "value": "634297" }, { "name": "ICSD", "value": "103730" }, { "name": "ICSD", "value": "634295" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22337" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium gallide (5/3)", "Gallium hafnium (3/5)" ], "chemicalFormula": "Hf5Ga3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.555479452946793, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 316.6084510922841, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4406398024999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.54375e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Hf10Ga6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -124.77595964, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22337.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22338", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22338" }, { "name": "ICSD", "value": "22044" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22338" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium oxide fluoride" ], "chemicalFormula": "EuOF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.058525408198744, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 87.96663127211653, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.5632941791466677, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0040999999999999925, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.00000005, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2O2F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.31049169, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22338.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22339", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22339" }, { "name": "ICSD", "value": "61484" }, { "name": "ICSD", "value": "625279" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22339" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt tin thorium (1/1/1)", "Thorium cobalt tin (1/1/1)" ], "chemicalFormula": "ThCoSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.664941471695172, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 191.36298242342667, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.533718286111111, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.444444444444444e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Th3Co3Sn3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.39815938, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22339.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2234", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2234" }, { "name": "ICSD", "value": "631066" }, { "name": "ICSD", "value": "72292" }, { "name": "ICSD", "value": "93367" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2234" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium sulfide (2/3)", "Erbium sulfide - delta", "Erbium sulfide - D-type" ], "chemicalFormula": "Er2S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.122583813945542, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 700.8959504824849, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4670092061041675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4611999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er12S18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -191.20568063, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2234.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22342", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22342" }, { "name": "ICSD", "value": "40921" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22342" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead selenate(VI)" ], "chemicalFormula": "PbSeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.129956643835539, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 379.4156187833223, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.421528725598958, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2987, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb4Se4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.60706724, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22342.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22343", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22343" }, { "name": "ICSD", "value": "621266" }, { "name": "ICSD", "value": "152939" }, { "name": "ICSD", "value": "246611" }, { "name": "ICSD", "value": "621261" }, { "name": "ICSD", "value": "621263" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22343" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium ruthenium germanide (1/2/2)" ], "chemicalFormula": "Ce(GeRu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.788052017075408, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.12195169255213, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6506783440000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14072818, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Ge2Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.9729015, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22343.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22344", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22344" }, { "name": "ICSD", "value": "150763" }, { "name": "ICSD", "value": "54510" }, { "name": "ICSD", "value": "54511" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22344" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Ruthenium stannide (3/7)" ], "chemicalFormula": "Sn7Ru3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.84710214448633, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 425.75523661010664, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20901573000000012, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 187.0, 70.0, 70.0, 0.0, 0.0, 0.0 ], [ 70.0, 187.0, 70.0, 0.0, 0.0, 0.0 ], [ 70.0, 70.0, 187.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 28.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.7, -1.8, -1.8, 0.0, 0.0, 0.0 ], [ -1.8, 6.7, -1.8, 0.0, 0.0, 0.0 ], [ -1.8, -1.8, 6.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 35.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 35.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 35.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.66, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sn14Ru6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -115.91537505, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22344.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22345", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22345" }, { "name": "ICSD", "value": "33667" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22345" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium titanate" ], "chemicalFormula": "TiCdO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.035446242870325, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 68.68323475951497, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6844011620833342, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 2.011685258999993, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2269324, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti1Cd1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.93421018, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22345.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22346", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22346" }, { "name": "ICSD", "value": "409867" }, { "name": "ICSD", "value": "174262" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22346" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Barium platinum germanide (1/1/3)", "Barium platinum trigermanium" ], "chemicalFormula": "BaGe3Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.211205460834393, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.29255616507122, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6377161769999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4mm", "name": "Space Group" }, { "scalars": 107, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 125.0, 47.0, 52.0, -0.0, 0.0, 0.0 ], [ 47.0, 125.0, 52.0, -0.0, 0.0, 0.0 ], [ 52.0, 52.0, 121.0, 0.0, 0.0, -0.0 ], [ -0.0, -0.0, 0.0, 42.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 42.0, -0.0 ], [ 0.0, 0.0, -0.0, 0.0, -0.0, 40.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.4, -2.5, -3.4, 0.0, -0.0, -0.0 ], [ -2.5, 10.4, -3.4, 0.0, 0.0, -0.0 ], [ -3.4, -3.4, 11.2, -0.0, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, 23.6, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 0.0, 23.6, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 24.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba1Ge3Pt1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.03846063, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22346.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22349", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22349" }, { "name": "ICSD", "value": "107211" }, { "name": "ICSD", "value": "600228" }, { "name": "ICSD", "value": "632127" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22349" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium iron germanide (1/2/2)", "Iron samarium germanide (2/1/2)" ], "chemicalFormula": "Sm(FeGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.868367291947301, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 85.96285526517848, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4462819499999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9312682999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm1Fe2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.11706414, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22349.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2235", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2235" }, { "name": "ICSD", "value": "105978" }, { "name": "ICSD", "value": "650546" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2235" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium ytterbium (2/1)" ], "chemicalFormula": "YbRh2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.925203381931611, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 105.50710300051448, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.599692451666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb2Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.05244799, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2235.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22350", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22350" }, { "name": "ICSD", "value": "76398" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22350" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium tin nitride (3/1/1)" ], "chemicalFormula": "Nd3SnN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.727326333502372, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 198.6195884745886, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1152267145240002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1023249869999994, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0037514600000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd3Sn1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.68618667, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22350.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22351", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22351" }, { "name": "ICSD", "value": "77216" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22351" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium ruthenium carbide (1/3/1)" ], "chemicalFormula": "NbRu3C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.088311402556876, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 67.17783323801001, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.028730616750000593, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16882357804166404, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05349999999999966, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb1Ru3C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.28572075, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22351.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22352", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22352" }, { "name": "ICSD", "value": "157841" }, { "name": "ICSD", "value": "50827" }, { "name": "ICSD", "value": "50828" }, { "name": "ICSD", "value": "15261" }, { "name": "ICSD", "value": "51925" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22352" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium indium ruthenium oxide (3/1/2/9)", "Tribarium indium diruthenium(V) oxide" ], "chemicalFormula": "Ba3InRu2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.625631599854824, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 437.5553323189315, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.27788367475, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008000000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19842305666666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba6In2Ru4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -198.60613518, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22352.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22355", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22355" }, { "name": "ICSD", "value": "154032" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22355" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium indioantimonate" ], "chemicalFormula": "Sr2InSbO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.071319407822902, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 277.780007672711, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6050728042499998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7508999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.072e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4In2Sb2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -123.32792273, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22355.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22356", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22356" }, { "name": "ICSD", "value": "56081" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22356" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury diindium sulfide" ], "chemicalFormula": "In2HgS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.489325756106015, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 337.8876681902263, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.841484005892857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34830000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In4Hg2S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.98975603, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22356.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2236", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2236" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2236" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "UIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 17.27515551939463, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 330.85205090233495, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.48218376312500055, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.84034830625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U8Ir8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.00209449, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2236.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22360", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22360" }, { "name": "ICSD", "value": "602789" }, { "name": "ICSD", "value": "107366" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22360" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt tin uranium (2/1/2)" ], "chemicalFormula": "U2Co2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.917762589710675, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 183.21390162157974, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20020820399999906, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.33051427, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Co4Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.63884834, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22360.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22361", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22361" }, { "name": "ICSD", "value": "81494" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22361" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium rhenium boride (1/1/4)" ], "chemicalFormula": "CeReB4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.521128116484972, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 257.8183508967493, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5781044111111117, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Re4B16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -194.26597686, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22361.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22365", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22365" }, { "name": "ICSD", "value": "170275" }, { "name": "ICSD", "value": "93668" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22365" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trieuropium ruthenate", "Trieuropium ruthenium(V) oxide" ], "chemicalFormula": "Eu3RuO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.27731582716516, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 305.2857646386503, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6641539367045457, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008099999999999774, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9112269, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu6Ru2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -198.27988381, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22365.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22367", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22367" }, { "name": "ICSD", "value": "152544" }, { "name": "ICSD", "value": "20674" }, { "name": "ICSD", "value": "2277" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22367" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead palladium oxide", "Lead dioxopalladate" ], "chemicalFormula": "PdPbO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.052019987415399, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 126.80340300335172, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1653423643750003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pd2Pb2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.00145203, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22367.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22369", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22369" }, { "name": "ICSD", "value": "24256" }, { "name": "ICSD", "value": "633124" }, { "name": "ICSD", "value": "98580" }, { "name": "ICSD", "value": "281655" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22369" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron lead sulfide antimonide (1/4/14/6)", "Iron tetralead hexaantimony sulfide", "Jamesonite" ], "chemicalFormula": "FeSb6(Pb2S7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.451699347505801, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1257.421980354821, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7029289804749999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04342505244000083, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.159857908, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe2Sb12Pb8S28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -228.16532825, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22369.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2237", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2237" }, { "name": "ICSD", "value": "647520" }, { "name": "ICSD", "value": "56004" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2237" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tellurium oxide (1/2)", "Tellurium oxide" ], "chemicalFormula": "TeO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.965442454514591, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 88.85175614906154, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.287598835833333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2217274837500005, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Te2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.94337495, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2237.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22372", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22372" }, { "name": "ICSD", "value": "35466" }, { "name": "ICSD", "value": "62470" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22372" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel manganese phosphide (16/6/7)", "Manganese nickel phosphide (6/16/7)" ], "chemicalFormula": "Mn6Ni16P7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.471747551868969, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 330.149716338922, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4294555529290533, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0018758917931034347, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.828160724137931, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn6Ni16P7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -197.68076099, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22372.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22374", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22374" }, { "name": "ICSD", "value": "57217" }, { "name": "ICSD", "value": "629218" }, { "name": "ICSD", "value": "604006" }, { "name": "ICSD", "value": "53351" }, { "name": "ICSD", "value": "25685" }, { "name": "ICSD", "value": "629213" }, { "name": "ICSD", "value": "246933" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22374" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium dicopper silicide", "Copper uranium silicide (2/1/2)", "Uranium copper silicide (1/2/2)" ], "chemicalFormula": "U(SiCu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.059688988896797, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 77.21806063263286, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.25254047699999943, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0022999999999999687, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.019894719999999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Si2Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.60539836, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22374.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22375", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22375" }, { "name": "ICSD", "value": "12148" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22375" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium sulfide - E" ], "chemicalFormula": "In2S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.712893135548785, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 229.6063337771179, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9275039734374999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029300844249992686, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28000000000000025, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In4S6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.94780171, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22375.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22376", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22376" }, { "name": "ICSD", "value": "419192" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22376" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium nickel stannide (1/1/1)" ], "chemicalFormula": "PrNiSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.057810000515495, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 196.7908975797005, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6048654688888888, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0034202486111105657, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.111111111111111e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr3Ni3Sn3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.13912984, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22376.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22377", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22377" }, { "name": "ICSD", "value": "108317" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22377" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt zirconium antimony (1/1/1)" ], "chemicalFormula": "ZrCoSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.141207966620724, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 63.22867051305239, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13259972500000097, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6102419466666671, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1187067, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr1Co1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.3855306, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22377.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22378", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22378" }, { "name": "ICSD", "value": "28649" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22378" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium trinitrocadmate" ], "chemicalFormula": "CsCd(NO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.778394440050179, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 229.10328251314624, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14468500860363645, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.051439446730262, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36363645454545457, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm3", "name": "Space Group" }, { "scalars": 200, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs1Cd1N3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.6183462, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22378.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22379", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22379" }, { "name": "ICSD", "value": "152945" }, { "name": "ICSD", "value": "54572" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22379" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium cobalt stannide (3/8/4)" ], "chemicalFormula": "Y3(Co2Sn)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.84100006721942, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 513.7793824663917, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31151722766666695, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5013138, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y6Co16Sn8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -193.99257943, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22379.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2238", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2238" }, { "name": "ICSD", "value": "2448" }, { "name": "ICSD", "value": "2449" }, { "name": "ICSD", "value": "617567" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2238" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium carbide (2/3)" ], "chemicalFormula": "Dy2C3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.580464394037909, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 279.4757142501187, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26464460425000025, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0005557, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy8C12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -152.7919405, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2238.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22382", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22382" }, { "name": "ICSD", "value": "56987" }, { "name": "ICSD", "value": "58301" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22382" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver indium terbium (2/1/1)" ], "chemicalFormula": "TbInAg2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.359849030501328, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.83902627784319, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.379029491666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3025e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb1In1Ag2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.5277893, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22382.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22383", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22383" }, { "name": "ICSD", "value": "604282" }, { "name": "ICSD", "value": "73027" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22383" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt plutonium silicide (2/1/2)", "Plutonium cobalt silicide (1/2/2)" ], "chemicalFormula": "Pu(CoSi)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.393653858666768, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.8974808921455, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6306914073750007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009399999999999409, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0735687600000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pu1Co2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.5561023, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22383.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22384", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22384" }, { "name": "ICSD", "value": "103208" }, { "name": "ICSD", "value": "154892" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22384" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium indium platinum (1/1/1)", "Dysprosium platinum indium (1/1/1)" ], "chemicalFormula": "DyInPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.875648045326402, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 198.1639833963305, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0105643099999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006899999999999906, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007138333333333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy3In3Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.22180859, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22384.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22385", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22385" }, { "name": "ICSD", "value": "54992" }, { "name": "ICSD", "value": "607603" }, { "name": "ICSD", "value": "57811" }, { "name": "ICSD", "value": "607605" }, { "name": "ICSD", "value": "164430" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22385" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminum iron neptunium (8/4/1)", "Aluminium iron neptunium (8/4/1)", "Neptunium iron aluminium (1/4/8)", "Aluminium iron neptunium (14.16/9.44/2.36)" ], "chemicalFormula": "Np(Al2Fe)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.913835199119129, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 189.8784850425574, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.313532643365385, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14069198461538462, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Np1Al8Fe4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.84588548, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22385.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22386", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22386" }, { "name": "ICSD", "value": "605473" }, { "name": "ICSD", "value": "605476" }, { "name": "ICSD", "value": "605480" }, { "name": "ICSD", "value": "104476" }, { "name": "ICSD", "value": "605485" }, { "name": "ICSD", "value": "28752" }, { "name": "ICSD", "value": "605468" }, { "name": "ICSD", "value": "92126" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22386" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver indium telluride" ], "chemicalFormula": "InAgTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.649439336307643, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 280.93004904357014, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2959079112500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06529999999999969, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42d", "name": "Space Group" }, { "scalars": 122, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In2Ag2Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.04351947, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22386.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22387", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22387" }, { "name": "ICSD", "value": "644812" }, { "name": "ICSD", "value": "24221" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22387" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium nitride (2/3)", "Uranium(III) nitride" ], "chemicalFormula": "U2N3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.352223647833673, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 606.2520097971409, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6119991031780003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01339028891666949, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6023038475, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia3", "name": "Space Group" }, { "scalars": 206, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U16N24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -436.04870935, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22387.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22389", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22389" }, { "name": "ICSD", "value": "104978" }, { "name": "ICSD", "value": "150925" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22389" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese tin (3/1)" ], "chemicalFormula": "Mn3Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.755034686653506, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 121.41863453444378, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.171917260215519, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.171917260215519, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2614834125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn6Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.59989367, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22389.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22390", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22390" }, { "name": "ICSD", "value": "180909" }, { "name": "ICSD", "value": "247468" }, { "name": "ICSD", "value": "86939" }, { "name": "ICSD", "value": "78628" }, { "name": "ICSD", "value": "75561" }, { "name": "ICSD", "value": "180907" }, { "name": "ICSD", "value": "180908" }, { "name": "ICSD", "value": "78317" }, { "name": "ICSD", "value": "154894" }, { "name": "ICSD", "value": "154895" }, { "name": "ICSD", "value": "154896" }, { "name": "ICSD", "value": "78627" }, { "name": "ICSD", "value": "84279" }, { "name": "ICSD", "value": "97368" }, { "name": "ICSD", "value": "157113" }, { "name": "ICSD", "value": "65691" }, { "name": "ICSD", "value": "157116" }, { "name": "ICSD", "value": "157117" }, { "name": "ICSD", "value": "56697" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22390" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Perovskite (Ru,Sr-substituted)", "Strontium ruthenate(IV) - epitaxial layer, ferromagnetic", "Strontium ruthenate(IV)", "Strontium ruthenium trioxide", "Strontium ruthenate(IV) - epitaxial layer, nonmagnetic" ], "chemicalFormula": "SrRuO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.239708089182162, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 251.95407389190646, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.20629693825, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.399988035, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 250.0, 117.0, 141.0, 0.0, 0.0, 0.0 ], [ 117.0, 286.0, 103.0, 0.0, 0.0, 0.0 ], [ 141.0, 103.0, 240.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 69.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 85.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 66.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.5, -1.5, -3.1, 0.0, 0.0, 0.0 ], [ -1.5, 4.5, -1.0, 0.0, 0.0, 0.0 ], [ -3.1, -1.0, 6.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 166.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 166.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 167.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr4Ru4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.72805049, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22390.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22392", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22392" }, { "name": "ICSD", "value": "95818" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22392" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper(I) samarium(II) fluoride selenide" ], "chemicalFormula": "SmCuSeF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.570449023004799, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 136.81169452812486, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8879340186959377, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3899230689583346, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sm2Cu2Se2F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.5574033, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22392.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22394", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22394" }, { "name": "ICSD", "value": "79241" }, { "name": "ICSD", "value": "77393" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22394" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium ruthenium carbide (1/3/1)" ], "chemicalFormula": "ThRu3C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.988908847182593, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.79876387597643, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2915414607499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Th1Ru3C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.89568204, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22394.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22395", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22395" }, { "name": "ICSD", "value": "67656" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22395" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium cerium selenide" ], "chemicalFormula": "KCeSe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.778059259752469, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 344.0965833483604, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1395454740625002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17126534999999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nbm", "name": "Space Group" }, { "scalars": 125, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Ce2Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.66892926, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22395.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22396", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22396" }, { "name": "ICSD", "value": "76559" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22396" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium nickel silicide (4/1/1)" ], "chemicalFormula": "Nb4SiNi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.810327811585137, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 194.92098138040706, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.350024137499999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01001220666666569, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mcc", "name": "Space Group" }, { "scalars": 124, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 337.0, 125.0, 125.0, 0.0, 0.0, 0.0 ], [ 125.0, 304.0, 135.0, 0.0, 0.0, 0.0 ], [ 125.0, 135.0, 304.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 102.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 104.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 104.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.8, -1.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, 4.4, -1.5, 0.0, 0.0, 0.0 ], [ -1.1, -1.5, 4.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 191.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 190.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 191.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb8Si2Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -107.53346997, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22396.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22397", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22397" }, { "name": "ICSD", "value": "637318" }, { "name": "ICSD", "value": "53737" }, { "name": "ICSD", "value": "53738" }, { "name": "ICSD", "value": "53739" }, { "name": "ICSD", "value": "657202" }, { "name": "ICSD", "value": "637321" }, { "name": "ICSD", "value": "55929" }, { "name": "ICSD", "value": "52767" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22397" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium ruthenium germanide (1/2/2)", "Germanium neodymium ruthenium (2/1/2)" ], "chemicalFormula": "Nd(GeRu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.738675559632055, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 93.42650169416267, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6612810269999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd1Ge2Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.85237323, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22397.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22399", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22399" }, { "name": "ICSD", "value": "67381" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22399" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diytterbium disulfide oxide" ], "chemicalFormula": "Yb2S2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.954545399908228, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 407.0645924349831, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3677820968749996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23763008727777812, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6983999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb8S8O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.2330923, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22399.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-224", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-224" }, { "name": "ICSD", "value": "56014" }, { "name": "ICSD", "value": "84181" }, { "name": "ICSD", "value": "202366" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-224" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tungstenite 2H", "Tungsten(IV) sulfide - 2H" ], "chemicalFormula": "WS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.576661916540696, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 125.21970612622167, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2639013677083344, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5625, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00019536666666666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 196.0, 43.0, -1.0, 0.0, 0.0, -0.0 ], [ 43.0, 196.0, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, -1.0, 0.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 0.0, 76.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.4, -1.2, 8.2, 0.0, 0.0, 0.0 ], [ -1.2, 5.4, 8.2, 0.0, 0.0, -0.0 ], [ 8.2, 8.2, 2678.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1614.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1614.5, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 13.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 402.59, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "W2S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.35929753, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-224.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22400", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22400" }, { "name": "ICSD", "value": "155904" }, { "name": "ICSD", "value": "628397" }, { "name": "ICSD", "value": "628399" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22400" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicopper manganese tetraselenostannate", "Dicopper(I) manganese tetraselenostannate(IV)" ], "chemicalFormula": "MnCu2SnSe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.310777121363249, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 192.788200151697, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32706201946928903, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6039868375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn1Cu2Sn1Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.94103408, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22400.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22401", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22401" }, { "name": "ICSD", "value": "645752" }, { "name": "ICSD", "value": "10085" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22401" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium rhenium silicide (2/3/5)" ], "chemicalFormula": "Nd2Re3Si5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.389749402627562, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 698.5643947190123, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5643006882500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.275e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mnc", "name": "Space Group" }, { "scalars": 128, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd8Re12Si20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -318.53495011, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22401.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22403", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22403" }, { "name": "ICSD", "value": "85618" }, { "name": "ICSD", "value": "85619" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22403" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt bis(dicyanamide)" ], "chemicalFormula": "Co(C2N3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9885637049895843, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 319.0139954208678, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19627822233818068, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21060026209999982, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2727590090909091, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co2C8N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -179.13547514, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22403.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22405", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22405" }, { "name": "ICSD", "value": "85617" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22405" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel bis(dicyanamide)" ], "chemicalFormula": "Ni(C2N3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.040778428811813, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 310.46156989488327, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19510456233818213, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20293986695575938, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9374, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18406773636363638, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni2C8N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -176.49542691, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22405.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22407", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22407" }, { "name": "ICSD", "value": "51281" }, { "name": "ICSD", "value": "68495" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22407" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dicopper disilicate" ], "chemicalFormula": "BaSi2Cu2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.4483137135588455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 645.9306639119478, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5270593809375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04171256083333308, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Si8Cu8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -323.73013433, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22407.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22409", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22409" }, { "name": "ICSD", "value": "44316" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22409" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium iridium boride (3/5/2)" ], "chemicalFormula": "Hf3B2Ir5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 17.23908270721666, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 292.4740301189778, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8331010168333336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04681137550000081, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hf6B4Ir10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -191.76613418, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22409.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22412", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22412" }, { "name": "ICSD", "value": "404" }, { "name": "ICSD", "value": "80502" }, { "name": "ICSD", "value": "80503" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22412" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium manganese germanide (1/2/2)" ], "chemicalFormula": "Ba(MnGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.8166093051863745, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 112.04696973513906, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23396830455172335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09033226550000073, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.18440572, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba1Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.66083213, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22412.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22413", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22413" }, { "name": "ICSD", "value": "28653" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22413" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicopper hexacyanoferrate(II)" ], "chemicalFormula": "FeCu2(CN)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1303586010562907, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 264.2707383870409, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5400347175480003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5816097190400011, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13346124, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe1Cu2C6N6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -111.6258077, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22413.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22414", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22414" }, { "name": "ICSD", "value": "498" }, { "name": "ICSD", "value": "97747" }, { "name": "ICSD", "value": "51847" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22414" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper selenate(IV)" ], "chemicalFormula": "CuSeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.140191438606847, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 246.16953861913456, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0728482719687507, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03155107000000079, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06260000000000021, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20084455499999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 72.0, 25.0, -11.0, 0.0, 0.0, 0.0 ], [ 25.0, 106.0, 34.0, 0.0, 0.0, 0.0 ], [ -11.0, 34.0, 53.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 39.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 44.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.5, -6.7, 7.8, 0.0, 0.0, 0.0 ], [ -6.7, 14.5, -10.8, 0.0, 0.0, 0.0 ], [ 7.8, -10.8, 27.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 25.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 60.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 22.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cu4Se4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.60906751, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22414.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22416", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22416" }, { "name": "ICSD", "value": "8148" }, { "name": "ICSD", "value": "51180" }, { "name": "ICSD", "value": "51181" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22416" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium titanate", "Samarium titanium(III) oxide" ], "chemicalFormula": "SmTiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.718470914478117, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 243.42832357875554, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.607063677083334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.040221375250013125, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20151384499999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm4Ti4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -173.4050973, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22416.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22418", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22418" }, { "name": "ICSD", "value": "410992" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22418" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium iridium stannide (3/4/4)" ], "chemicalFormula": "Sr3(SnIr)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.140792814439893, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 273.68685101155774, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5024319463636366, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr3Sn4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.0831074, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22418.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22419", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22419" }, { "name": "ICSD", "value": "419191" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22419" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium palladium stannide (1/1/1)" ], "chemicalFormula": "NdSnPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.70136449801739, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 211.46910319664195, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9156998138888883, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3333333333333334e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd3Sn3Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.08848929, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22419.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2242", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2242" }, { "name": "ICSD", "value": "1256" }, { "name": "ICSD", "value": "653896" }, { "name": "ICSD", "value": "637780" }, { "name": "ICSD", "value": "38165" }, { "name": "ICSD", "value": "637785" }, { "name": "ICSD", "value": "637787" }, { "name": "ICSD", "value": "637789" }, { "name": "ICSD", "value": "1621" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2242" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Germanium(II) sulfide", "Germanium sulfide (1/1)" ], "chemicalFormula": "GeS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9545347568025666, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 175.86567160571343, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5870862657812506, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2375999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 28.0, 5.0, 29.0, 0.0, 0.0, 0.0 ], [ 5.0, 31.0, 9.0, 0.0, 0.0, 0.0 ], [ 29.0, 9.0, 85.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 33.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 57.0, -4.0, -19.3, 0.0, 0.0, 0.0 ], [ -4.0, 33.5, -2.3, 0.0, 0.0, 0.0 ], [ -19.3, -2.3, 18.7, -0.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 58.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 30.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 65.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ge4S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.04534909, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2242.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22420", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22420" }, { "name": "ICSD", "value": "1672" }, { "name": "ICSD", "value": "1671" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22420" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper tellurate", "Copper phyllo-tellurate" ], "chemicalFormula": "CuTeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.032248187255931, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 280.9406145716201, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2428012691666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003951095833333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu4Te4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.52394708, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22420.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22422", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22422" }, { "name": "ICSD", "value": "622260" }, { "name": "ICSD", "value": "622279" }, { "name": "ICSD", "value": "43676" }, { "name": "ICSD", "value": "622262" }, { "name": "ICSD", "value": "622276" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22422" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium telluride (3/4)" ], "chemicalFormula": "Ce3Te4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.116351566060002, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 434.3639476762402, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3934599942857138, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5728812928571428, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce6Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.28957632, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22422.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22423", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22423" }, { "name": "ICSD", "value": "95267" }, { "name": "ICSD", "value": "93707" }, { "name": "ICSD", "value": "95268" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22423" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dilanthanum cobalt sulfide" ], "chemicalFormula": "BaLa2CoS5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.884162826907934, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 431.3695144215255, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1084432039236116, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.048784433425925755, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33553687777777774, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2La4Co2S10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.37298901, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22423.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22424", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22424" }, { "name": "ICSD", "value": "27955" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22424" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium sulfate(VI) - alpha (I)" ], "chemicalFormula": "Na2SO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.633769893202435, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.10942038612325, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6791551941517854, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6438450699999834, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29272589285714284, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4S2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.55430608, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22424.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22425", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22425" }, { "name": "ICSD", "value": "85631" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22425" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium iron iridium boride (2/1/5/2)" ], "chemicalFormula": "Sc2FeB2Ir5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.842320860575025, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 270.7433413177871, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7052082453333327, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.429618395, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sc4Fe2B4Ir10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -171.72785764, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22425.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22426", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22426" }, { "name": "ICSD", "value": "41800" }, { "name": "ICSD", "value": "105337" }, { "name": "ICSD", "value": "165252" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22426" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel scandium silicide (1/1/1)", "Scandium nickel silicide (1/1/1)" ], "chemicalFormula": "ScSiNi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.873667018760528, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.5369127472731, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8909289141666671, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 216.0, 80.0, 66.0, 0.0, 0.0, 0.0 ], [ 80.0, 222.0, 111.0, 0.0, 0.0, 0.0 ], [ 66.0, 111.0, 246.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 96.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 59.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 70.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.4, -1.6, -0.7, 0.0, 0.0, 0.0 ], [ -1.6, 6.3, -2.4, 0.0, 0.0, 0.0 ], [ -0.7, -2.4, 5.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc4Si4Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.82312585, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22426.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22428", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22428" }, { "name": "ICSD", "value": "79003" }, { "name": "ICSD", "value": "154927" }, { "name": "ICSD", "value": "78536" }, { "name": "ICSD", "value": "154924" }, { "name": "ICSD", "value": "154925" }, { "name": "ICSD", "value": "154926" }, { "name": "ICSD", "value": "80271" }, { "name": "ICSD", "value": "71352" }, { "name": "ICSD", "value": "152664" }, { "name": "ICSD", "value": "152665" }, { "name": "ICSD", "value": "152666" }, { "name": "ICSD", "value": "152667" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22428" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Perovskite-(Sr,Ce)", "Strontium cerate(IV)" ], "chemicalFormula": "SrCeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.632538646710712, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 325.1587958251709, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6326028337500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007322385999973591, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2876, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4Ce4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.94794902, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22428.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2243", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2243" }, { "name": "ICSD", "value": "645320" }, { "name": "ICSD", "value": "76564" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2243" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium(II) sulfide", "Niobium sulfide (1/1)" ], "chemicalFormula": "NbS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.5453454914960245, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 31.704948313377663, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2127508720312496, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08187967525000062, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6m2", "name": "Space Group" }, { "scalars": 187, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 279.0, 110.0, 123.0, 0.0, 0.0, 0.0 ], [ 110.0, 279.0, 123.0, 0.0, 0.0, 0.0 ], [ 123.0, 123.0, 363.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 105.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 105.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 84.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.6, -1.3, -1.1, 0.0, 0.0, 0.0 ], [ -1.3, 4.6, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, -1.1, 3.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 178.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 182.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb1S1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.00594215, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2243.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22430", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22430" }, { "name": "ICSD", "value": "404328" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22430" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead pentaoxoarsenoborate" ], "chemicalFormula": "BAsPbO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.7946897541216735, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 320.60255606565744, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0900004997395825, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004830403028845964, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3720999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3_1", "name": "Space Group" }, { "scalars": 144, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "B3As3Pb3O15", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -158.76880233, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22430.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22431", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22431" }, { "name": "ICSD", "value": "161405" }, { "name": "ICSD", "value": "173750" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22431" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pyrochlore", "Diyttrium dititanate", "Diytterbium dititanate" ], "chemicalFormula": "Yb2Ti2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.950182867773133, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 264.632670888522, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.236758938825758, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17356032988636372, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.259090909090909e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Ti4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -168.18115673, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22431.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22432", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22432" }, { "name": "ICSD", "value": "73017" }, { "name": "ICSD", "value": "15810" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22432" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper titanium oxide (2/4/1)", "Tetratitanium dicopper oxide" ], "chemicalFormula": "Ti4Cu2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.926010578715162, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 374.99015413965583, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.976002698988095, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13485685714285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti16Cu8O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -203.4217421, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22432.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22433", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22433" }, { "name": "ICSD", "value": "73035" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22433" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium iridium silicide (1/2/2)" ], "chemicalFormula": "Np(SiIr)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.308690466368597, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 169.0909377459169, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7313518807500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.71783168, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Np2Si4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.36494976, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22433.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22434", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22434" }, { "name": "ICSD", "value": "86280" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22434" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium iron phosphide (1/1/1)" ], "chemicalFormula": "HfFeP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.755332411677053, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 163.84636328116284, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0452557618650797, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2333333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 365.0, 126.0, 144.0, 0.0, 0.0, 0.0 ], [ 126.0, 342.0, 158.0, 0.0, -0.0, 0.0 ], [ 144.0, 158.0, 353.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 143.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 143.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 136.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.4, -0.8, -1.0, 0.0, -0.0, 0.0 ], [ -0.8, 3.9, -1.4, 0.0, 0.0, 0.0 ], [ -1.0, -1.4, 3.9, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 7.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 213.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 213.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 123.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 213.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf4Fe4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -107.82420985, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22434.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22435", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22435" }, { "name": "ICSD", "value": "95049" }, { "name": "ICSD", "value": "95050" }, { "name": "ICSD", "value": "95051" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22435" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium platinum boride (1/3/1)" ], "chemicalFormula": "CeBPt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.823040148475553, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 82.4698489701237, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8854354313333325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.02089444, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4mm", "name": "Space Group" }, { "scalars": 99, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1B1Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.210536, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22435.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22437", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22437" }, { "name": "ICSD", "value": "655011" }, { "name": "ICSD", "value": "100580" }, { "name": "ICSD", "value": "23357" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22437" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhenium phosphide (12/26)", "Rhenium phosphide (6/13)" ], "chemicalFormula": "Re6P13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.378985578222883, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 602.4248608413172, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3699918900125328, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004730514398494812, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.721052631578947e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Re12P26", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -303.91591483, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22437.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22438", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22438" }, { "name": "ICSD", "value": "603872" }, { "name": "ICSD", "value": "621904" }, { "name": "ICSD", "value": "61370" }, { "name": "ICSD", "value": "621898" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22438" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium diplatinum disilicide", "Cerium platinum silicide (1/2/2)" ], "chemicalFormula": "Ce(SiPt)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.916612336346141, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 178.4127388444028, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1083752789999992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.030269849999999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Si4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.88519679, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22438.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22440", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22440" }, { "name": "ICSD", "value": "413857" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22440" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium iridium silicide" ], "chemicalFormula": "LuSiIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.622272222308775, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 208.00070778830116, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1065626733333325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu4Si4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.55084396, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22440.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22441", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22441" }, { "name": "ICSD", "value": "98524" }, { "name": "ICSD", "value": "109253" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22441" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium magnesium rhenium(VI) oxide", "Dibarium magnesium rhenate" ], "chemicalFormula": "Ba2MgReO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.044233721822737, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 136.99755327994143, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.855035456750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09834695, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Mg1Re1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.84043173, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22441.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22442", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22442" }, { "name": "ICSD", "value": "412143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22442" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium sodium osmate(VII)" ], "chemicalFormula": "Ba2NaOsO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.549210106074656, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 148.03909558513203, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4047046767500007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0725684, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Na1Os1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.83034252, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22442.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22444", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22444" }, { "name": "ICSD", "value": "86378" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22444" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tantalum iron phosphide (4/1/1)" ], "chemicalFormula": "Ta4FeP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.162672114420305, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 190.08417509761452, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.41410663801587216, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.036328850416666114, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mcc", "name": "Space Group" }, { "scalars": 124, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 326.0, 150.0, 150.0, 0.0, 0.0, 0.0 ], [ 150.0, 366.0, 157.0, 0.0, 0.0, 0.0 ], [ 150.0, 157.0, 366.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 114.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 97.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 97.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.2, -1.2, -1.2, 0.0, 0.0, 0.0 ], [ -1.2, 3.7, -1.1, 0.0, 0.0, 0.0 ], [ -1.2, -1.1, 3.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 219.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 218.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 219.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ta8Fe2P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.52918034, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22444.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22446", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22446" }, { "name": "ICSD", "value": "36019" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22446" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium lithium antimonide (1/2/2)" ], "chemicalFormula": "Li2PrSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.587512127118308, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 236.7453211331109, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7424719439999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09255017399999943, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.73e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4Pr2Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.11428392, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22446.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22447", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22447" }, { "name": "ICSD", "value": "68530" }, { "name": "ICSD", "value": "43207" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22447" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium phosphide (3/1)" ], "chemicalFormula": "Zr3P", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.378793349412052, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 634.4474476074139, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8630012710863095, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4375e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/n", "name": "Space Group" }, { "scalars": 86, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 217.0, 80.0, 80.0, 0.0, 0.0, 0.0 ], [ 80.0, 212.0, 84.0, -3.0, 0.0, 0.0 ], [ 80.0, 84.0, 212.0, 3.0, 0.0, 0.0 ], [ 0.0, -3.0, 3.0, 71.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 60.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 60.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.7, -1.5, -1.5, 0.0, 0.0, 0.0 ], [ -1.5, 6.0, -1.8, 0.3, 0.0, 0.0 ], [ -1.5, -1.8, 6.0, -0.3, 0.0, 0.0 ], [ -0.0, 0.3, -0.3, 14.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr24P8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -276.03180325, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22447.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22449", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22449" }, { "name": "ICSD", "value": "71969" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22449" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper(I) indium hexaselenidodiphosphate" ], "chemicalFormula": "InCu(PSe3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.705245286063884, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 504.0092432552884, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20185443477529857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016714127374999777, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31110000000000015, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31c", "name": "Space Group" }, { "scalars": 163, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "In2Cu2P4Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.17255744, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22449.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2245", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2245" }, { "name": "ICSD", "value": "90146" }, { "name": "ICSD", "value": "164618" }, { "name": "ICSD", "value": "35560" }, { "name": "ICSD", "value": "35561" }, { "name": "ICSD", "value": "35562" }, { "name": "ICSD", "value": "35563" }, { "name": "ICSD", "value": "35564" }, { "name": "ICSD", "value": "35565" }, { "name": "ICSD", "value": "26191" }, { "name": "ICSD", "value": "34096" }, { "name": "ICSD", "value": "77811" }, { "name": "ICSD", "value": "79797" }, { "name": "ICSD", "value": "92156" }, { "name": "ICSD", "value": "644682" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2245" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silicon nitride - alpha", "Silicon nitride", "Nierite" ], "chemicalFormula": "Si3N4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1171674227813164, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 298.9199462484714, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3122496545742857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00012515750000297032, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.654700000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P31c", "name": "Space Group" }, { "scalars": 159, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Si12N16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -229.08694321, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2245.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22450", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22450" }, { "name": "ICSD", "value": "35182" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22450" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilithium plumbate" ], "chemicalFormula": "Li2PbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.684437488715186, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.68907876684983, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8052273447916665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.044, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2416666666666667e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4Pb2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.09786471, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22450.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22451", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22451" }, { "name": "ICSD", "value": "98405" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22451" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Molybdenum ruthenium phosphide (1/1/1) - o" ], "chemicalFormula": "MoPRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.197104076246807, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 164.65004941489872, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5246502876984126, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mo4P4Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.43319108, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22451.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22452", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22452" }, { "name": "ICSD", "value": "624790" }, { "name": "ICSD", "value": "109238" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22452" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt plutonium (3/1)" ], "chemicalFormula": "PuCo3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.204389871903361, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 158.75495095460064, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10664940536458307, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21894509583332855, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001200000000000756, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2509344666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu3Co9", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -105.70615568, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22452.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22453", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22453" }, { "name": "ICSD", "value": "419135" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22453" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium platinum germanide (1/1/1)" ], "chemicalFormula": "YbGePt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.517280134072974, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 233.8865213963988, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0312275366666661, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Ge4Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.19966338, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22453.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22457", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22457" }, { "name": "ICSD", "value": "27658" }, { "name": "ICSD", "value": "26018" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22457" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aphthitalite", "Tripotassium sodium bis(sulfate(VI))", "Sodium tripotassium bis(sulfate(VI))" ], "chemicalFormula": "K3Na(SO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.586922349681544, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 213.37305533423228, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3760577287946423, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2921000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K3Na1S2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.6690716, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22457.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22460", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22460" }, { "name": "ICSD", "value": "639876" }, { "name": "ICSD", "value": "639880" }, { "name": "ICSD", "value": "639882" }, { "name": "ICSD", "value": "639883" }, { "name": "ICSD", "value": "51959" }, { "name": "ICSD", "value": "51960" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22460" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium lithium (1/1)" ], "chemicalFormula": "LiIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.9245101810181096, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 82.11397724848992, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2711523775, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Li2In2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.34544605, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22460.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22461", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22461" }, { "name": "ICSD", "value": "103638" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22461" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron tin (3/1) - HP" ], "chemicalFormula": "Fe3Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.536924203886445, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.67824571117249, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09328024249999967, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09328024249999967, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7755587, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 159.0, 99.0, 99.0, 0.0, 0.0, 0.0 ], [ 99.0, 159.0, 99.0, 0.0, 0.0, 0.0 ], [ 99.0, 99.0, 159.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 93.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 93.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 93.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.9, -4.5, -4.5, 0.0, 0.0, 0.0 ], [ -4.5, 11.9, -4.5, 0.0, 0.0, 0.0 ], [ -4.5, -4.5, 11.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.65, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe3Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.01953191, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22461.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22463", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22463" }, { "name": "ICSD", "value": "59452" }, { "name": "ICSD", "value": "59451" }, { "name": "ICSD", "value": "54596" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22463" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Titanium nickel indium (1/2/1)", "Indium nickel titanium (1/2/1)", "Indium nickel titanium (1/2/1)" ], "chemicalFormula": "TiInNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.090537258812908, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.48321893801718, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3446153641666676, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02705315093749938, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti1In1Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.55243503, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22463.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22464", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22464" }, { "name": "ICSD", "value": "411168" }, { "name": "ICSD", "value": "85587" }, { "name": "ICSD", "value": "180566" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22464" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Sodium ozonide" ], "chemicalFormula": "NaO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1173598169490386, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.67229762678995, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6019007971874997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07817337093750076, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5780000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.250008375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imm2", "name": "Space Group" }, { "scalars": 44, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.13649, 0.0 ], [ 0.0, 0.0, 0.0, 0.16631, 0.0, 0.0 ], [ -0.14835, -0.13083, 0.3671, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3671, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Na1O3", "name": "Full Formula" }, { "scalars": "ozonide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.52703518, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22464.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22465", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22465" }, { "name": "ICSD", "value": "160708" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22465" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese cobalt tin (2/1/1)" ], "chemicalFormula": "Mn2CoSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.243117075015611, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.91946892610249, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1270410405603455, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17925525726077485, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8810405, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2Co1Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.93017213, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22465.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22466", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22466" }, { "name": "ICSD", "value": "240131" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22466" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium indium (1/4)" ], "chemicalFormula": "SrIn4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.992444228105988, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 151.54675071052992, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2794714980000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016490745999999668, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr1In4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.96756502, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22466.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22467", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22467" }, { "name": "ICSD", "value": "31482" }, { "name": "ICSD", "value": "31484" }, { "name": "ICSD", "value": "31485" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22467" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin(IV) dilead oxide" ], "chemicalFormula": "Sn(PbO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.688766476520119, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 515.8280787186319, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7986202528571422, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0634000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mbc", "name": "Space Group" }, { "scalars": 135, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn4Pb8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -163.73258246, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22467.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22468", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22468" }, { "name": "ICSD", "value": "53549" }, { "name": "ICSD", "value": "53550" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22468" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron terbium silicide (3/2/5)" ], "chemicalFormula": "Tb2Fe3Si5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.013603422196748, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 592.6694814746575, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6944370485833332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012800000000000367, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0499999999999999e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mnc", "name": "Space Group" }, { "scalars": 128, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb8Fe12Si20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -274.83026845, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22468.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22469", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22469" }, { "name": "ICSD", "value": "151196" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22469" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel indium (3/1) - gamma" ], "chemicalFormula": "InNi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.242090178103151, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 104.53215102646469, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.06821643374999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.026929180416666476, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.155554025, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 204.0, 115.0, 104.0, 0.0, 0.0, 0.0 ], [ 115.0, 204.0, 104.0, 0.0, 0.0, 0.0 ], [ 104.0, 104.0, 278.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 52.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 52.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 44.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.7, -3.6, -1.6, 0.0, 0.0, -0.0 ], [ -3.6, 7.7, -1.6, 0.0, 0.0, -0.0 ], [ -1.6, -1.6, 4.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.2, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 19.2, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 22.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 147.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 148.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In2Ni6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.65167399, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22469.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2247", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2247" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2247" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "chemicalFormula": "AgN3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.322438008349051, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.16433802949533, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3398230582149999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3398230582149999, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5714, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 30.0, -5.0, 38.0, 0.0, 0.0, 0.0 ], [ -5.0, 14.0, 5.0, 0.0, 0.0, 0.0 ], [ 38.0, 5.0, 108.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 72.5, 33.1, -26.7, 0.0, 0.0, 0.0 ], [ 33.1, 85.1, -15.3, 0.0, 0.0, 0.0 ], [ -26.7, -15.3, 19.2, -0.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 132.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 108971.2, 0.0 ], [ -0.0, -0.0, -0.0, -0.0, -0.0, -11531.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 893.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ag2N6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.65971894, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2247.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22470", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22470" }, { "name": "ICSD", "value": "23080" }, { "name": "ICSD", "value": "168584" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22470" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum iron arsenide (1/4/12)" ], "chemicalFormula": "La(FeAs3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.161634918862721, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 292.4628162508335, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4040543839705882, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04024595294117647, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1Fe4As12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.53566005, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22470.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22471", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22471" }, { "name": "ICSD", "value": "91246" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22471" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium nickel boride (2/1/10)" ], "chemicalFormula": "Nd2NiB10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.690606770996673, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 265.7089053470068, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5267597774358979, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0968, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Ni2B20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -177.88760196, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22471.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22472", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22472" }, { "name": "ICSD", "value": "50824" }, { "name": "ICSD", "value": "50825" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22472" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium copper diruthenium(V) oxide" ], "chemicalFormula": "Ba3CuRu2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.3552707537717215, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 429.3762200080587, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.130888682416667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3364482366666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba6Cu2Ru4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -196.95078473, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22472.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22473", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22473" }, { "name": "ICSD", "value": "25558" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22473" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium indium selenide" ], "chemicalFormula": "NaInSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.926089066032563, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 99.6870873277674, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8075439380468752, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0191999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na1In1Se2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.2435855, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22473.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22475", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22475" }, { "name": "ICSD", "value": "52665" }, { "name": "ICSD", "value": "603070" }, { "name": "ICSD", "value": "422622" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22475" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium gold antimony (1/1/1)", "Europium gold antimonide (1/1/1)", "Gold europium antimony (1/1/1)" ], "chemicalFormula": "EuSbAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.584313563687227, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 163.0998410847992, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8675108833333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04900000000000038, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.33172835, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2Sb2Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.62532393, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22475.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22477", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22477" }, { "name": "ICSD", "value": "43067" }, { "name": "ICSD", "value": "87508" }, { "name": "ICSD", "value": "87507" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22477" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tantalum phosphide (2/1)" ], "chemicalFormula": "Ta2P", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.552245308686642, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 577.6534742069731, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7392600232539684, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ta24P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -375.95797658, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22477.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22478", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22478" }, { "name": "ICSD", "value": "632016" }, { "name": "ICSD", "value": "632022" }, { "name": "ICSD", "value": "53459" }, { "name": "ICSD", "value": "632006" }, { "name": "ICSD", "value": "631998" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22478" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron germanide (1/1)", "Iron germanium (1/1)" ], "chemicalFormula": "FeGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.391674091561746, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.59243114151151, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1257934391666661, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6631418333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 268.0, 129.0, 70.0, 0.0, 0.0, 0.0 ], [ 129.0, 268.0, 70.0, 0.0, 0.0, 0.0 ], [ 70.0, 70.0, 243.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 66.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 66.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 69.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.0, -2.2, -0.8, 0.0, 0.0, -0.0 ], [ -2.2, 5.0, -0.8, 0.0, 0.0, -0.0 ], [ -0.8, -0.8, 4.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.1, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 15.1, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 14.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 145.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 144.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 147.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe3Ge3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.0060867, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22478.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22479", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22479" }, { "name": "ICSD", "value": "97386" }, { "name": "ICSD", "value": "97387" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22479" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium palladium oxide (4/2/1)" ], "chemicalFormula": "Zr4Pd2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.932519459692515, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 497.1538969353983, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2585289837500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.571428571428571e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr16Pd8O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -230.3365361, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22479.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22480", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22480" }, { "name": "ICSD", "value": "86067" }, { "name": "ICSD", "value": "182419" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22480" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium scandium silicide (1/1/1)" ], "chemicalFormula": "GdScSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.485185593767697, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 139.43296767662366, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6590405066666657, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002500000000000391, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6351228, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2Sc2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.66529059, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22480.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22481", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22481" }, { "name": "ICSD", "value": "51947" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22481" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium potassium (4/1)" ], "chemicalFormula": "KIn4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.22052085120988, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 158.521209627705, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14227536200000018, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "K1In4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.69651915, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22481.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22482", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22482" }, { "name": "ICSD", "value": "26826" }, { "name": "ICSD", "value": "630755" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22482" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium manganese (1/12)" ], "chemicalFormula": "ErMn12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.608002316454039, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 159.4401549309412, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.013417939734746543, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.03799733846153846, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Mn12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.6562909, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22482.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22483", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22483" }, { "name": "ICSD", "value": "25346" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22483" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium indium telluride" ], "chemicalFormula": "NaInTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.054955582848955, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 258.20392937143174, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.58033194875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6388999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2In2Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.28113796, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22483.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22485", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22485" }, { "name": "ICSD", "value": "153569" }, { "name": "ICSD", "value": "93339" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22485" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium copper antimonide (1/1/2)" ], "chemicalFormula": "TbCuSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.399814681135338, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 184.24139172073862, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6235417166666668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb2Cu2Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.93655348, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22485.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22486", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22486" }, { "name": "ICSD", "value": "107108" }, { "name": "ICSD", "value": "107109" }, { "name": "ICSD", "value": "637100" }, { "name": "ICSD", "value": "637099" }, { "name": "ICSD", "value": "53708" }, { "name": "ICSD", "value": "53709" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22486" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese terbium germanide (2/1/2)", "Terbium manganese germanide (1/2/2)" ], "chemicalFormula": "Tb(MnGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.114561160355084, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.73635653189626, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.48254819188505704, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.81512808, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb1Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.60357203, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22486.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22487", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22487" }, { "name": "ICSD", "value": "4128" }, { "name": "ICSD", "value": "99542" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22487" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium scandate(III)", "Europium scandium oxide" ], "chemicalFormula": "EuScO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.224964009102942, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 261.3323108947226, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.5355347207500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014763099375000976, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.199983175, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu4Sc4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -188.07781862, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22487.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22488", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22488" }, { "name": "ICSD", "value": "617391" }, { "name": "ICSD", "value": "16895" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22488" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicobalt carbide", "Cobalt carbide (2/1)" ], "chemicalFormula": "Co2C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.854352840817337, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.91629094390859, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10969163041666737, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10969163041666619, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013500383333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Co4C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.23307964, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22488.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22489", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22489" }, { "name": "ICSD", "value": "87199" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22489" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium copper silicide (1/1/1)" ], "chemicalFormula": "HfSiCu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.807822603620336, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 182.93449311912738, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6062591233333331, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 256.0, 89.0, 111.0, 0.0, 0.0, 0.0 ], [ 89.0, 243.0, 122.0, 0.0, 0.0, 0.0 ], [ 111.0, 122.0, 255.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 111.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 93.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 85.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.0, -1.0, -1.7, 0.0, 0.0, 0.0 ], [ -1.0, 5.6, -2.3, 0.0, 0.0, 0.0 ], [ -1.7, -2.3, 5.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 155.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 155.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 155.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf4Si4Cu4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.18812322, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22489.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2249", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2249" }, { "name": "ICSD", "value": "104457" }, { "name": "ICSD", "value": "104458" }, { "name": "ICSD", "value": "639797" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2249" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium zinc (1/1)" ], "chemicalFormula": "HoZn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.500562856320773, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 44.995538808617496, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34040850499999964, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho1Zn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.53321379, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2249.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22490", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22490" }, { "name": "ICSD", "value": "53857" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22490" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel scandium germanide (4/3/4)" ], "chemicalFormula": "Sc3(NiGe)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.507737768868309, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 168.4594636508905, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7409409627272723, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc3Ni4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.74135629, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22490.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22492", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22492" }, { "name": "ICSD", "value": "150394" }, { "name": "ICSD", "value": "150395" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22492" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese iridium germanide (3/1/1)" ], "chemicalFormula": "Mn3GeIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.88421565019474, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 288.7373841883704, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.03732482232758514, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1337159480555563, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.00943037, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn12Ge4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -164.61590701, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22492.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22493", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22493" }, { "name": "ICSD", "value": "612080" }, { "name": "ICSD", "value": "58514" }, { "name": "ICSD", "value": "612079" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22493" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gold indium yttrium (2/1/1)" ], "chemicalFormula": "YInAu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.43945823972711, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.755217702102, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7116367625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 105.0, 82.0, 82.0, 0.0, 0.0, 0.0 ], [ 82.0, 105.0, 82.0, 0.0, 0.0, 0.0 ], [ 82.0, 82.0, 105.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 34.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 34.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 34.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 30.6, -13.4, -13.4, 0.0, 0.0, 0.0 ], [ -13.4, 30.6, -13.4, 0.0, 0.0, 0.0 ], [ -13.4, -13.4, 30.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 29.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 29.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 29.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.55, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y1In1Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.58479372, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22493.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22496", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22496" }, { "name": "ICSD", "value": "76400" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22496" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium thallium nitride (3/1/1)" ], "chemicalFormula": "Nd3TlN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.446285375522624, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 198.52126459349992, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2743845965240006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0537616440000015, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00114342, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd3Tl1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.24754015, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22496.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22497", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22497" }, { "name": "ICSD", "value": "88066" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22497" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium ruthenium silicide (1/1/1)" ], "chemicalFormula": "HoSiRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.114017529171948, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 214.32521877915167, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8439339324999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho4Si4Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.21701981, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22497.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22498", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22498" }, { "name": "ICSD", "value": "42720" }, { "name": "ICSD", "value": "42721" }, { "name": "ICSD", "value": "42601" }, { "name": "ICSD", "value": "246891" }, { "name": "ICSD", "value": "626679" }, { "name": "ICSD", "value": "54713" }, { "name": "ICSD", "value": "53211" }, { "name": "ICSD", "value": "626685" }, { "name": "ICSD", "value": "41726" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22498" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Chromium antimonide (1/2)" ], "chemicalFormula": "CrSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.870200336859743, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 142.85347203031532, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0916944983333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0916944983333341, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9930672833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 101.0, 32.0, 65.0, 0.0, 0.0, 0.0 ], [ 32.0, 131.0, 30.0, 0.0, 0.0, 0.0 ], [ 65.0, 30.0, 80.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 48.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 54.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 21.2, -1.3, -16.9, 0.0, 0.0, 0.0 ], [ -1.3, 8.4, -2.0, 0.0, 0.0, 0.0 ], [ -16.9, -2.0, 27.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 45.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.99, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cr2Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.22426185, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22498.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22499", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22499" }, { "name": "ICSD", "value": "71585" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22499" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium tin(IV) fluoride" ], "chemicalFormula": "EuSnF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.557140914207254, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 294.17472058685, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.28795205537, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0015605766666677567, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.037800000000000056, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666666611111112, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2Sn2F14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -107.71312024, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22499.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-225", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-225" }, { "name": "ICSD", "value": "150635" }, { "name": "ICSD", "value": "103319" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-225" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium zinc (1/5)" ], "chemicalFormula": "ErZn5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.990223302209801, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 616.3615206440937, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2627199891666668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0032795120833326585, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er6Zn30", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.04088061, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-225.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2250", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2250" }, { "name": "ICSD", "value": "105480" }, { "name": "ICSD", "value": "105481" }, { "name": "ICSD", "value": "647161" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2250" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel zirconium (2/1)" ], "chemicalFormula": "ZrNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.190259099763056, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.5898398381483, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4096875133333337, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04726973333333184, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.333333333333333e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 249.0, 121.0, 121.0, 0.0, 0.0, 0.0 ], [ 121.0, 249.0, 121.0, 0.0, 0.0, 0.0 ], [ 121.0, 121.0, 249.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 80.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 80.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 80.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.9, -1.9, -1.9, 0.0, 0.0, 0.0 ], [ -1.9, 5.9, -1.9, 0.0, 0.0, 0.0 ], [ -1.9, -1.9, 5.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 164.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 164.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 164.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr2Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.6645291, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2250.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22502", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22502" }, { "name": "ICSD", "value": "44659" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22502" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iridium manganese nitride (1/3/1)" ], "chemicalFormula": "Mn3IrN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.330540240405337, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 59.640904719703364, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.21322365930358417, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0902842960000001, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7694840200000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn3Ir1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.36319692, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22502.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22503", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22503" }, { "name": "ICSD", "value": "625312" }, { "name": "ICSD", "value": "108321" }, { "name": "ICSD", "value": "625314" }, { "name": "ICSD", "value": "625318" }, { "name": "ICSD", "value": "625319" }, { "name": "ICSD", "value": "102687" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22503" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt tin zirconium (2/1/1)" ], "chemicalFormula": "ZrCo2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.723394682812518, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 62.3983352474524, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37834432000000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5084437, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr1Co2Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.29201347, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22503.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22504", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22504" }, { "name": "ICSD", "value": "95775" }, { "name": "ICSD", "value": "280623" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22504" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dieuropium tetrathiosilicate", "Dieuropium(II) tetrathiosilicate" ], "chemicalFormula": "Eu2SiS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.567985568407634, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 334.6341837596145, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9059723558928579, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3846000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.999999957142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu4Si2S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.49599527, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22504.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22505", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22505" }, { "name": "ICSD", "value": "105145" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22505" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminum gadolinium palladium (3/1/2)" ], "chemicalFormula": "GdAl3Pd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.935602539757229, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 107.98781071448161, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8442675808333332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021600000000000286, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1678130833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Al3Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.75473568, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22505.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22506", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22506" }, { "name": "ICSD", "value": "300145" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22506" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexacesium triarsenidoindate" ], "chemicalFormula": "Cs6InAs3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.442507540370285, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 849.9967611998915, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.38743609450000027, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5004999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs12In2As6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.40764964, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22506.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22508", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22508" }, { "name": "ICSD", "value": "643914" }, { "name": "ICSD", "value": "105003" }, { "name": "ICSD", "value": "643911" }, { "name": "ICSD", "value": "26821" }, { "name": "ICSD", "value": "150927" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22508" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium manganese (1/12)", "Manganese yttrium (12/1)", "Yttrium manganese (1:12)" ], "chemicalFormula": "YMn12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.697062581985962, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 161.40608895800807, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0015520648806382443, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001552064880637971, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2040685923076923, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 213.0, 85.0, 85.0, 0.0, 0.0, 0.0 ], [ 85.0, 304.0, 110.0, 0.0, 0.0, 0.0 ], [ 85.0, 110.0, 304.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 86.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 89.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 89.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.6, -1.2, -1.2, 0.0, 0.0, 0.0 ], [ -1.2, 4.0, -1.1, 0.0, 0.0, 0.0 ], [ -1.2, -1.1, 4.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 151.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 148.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 154.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y1Mn12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -116.36025996, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22508.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2251", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2251" }, { "name": "ICSD", "value": "156896" }, { "name": "ICSD", "value": "642176" }, { "name": "ICSD", "value": "156898" }, { "name": "ICSD", "value": "156900" }, { "name": "ICSD", "value": "156902" }, { "name": "ICSD", "value": "660252" }, { "name": "ICSD", "value": "642177" }, { "name": "ICSD", "value": "34280" }, { "name": "ICSD", "value": "34780" }, { "name": "ICSD", "value": "76944" }, { "name": "ICSD", "value": "168788" }, { "name": "ICSD", "value": "642174" }, { "name": "ICSD", "value": "173175" }, { "name": "ICSD", "value": "156888" }, { "name": "ICSD", "value": "156890" }, { "name": "ICSD", "value": "34779" }, { "name": "ICSD", "value": "156892" }, { "name": "ICSD", "value": "34781" }, { "name": "ICSD", "value": "156894" }, { "name": "ICSD", "value": "166015" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2251" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Trilithium nitride", "Trilithium nitride - alpha", "Lithium nitride" ], "chemicalFormula": "Li3N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.288608917766187, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 44.882564181701426, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4599910430950005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9840000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 123.0, 28.0, 7.0, 0.0, 0.0, 0.0 ], [ 28.0, 123.0, 7.0, 0.0, 0.0, 0.0 ], [ 7.0, 7.0, 137.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 48.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.6, -1.9, -0.3, 0.0, 0.0, -0.0 ], [ -1.9, 8.6, -0.3, 0.0, 0.0, -0.0 ], [ -0.3, -0.3, 7.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 57.3, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 57.3, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 21.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.74, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li3N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.5190031, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2251.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22510", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22510" }, { "name": "ICSD", "value": "43055" }, { "name": "ICSD", "value": "53455" }, { "name": "ICSD", "value": "53456" }, { "name": "ICSD", "value": "53457" }, { "name": "ICSD", "value": "53458" }, { "name": "ICSD", "value": "631983" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22510" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron germanide (1/1)" ], "chemicalFormula": "FeGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.720620791150609, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 110.53740316282972, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10109045749999979, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024702981666666624, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.703941575, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 194.0, 90.0, 75.0, 0.0, -0.0, 0.0 ], [ 90.0, 243.0, 83.0, 0.0, 20.0, 0.0 ], [ 75.0, 83.0, 320.0, 0.0, 6.0, 0.0 ], [ 0.0, 0.0, 0.0, 75.0, 0.0, -1.0 ], [ -0.0, 20.0, 6.0, 0.0, 64.0, 0.0 ], [ 0.0, 0.0, 0.0, -1.0, 0.0, 79.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.5, -2.2, -1.0, 0.0, 0.8, 0.0 ], [ -2.2, 5.3, -0.8, 0.0, -1.6, 0.0 ], [ -1.0, -0.8, 3.6, 0.0, -0.1, 0.0 ], [ 0.0, 0.0, 0.0, 13.3, 0.0, 0.2 ], [ 0.8, -1.6, -0.1, 0.0, 16.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.2, 0.0, 12.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 136.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 134.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 139.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.14382508, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22510.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22511", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22511" }, { "name": "ICSD", "value": "413849" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22511" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicerium magnesium digermanide" ], "chemicalFormula": "Ce2MgGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.193477576447262, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 241.2016921375278, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6508002549999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30707556, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Mg2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.94738768, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22511.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22512", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22512" }, { "name": "ICSD", "value": "22029" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22512" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium diindate" ], "chemicalFormula": "Sr2In2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.533174674021465, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 291.02659347526304, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.510745604027777, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.030906152777776974, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9984999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ima2", "name": "Space Group" }, { "scalars": 46, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4In4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -105.1478779, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22512.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22513", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22513" }, { "name": "ICSD", "value": "76815" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22513" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium thallium carbide (3/1/1)" ], "chemicalFormula": "Dy3TlC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.608646118587478, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 176.86578495569393, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6097358362500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.915051608000001, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00012262, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy3Tl1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.34101476, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22513.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22514", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22514" }, { "name": "ICSD", "value": "104976" }, { "name": "ICSD", "value": "104977" }, { "name": "ICSD", "value": "643741" }, { "name": "ICSD", "value": "643735" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22514" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese tin (2/1)" ], "chemicalFormula": "Mn2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.850711742534877, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 96.69851898591033, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16326966574712642, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16326966574712642, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0410552, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn4Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.67691346, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22514.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22515", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22515" }, { "name": "ICSD", "value": "372" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22515" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium lead hexanitrocuprate" ], "chemicalFormula": "Rb2CuPb(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.655242847980434, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 326.05030008565006, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1088325158763646, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06628814221511536, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04783186363636363, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm3", "name": "Space Group" }, { "scalars": 202, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb2Cu1Pb1N6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.63768476, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22515.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22517", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22517" }, { "name": "ICSD", "value": "150460" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22517" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium(II) yttrium heptanitridotetrasilicate" ], "chemicalFormula": "EuYSi4N7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.780496918282189, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 313.4957434868808, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4434565243584627, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5528999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.538461626923077, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Eu2Y2Si8N14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -225.82703273, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22517.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22519", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22519" }, { "name": "ICSD", "value": "76774" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22519" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium rhodium carbide (1/3/1)" ], "chemicalFormula": "CeRh3C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.12111650099783, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.60905657026497, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36677585375000066, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15378608024999885, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15822808, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Rh3C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.04740967, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22519.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2252", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2252" }, { "name": "ICSD", "value": "615426" }, { "name": "ICSD", "value": "165123" }, { "name": "ICSD", "value": "44491" }, { "name": "ICSD", "value": "249114" }, { "name": "ICSD", "value": "615420" }, { "name": "ICSD", "value": "615421" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2252" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Scandium boride (1/2)" ], "chemicalFormula": "ScB2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6605449033823976, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 30.201846193105926, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8410691911111113, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3333333333333334e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 494.0, 50.0, 68.0, 0.0, 0.0, 0.0 ], [ 50.0, 494.0, 68.0, 0.0, 0.0, 0.0 ], [ 68.0, 68.0, 371.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 183.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 183.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 222.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.1, -0.2, -0.4, 0.0, 0.0, -0.0 ], [ -0.2, 2.1, -0.4, 0.0, 0.0, -0.0 ], [ -0.4, -0.4, 2.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.5, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 5.5, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 4.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 191.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 194.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 190.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 193.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 193.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 196.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc1B2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.2107528, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2252.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22522", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22522" }, { "name": "ICSD", "value": "87198" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22522" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium copper silicide (1/1/1)" ], "chemicalFormula": "ZrSiCu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.436060019763977, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 188.7109030907083, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6675599733333328, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 245.0, 85.0, 97.0, 0.0, 0.0, 0.0 ], [ 85.0, 230.0, 117.0, 0.0, 0.0, 0.0 ], [ 97.0, 117.0, 246.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 110.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 90.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 88.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.1, -1.1, -1.5, 0.0, 0.0, 0.0 ], [ -1.1, 6.0, -2.4, 0.0, 0.0, 0.0 ], [ -1.5, -2.4, 5.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 147.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 147.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4Si4Cu4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.30315356, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22522.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22524", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22524" }, { "name": "ICSD", "value": "160452" }, { "name": "ICSD", "value": "160453" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22524" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium(IV) diphosphate(V) - HT" ], "chemicalFormula": "CeP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9529449177557763, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 706.4239198898335, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1289511807440484, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5859, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -310.69137065, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22524.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22528", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22528" }, { "name": "ICSD", "value": "81542" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22528" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium chromium tetraboride" ], "chemicalFormula": "ThCrB4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.482472743918347, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 256.2734424642422, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5764307744444442, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002549359687499475, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07708382083333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Th4Cr4B16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -188.89270088, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22528.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22529", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22529" }, { "name": "ICSD", "value": "391422" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22529" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium gold indide (1/1/1)" ], "chemicalFormula": "SrInAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.139455464814821, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 325.9317947824506, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6602317250000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4In4Au4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.64175646, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22529.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22530", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22530" }, { "name": "ICSD", "value": "15093" }, { "name": "ICSD", "value": "30399" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22530" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum ytterbium oxide", "Lanthanum ytterbate" ], "chemicalFormula": "YbLaO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.773445448783016, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 307.5601301073794, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2918538672500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11499331087499876, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20640979499999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4La4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -142.45359662, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22530.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22531", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22531" }, { "name": "ICSD", "value": "172405" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22531" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium gadolinium niobate", "Perovskite, double" ], "chemicalFormula": "Ba2GdNbO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.502232096714447, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 158.541529320613, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7873990742499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6442546510000007, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.71, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09622207, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Gd1Nb1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.34270117, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22531.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22532", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22532" }, { "name": "ICSD", "value": "95184" }, { "name": "ICSD", "value": "95185" }, { "name": "ICSD", "value": "95186" }, { "name": "ICSD", "value": "88115" }, { "name": "ICSD", "value": "95188" }, { "name": "ICSD", "value": "95189" }, { "name": "ICSD", "value": "95190" }, { "name": "ICSD", "value": "95187" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22532" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium titanium silicide (1/1/1)" ], "chemicalFormula": "TbTiSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.256297435586018, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.681991424299, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6466694477777786, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0018424322592585085, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04914046666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb2Ti2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.7803034, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22532.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22534", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22534" }, { "name": "ICSD", "value": "50343" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22534" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium ruthenate(IV)" ], "chemicalFormula": "SrRuO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.405536739203149, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 356.8509278281688, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6714378047500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5348591334999862, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0026000000000001577, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.027545140000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4Ru4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -128.03086782, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22534.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22535", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22535" }, { "name": "ICSD", "value": "161702" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22535" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead hafnate - HT" ], "chemicalFormula": "HfPbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.036048681193831, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 71.75693926514181, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9791737997500007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03962768149999896, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4163000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 322.0, 90.0, 90.0, 0.0, 0.0, 0.0 ], [ 90.0, 322.0, 90.0, 0.0, 0.0, 0.0 ], [ 90.0, 90.0, 322.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 73.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 73.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 73.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.5, -0.8, -0.8, 0.0, 0.0, 0.0 ], [ -0.8, 3.5, -0.8, 0.0, 0.0, 0.0 ], [ -0.8, -0.8, 3.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 167.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 167.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 167.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 90.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf1Pb1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.24980072, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22535.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22536", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22536" }, { "name": "ICSD", "value": "23466" }, { "name": "ICSD", "value": "600610" }, { "name": "ICSD", "value": "654047" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22536" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium sulfide (3/5)", "Uranium(III/IV) sulfide (3/5)" ], "chemicalFormula": "U3S5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.779417924630899, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 661.5448646408926, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8554720716015636, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9857837625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U12S20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -264.19553655, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22536.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22537", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22537" }, { "name": "ICSD", "value": "76823" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22537" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium tin carbide (3/1/1)" ], "chemicalFormula": "Er3SnC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.134640825640994, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 171.20595616667416, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4900493342499992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.988278562596491, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00224602, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er3Sn1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.49376004, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22537.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22538", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22538" }, { "name": "ICSD", "value": "47104" }, { "name": "ICSD", "value": "10062" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22538" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octalithium hexaoxoplumbate" ], "chemicalFormula": "Li8PbO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.136498097956309, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.0048596678127, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9881353731666669, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00031127733333313756, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3403, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li8Pb1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.19244612, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22538.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22539", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22539" }, { "name": "ICSD", "value": "621640" }, { "name": "ICSD", "value": "84529" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22539" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium(II) nickel antimonide", "Cerium nickel antimonide (1/1/2)" ], "chemicalFormula": "CeNiSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.015373120189222, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 183.27410928693928, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7346986049999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004400000000000404, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00027195, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Ni2Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.80978466, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22539.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2254", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2254" }, { "name": "ICSD", "value": "247304" }, { "name": "ICSD", "value": "94485" }, { "name": "ICSD", "value": "161790" }, { "name": "ICSD", "value": "84375" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2254" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium oxide - kappa", "Alumina kappa" ], "chemicalFormula": "Al2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6578773624024037, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 370.2927188663774, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.42524945475, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01690661800000015, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8274, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Al16O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -298.57563624, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2254.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22540", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22540" }, { "name": "ICSD", "value": "76048" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22540" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium gallate" ], "chemicalFormula": "CeGaO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.980294108912202, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 85.96855858682966, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2504680937500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8788490948181797, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19380774, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Ga1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.92318626, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22540.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22541", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22541" }, { "name": "ICSD", "value": "643120" }, { "name": "ICSD", "value": "643109" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22541" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese nickel antimonide (1/1/1)" ], "chemicalFormula": "MnNiSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.560947052138824, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 51.69678525686284, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11403826287356367, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3218388833333341, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0786500666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn1Ni1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.71870113, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22541.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22542", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22542" }, { "name": "ICSD", "value": "56411" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22542" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium lead carbide (3/1/1)" ], "chemicalFormula": "Tm3PbC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.655081337048767, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 113.14539546853759, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5590299647500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm3Pb1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.16065069, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22542.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22543", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22543" }, { "name": "ICSD", "value": "71482" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22543" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead strontium gadolinium copper oxide (2/2/1/3/8)" ], "chemicalFormula": "Sr2GdCu3(PbO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.455857844744015, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 237.30907719435135, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.068433335937499, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020853403632813183, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.43698489375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Sr2Gd1Cu3Pb2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.1251393, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22543.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22545", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22545" }, { "name": "ICSD", "value": "102378" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22545" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt europium gallium (2/1/3)" ], "chemicalFormula": "EuGa3Co2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.900099843898533, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.36381715341622, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.40132880000000054, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0032000000000005357, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1722405666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2Ga6Co4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.06435522, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22545.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22546", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22546" }, { "name": "ICSD", "value": "43896" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22546" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt rhodium arsenide (1/1/1)" ], "chemicalFormula": "CoAsRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.891076657606336, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 158.99166426643987, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.312352726666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02150096708333482, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11417045833333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 245.0, 156.0, 154.0, 0.0, 0.0, 0.0 ], [ 156.0, 306.0, 154.0, 0.0, 0.0, 0.0 ], [ 154.0, 154.0, 282.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 60.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 75.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 59.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.3, -2.4, -2.7, 0.0, 0.0, 0.0 ], [ -2.4, 5.3, -1.6, 0.0, -0.0, 0.0 ], [ -2.7, -1.6, 5.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.6, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 13.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 195.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 194.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 196.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co4As4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.21780288, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22546.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22548", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22548" }, { "name": "ICSD", "value": "78822" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22548" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium cobalt boride (2/1/10)" ], "chemicalFormula": "Th2CoB10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.957435121260554, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 263.40100054409083, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6203549482051286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Th4Co2B20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -193.56761741, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22548.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22550", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22550" }, { "name": "ICSD", "value": "72162" }, { "name": "ICSD", "value": "93466" }, { "name": "ICSD", "value": "93463" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22550" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Didysprosium barium copper oxide" ], "chemicalFormula": "BaDy2CuO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.949679706882783, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 506.2194972183448, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0975337976388886, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03005286583332989, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11213476666666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Dy8Cu4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -257.07178153, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22550.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22551", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22551" }, { "name": "ICSD", "value": "89832" }, { "name": "ICSD", "value": "171056" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22551" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilead bis(phosphato(V))dioxouranate", "Dilead dioxouranium(VI) bis(phosphate(V))", "Parsonsite" ], "chemicalFormula": "UP2(PbO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.023774297010967, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 482.06525192987937, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7866038719126984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7665999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "U2P4Pb4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -227.27285033, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22551.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22555", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22555" }, { "name": "ICSD", "value": "650232" }, { "name": "ICSD", "value": "600681" }, { "name": "ICSD", "value": "105914" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22555" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium sulfide (1/2)", "Rhodium(II) persulfide", "Rhodium disulfide" ], "chemicalFormula": "RhS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.767210782152621, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 192.3764949233689, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8130368877083338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.825e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rh4S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.86879662, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22555.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22556", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22556" }, { "name": "ICSD", "value": "77557" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22556" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium thulium carbide (1/3/1)" ], "chemicalFormula": "Tm3TlC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.091994192352861, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 169.33123731910774, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6389970212500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8421495783333333, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.719999999999999e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm3Tl1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.83708071, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22556.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22558", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22558" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22558" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "TiSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.295703002145245, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.72011699720183, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.528251253333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2397999987499997, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.1e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ti2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.760015, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22558.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22559", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22559" }, { "name": "ICSD", "value": "604293" }, { "name": "ICSD", "value": "73031" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22559" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium ruthenium silicide (1/2/2)" ], "chemicalFormula": "Pu(SiRu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.872077850197705, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.49153041572971, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7056484093750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0269918, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pu1Si2Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.24446099, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22559.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22561", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22561" }, { "name": "ICSD", "value": "69097" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22561" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium catena-dicarbidorhenate(II)" ], "chemicalFormula": "Pr2ReC2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.67434626949413, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 376.76970196879023, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23211626049999978, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr8Re4C8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.44724448, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22561.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22562", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22562" }, { "name": "ICSD", "value": "69042" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22562" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium sulfide" ], "chemicalFormula": "YS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.582486040045474, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 155.56855031666748, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.11792400203125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20884096000000074, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.000112325, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Y2S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.33700312, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22562.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22563", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22563" }, { "name": "ICSD", "value": "30073" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22563" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium trilutetium sulfide" ], "chemicalFormula": "Gd(LuS2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.484759017019468, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 447.8838349116409, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4669863029375008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0491999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6999818600000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2Lu6S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -146.26868192, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22563.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22565", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22565" }, { "name": "ICSD", "value": "108593" }, { "name": "ICSD", "value": "76203" }, { "name": "ICSD", "value": "41149" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22565" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese rhenium silicon (1/1/1)", "Manganese rhodium silicide (1/1/1)", "Rhodium manganese silicide (1/1/1)" ], "chemicalFormula": "MnSiRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.423402642589925, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 166.36167031842123, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5805923021264358, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1702009416666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 174.0, 106.0, 115.0, 0.0, 0.0, 0.0 ], [ 106.0, 294.0, 137.0, 0.0, 0.0, 0.0 ], [ 115.0, 137.0, 243.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 80.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 95.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 68.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.9, -1.7, -3.3, 0.0, 0.0, 0.0 ], [ -1.7, 4.9, -2.0, 0.0, 0.0, 0.0 ], [ -3.3, -2.0, 6.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 154.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 148.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 159.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn4Si4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.70297986, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22565.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22566", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22566" }, { "name": "ICSD", "value": "25354" }, { "name": "ICSD", "value": "108557" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22566" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Thallium indium sulfide - HP II", "Indium thallium sulfide (1/1/2) - HP, HT" ], "chemicalFormula": "TlInS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.386764054691825, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 99.66495361918322, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8539991245312502, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013172653437500514, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6884000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 82.0, 36.0, 29.0, 4.0, 0.0, 0.0 ], [ 36.0, 82.0, 29.0, -4.0, 0.0, 0.0 ], [ 29.0, 29.0, 72.0, 0.0, 0.0, 0.0 ], [ 4.0, -4.0, 0.0, 22.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.0, 4.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.0, 23.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 16.6, -6.1, -4.2, -4.6, 0.0, 0.0 ], [ -6.1, 16.6, -4.2, 4.6, 0.0, 0.0 ], [ -4.2, -4.2, 17.1, 0.0, 0.0, 0.0 ], [ -4.6, 4.6, 0.0, 48.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 48.2, -9.3 ], [ 0.0, 0.0, 0.0, 0.0, -9.3, 45.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Tl1In1S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.43310458, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22566.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22568", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22568" }, { "name": "ICSD", "value": "635616" }, { "name": "ICSD", "value": "635617" }, { "name": "ICSD", "value": "635619" }, { "name": "ICSD", "value": "635624" }, { "name": "ICSD", "value": "635625" }, { "name": "ICSD", "value": "635626" }, { "name": "ICSD", "value": "635628" }, { "name": "ICSD", "value": "635631" }, { "name": "ICSD", "value": "635634" }, { "name": "ICSD", "value": "635603" }, { "name": "ICSD", "value": "635604" }, { "name": "ICSD", "value": "104021" }, { "name": "ICSD", "value": "635636" }, { "name": "ICSD", "value": "635607" }, { "name": "ICSD", "value": "104020" }, { "name": "ICSD", "value": "635610" }, { "name": "ICSD", "value": "635643" }, { "name": "ICSD", "value": "635646" }, { "name": "ICSD", "value": "635605" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22568" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gallium vanadium (1/3)" ], "chemicalFormula": "V3Ga", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.7265396018653, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.87782943217044, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17500077874999942, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1699693875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 264.0, 120.0, 120.0, 0.0, 0.0, 0.0 ], [ 120.0, 264.0, 120.0, 0.0, 0.0, 0.0 ], [ 120.0, 120.0, 264.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.3, -1.7, -1.7, 0.0, 0.0, 0.0 ], [ -1.7, 5.3, -1.7, 0.0, 0.0, 0.0 ], [ -1.7, -1.7, 5.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 41.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 41.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 168.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 168.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 168.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V6Ga2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.92817502, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22568.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22569", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22569" }, { "name": "ICSD", "value": "85579" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22569" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium phosphate(V) - beta" ], "chemicalFormula": "InPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.500259178178792, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 309.63852260059156, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.49431555718254, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0018599366666673944, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7239, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.10235656, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22569.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22570", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22570" }, { "name": "ICSD", "value": "109097" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22570" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium magnesium (2/5)" ], "chemicalFormula": "Mg5In2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5401228213902054, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 329.43292504653346, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08168054999999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01352159357142857, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mg10In4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.96572881, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22570.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22573", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22573" }, { "name": "ICSD", "value": "613334" }, { "name": "ICSD", "value": "44183" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22573" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt terbium boride (1/4/13)", "Terbium cobalt boride (4/1/13)" ], "chemicalFormula": "Tb4CoB13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.416280096465206, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 374.00014142013913, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45853138240740776, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12690413513889265, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.111111111111111e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mnc", "name": "Space Group" }, { "scalars": 128, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb8Co2B26", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -241.38206923, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22573.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22574", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22574" }, { "name": "ICSD", "value": "29260" }, { "name": "ICSD", "value": "639127" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22574" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury lead phosphide (1/1/14)" ], "chemicalFormula": "HgP14Pb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.792974872292871, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1473.4767682560873, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.02002020208333466, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2948000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg4P56Pb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -319.9867884, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22574.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22575", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22575" }, { "name": "ICSD", "value": "611362" }, { "name": "ICSD", "value": "16411" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22575" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium arsenide", "Scandium arsenide (3/2)" ], "chemicalFormula": "Sc3As2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.553848619479654, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 415.27387488463467, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1543038675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012721961250000469, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01578968, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sc12As8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -136.31654627, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22575.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22577", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22577" }, { "name": "ICSD", "value": "30712" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22577" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilead sulfate(VI) dioxide - beta" ], "chemicalFormula": "Pb3SO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.4323840051575285, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 387.0546072103988, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8238902196562499, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025439385083343424, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8022, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb6S2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -116.40635671, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22577.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2258", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2258" }, { "name": "ICSD", "value": "151364" }, { "name": "ICSD", "value": "150666" }, { "name": "ICSD", "value": "40351" }, { "name": "ICSD", "value": "655034" }, { "name": "ICSD", "value": "42587" }, { "name": "ICSD", "value": "611743" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2258" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gold copper (1/3)", "Gold cupride (1/3) - HT", "Copper gold (3/1)", "Gold copper (1/3) - ordered", "Auricupride" ], "chemicalFormula": "Cu3Au", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.974620811849126, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 53.749716412317866, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.035250669999999484, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 178.0, 123.0, 123.0, 0.0, 0.0, 0.0 ], [ 123.0, 178.0, 123.0, 0.0, 0.0, 0.0 ], [ 123.0, 123.0, 178.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 68.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 68.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 68.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.9, -5.3, -5.3, 0.0, 0.0, 0.0 ], [ -5.3, 12.9, -5.3, 0.0, 0.0, 0.0 ], [ -5.3, -5.3, 12.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.05, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cu3Au1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.71166421, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2258.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22580", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22580" }, { "name": "ICSD", "value": "103902" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22580" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium nickel zirconium (1/2/1)" ], "chemicalFormula": "ZrGaNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.059958210743916, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.34323874207423, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5288946112499993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr1Ga1Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.24960993, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22580.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22582", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22582" }, { "name": "ICSD", "value": "99075" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22582" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium manganese gallium silicide (3/3/2/1)" ], "chemicalFormula": "Tb3Mn3Ga2Si", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.7009768222741695, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 174.46852273096843, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3350141749042134, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13349530302681956, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8274177333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tb3Mn3Ga2Si1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.86011855, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22582.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22583", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22583" }, { "name": "ICSD", "value": "91755" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22583" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium indium heptathiodiphosphate(V)" ], "chemicalFormula": "KInP2S7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.507045811883851, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 291.6446685717058, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9343961049661796, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0423, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2", "name": "Space Group" }, { "scalars": 5, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K1In1P2S7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.16010404, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22583.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22585", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22585" }, { "name": "ICSD", "value": "637674" }, { "name": "ICSD", "value": "44860" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22585" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium germanide (2/1)", "Germanium rhodium (1/2)" ], "chemicalFormula": "GeRh2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.725982279004402, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.43314824282538, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.466903658333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ge4Rh8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.88784008, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22585.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22587", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22587" }, { "name": "ICSD", "value": "52811" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22587" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium diindium selenide - HP, HT" ], "chemicalFormula": "Cd(InSe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.633233756779795, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 387.85785084992386, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5499853913392856, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.035756959285714096, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4579000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3857142857142857e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cd2In4Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.33074575, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22587.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22589", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22589" }, { "name": "ICSD", "value": "106680" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22589" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron tin titanium (1/1/1)" ], "chemicalFormula": "TiFeSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.125184722230055, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.298652960819226, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41315542444444375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7112783021666678, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4357997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti1Fe1Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.12926681, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22589.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22592", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22592" }, { "name": "ICSD", "value": "164544" }, { "name": "ICSD", "value": "164545" }, { "name": "ICSD", "value": "32002" }, { "name": "ICSD", "value": "164546" }, { "name": "ICSD", "value": "51620" }, { "name": "ICSD", "value": "161826" }, { "name": "ICSD", "value": "1360" }, { "name": "ICSD", "value": "95714" }, { "name": "ICSD", "value": "164547" }, { "name": "ICSD", "value": "167254" }, { "name": "ICSD", "value": "156375" }, { "name": "ICSD", "value": "91096" }, { "name": "ICSD", "value": "91097" }, { "name": "ICSD", "value": "246526" }, { "name": "ICSD", "value": "164543" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22592" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium copper titanate (0.25/0.75/1)", "Calcium tricopper tetratitanium oxide", "Calcium tricopper tetratitanate", "Calcium tricuprotetratitanate", "Calcium tricopper tetrakis(titanate)", "Calcium copper titanium oxide (0.5/1.5/2/6)" ], "chemicalFormula": "CaTi4(CuO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.923537684271453, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 207.14058593138287, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7132093500833343, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05352945456249181, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14960234, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 371.0, 119.0, 119.0, -0.0, -0.0, 0.0 ], [ 119.0, 371.0, 119.0, 0.0, -0.0, 0.0 ], [ 119.0, 119.0, 371.0, 0.0, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, 95.0, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, 95.0, -0.0 ], [ 0.0, 0.0, 0.0, -0.0, -0.0, 95.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.2, -0.8, -0.8, -0.0, 0.0, -0.0 ], [ -0.8, 3.2, -0.8, -0.0, -0.0, -0.0 ], [ -0.8, -0.8, 3.2, -0.0, 0.0, 0.0 ], [ -0.0, -0.0, -0.0, 10.5, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, -0.0, 10.5, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, -0.0, 10.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 203.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 203.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 203.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca1Ti4Cu3O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -150.9507332, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22592.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22594", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22594" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22594" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Ba2LuIrO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.406837344913548, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 291.47768374369133, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.82586615625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0049000000000001265, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.203897685, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Lu2Ir2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.80868271, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22594.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22595", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22595" }, { "name": "ICSD", "value": "611393" }, { "name": "ICSD", "value": "66946" }, { "name": "ICSD", "value": "42485" }, { "name": "ICSD", "value": "87141" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22595" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium arsenide selenide (1/1/1)" ], "chemicalFormula": "UAsSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.789952984594972, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 132.94908697273664, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9614387011979181, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8092073333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2As2Se2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.65244873, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22595.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22596", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22596" }, { "name": "ICSD", "value": "417632" }, { "name": "ICSD", "value": "24176" }, { "name": "ICSD", "value": "654946" }, { "name": "ICSD", "value": "108895" }, { "name": "ICSD", "value": "159359" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22596" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel lead sulfide (3/2/2)", "Shandite", "Lead nickel sulfide (2/3/2)" ], "chemicalFormula": "Ni3(PbS)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.571940909675757, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 126.80975366461216, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5156068868750003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4285714285714284e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni3Pb2S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.26978059, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22596.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22597", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22597" }, { "name": "ICSD", "value": "28648" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22597" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium trinitrocadmate" ], "chemicalFormula": "RbCd(NO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.578924303203994, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.2790192554371, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11915921769454614, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0687801224878442, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3636364, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm3", "name": "Space Group" }, { "scalars": 200, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb1Cd1N3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.44731035, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22597.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22598", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22598" }, { "name": "ICSD", "value": "640179" }, { "name": "ICSD", "value": "33649" }, { "name": "ICSD", "value": "181833" }, { "name": "ICSD", "value": "169420" }, { "name": "ICSD", "value": "169423" }, { "name": "ICSD", "value": "41265" }, { "name": "ICSD", "value": "169426" }, { "name": "ICSD", "value": "14387" }, { "name": "ICSD", "value": "14388" }, { "name": "ICSD", "value": "169429" }, { "name": "ICSD", "value": "169432" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22598" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium oxide", "Diindium trioxide - C-type", "Diindium trioxide" ], "chemicalFormula": "In2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.748499191875616, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 546.5184264444621, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0272634360000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9324000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia3", "name": "Space Group" }, { "scalars": 206, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 223.0, 106.0, 106.0, 0.0, 0.0, 0.0 ], [ 106.0, 223.0, 106.0, 0.0, 0.0, 0.0 ], [ 106.0, 106.0, 223.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 57.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 57.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 57.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 6.4, -2.1, -2.1, 0.0, -0.0, -0.0 ], [ -2.1, 6.4, -2.1, -0.0, 0.0, -0.0 ], [ -2.1, -2.1, 6.4, -0.0, -0.0, 0.0 ], [ 0.0, -0.0, -0.0, 17.6, -0.0, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, 17.6, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, -0.0, 17.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 145.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 145.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 145.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In16O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -226.23325053, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22598.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-226", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-226" }, { "name": "ICSD", "value": "109377" }, { "name": "ICSD", "value": "15012" }, { "name": "ICSD", "value": "633270" }, { "name": "ICSD", "value": "633254" }, { "name": "ICSD", "value": "633287" }, { "name": "ICSD", "value": "633288" }, { "name": "ICSD", "value": "633289" }, { "name": "ICSD", "value": "41995" }, { "name": "ICSD", "value": "152784" }, { "name": "ICSD", "value": "633293" }, { "name": "ICSD", "value": "53935" }, { "name": "ICSD", "value": "633273" }, { "name": "ICSD", "value": "52372" }, { "name": "ICSD", "value": "10422" }, { "name": "ICSD", "value": "53529" }, { "name": "ICSD", "value": "43716" }, { "name": "ICSD", "value": "633274" }, { "name": "ICSD", "value": "316" }, { "name": "ICSD", "value": "656511" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-226" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron sulfide (1/1.98)", "Iron persulfide", "Pyrite", "Iron sulfide (1/2)" ], "chemicalFormula": "FeS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.050092826854649, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 157.79761986755975, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.940917427708334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007088296666666771, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4562000000000008, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 388.0, 25.0, 25.0, 0.0, 0.0, 0.0 ], [ 25.0, 388.0, 25.0, 0.0, 0.0, 0.0 ], [ 25.0, 25.0, 388.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 111.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 111.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 111.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.6, -0.2, -0.2, 0.0, 0.0, 0.0 ], [ -0.2, 2.6, -0.2, 0.0, 0.0, 0.0 ], [ -0.2, -0.2, 2.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 135.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 139.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe4S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.85047402, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-226.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2260", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2260" }, { "name": "ICSD", "value": "633189" }, { "name": "ICSD", "value": "633191" }, { "name": "ICSD", "value": "168777" }, { "name": "ICSD", "value": "150640" }, { "name": "ICSD", "value": "181721" }, { "name": "ICSD", "value": "659004" }, { "name": "ICSD", "value": "42589" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2260" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tetraferroplatinum", "Iron platinum (1/1)" ], "chemicalFormula": "FePt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.814625086851526, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 28.126082736810137, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23952202999999983, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6291886, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 364.0, 77.0, 157.0, 0.0, 0.0, 0.0 ], [ 77.0, 364.0, 157.0, 0.0, 0.0, 0.0 ], [ 157.0, 157.0, 303.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 112.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 112.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 53.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.5, 0.0, -1.9, 0.0, 0.0, 0.0 ], [ 0.0, 3.5, -1.9, 0.0, 0.0, 0.0 ], [ -1.9, -1.9, 5.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 201.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 201.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 201.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.69, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe1Pt1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.99491644, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2260.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22600", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22600" }, { "name": "ICSD", "value": "41678" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22600" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium phosphide (3/2)" ], "chemicalFormula": "Sc3P2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.455633198991663, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 378.30334489447404, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2862430297380953, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sc12P8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.93221653, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22600.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22601", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22601" }, { "name": "ICSD", "value": "75730" }, { "name": "ICSD", "value": "75731" }, { "name": "ICSD", "value": "75732" }, { "name": "ICSD", "value": "75733" }, { "name": "ICSD", "value": "75734" }, { "name": "ICSD", "value": "75735" }, { "name": "ICSD", "value": "75736" }, { "name": "ICSD", "value": "75737" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22601" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury dibarium dicalcium tricopper oxide", "Mercury dibarium dicalcium tricopper octaoxide" ], "chemicalFormula": "Ba2Ca2Cu3HgO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.894777436856418, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 246.21220434408218, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0577108737499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007545832499993743, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03230000000000022, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ba2Ca2Cu3Hg1O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.24040085, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22601.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22602", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22602" }, { "name": "ICSD", "value": "408882" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22602" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium gold indium (1/1/2)" ], "chemicalFormula": "CaIn2Au", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.920340936409853, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 195.68381076539688, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5383391299999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2In4Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.73881298, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22602.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22604", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22604" }, { "name": "ICSD", "value": "417952" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22604" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium hexafluoroarsenate" ], "chemicalFormula": "InAsF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8096004403161747, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 132.39066045357208, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4291149177674995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24953651687500056, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3845, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In1As1F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.33585339, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22604.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22605", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22605" }, { "name": "ICSD", "value": "619712" }, { "name": "ICSD", "value": "619713" }, { "name": "ICSD", "value": "619716" }, { "name": "ICSD", "value": "42022" }, { "name": "ICSD", "value": "619718" }, { "name": "ICSD", "value": "619719" }, { "name": "ICSD", "value": "600744" }, { "name": "ICSD", "value": "619722" }, { "name": "ICSD", "value": "39416" }, { "name": "ICSD", "value": "78554" }, { "name": "ICSD", "value": "52795" }, { "name": "ICSD", "value": "619710" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22605" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium dichromium tetraselenide", "Cadmium dichromium selenide", "Cadmium chromium(III) selenide (1/2/4)", "Cadmium chromium selenide (1/2/4)" ], "chemicalFormula": "Cr2CdSe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.4921689903483095, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 321.84390195959236, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5578549956249991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33000000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8566736714285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4Cd2Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.10889049, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22605.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22607", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22607" }, { "name": "ICSD", "value": "25647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22607" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Zinc diindium selenide" ], "chemicalFormula": "Zn(InSe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.106033185913453, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 198.6666129694597, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6034607406250002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9929000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 42.0, 20.0, 16.0, 0.0, 0.0, 0.0 ], [ 20.0, 42.0, 16.0, -0.0, 0.0, -0.0 ], [ 16.0, 16.0, 26.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 22.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 22.0, 0.0 ], [ 0.0, -0.0, -0.0, 0.0, 0.0, 26.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 34.9, -11.7, -14.2, 0.0, -0.0, -0.2 ], [ -11.7, 34.9, -14.2, 0.0, 0.0, 0.2 ], [ -14.2, -14.2, 56.1, -0.0, -0.0, -0.0 ], [ 0.0, 0.0, -0.0, 44.6, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 0.0, 44.6, -0.0 ], [ -0.2, 0.2, -0.0, -0.0, -0.0, 38.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 0.6, 0.8 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.10833, -0.059895, 0.0 ], [ 0.0, 0.0, 0.0, 0.059895, -0.10833, 0.0 ], [ -0.03348, 0.03348, 0.0, 0.0, 0.0, -0.13696 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.076914, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Zn1In2Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.89751573, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22607.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22609", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22609" }, { "name": "ICSD", "value": "78987" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22609" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Europium(II) dicadmium phosphide" ], "chemicalFormula": "Eu(CdP)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.198564327446614, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 117.53271468420722, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6049021282380955, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.39925622, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 111.0, 34.0, 31.0, -2.0, -0.0, 0.0 ], [ 34.0, 111.0, 31.0, 2.0, 0.0, 0.0 ], [ 31.0, 31.0, 85.0, 0.0, -0.0, 0.0 ], [ -2.0, 2.0, 0.0, 33.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 33.0, -2.0 ], [ 0.0, 0.0, 0.0, 0.0, -2.0, 39.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.6, -2.4, -3.0, 0.8, 0.0, -0.0 ], [ -2.4, 10.6, -3.0, -0.8, -0.0, -0.0 ], [ -3.0, -3.0, 13.9, -0.0, -0.0, 0.0 ], [ 0.8, -0.8, 0.0, 30.2, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, 30.2, 1.5 ], [ -0.0, -0.0, 0.0, -0.0, 1.5, 25.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Eu1Cd2P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.97515298, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22609.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22610", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22610" }, { "name": "ICSD", "value": "104980" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22610" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese tin tungsten (2/1/1)" ], "chemicalFormula": "Mn2SnW", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.061781942306615, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.77847417210752, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16801406431034493, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16801406431034493, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2Sn1W1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.61531706, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22610.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22611", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22611" }, { "name": "ICSD", "value": "160047" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22611" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper(I) diiron indium selenide" ], "chemicalFormula": "InFe2CuSe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.240167126729593, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 191.99971006044828, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20260842429687465, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15284131875000018, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.972271475, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "In1Fe2Cu1Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.32129838, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22611.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22612", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22612" }, { "name": "ICSD", "value": "627369" }, { "name": "ICSD", "value": "85126" }, { "name": "ICSD", "value": "169839" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22612" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper iron tin selenide (2/1/1/4)", "Dicopper iron tin tetraselenide", "Dicopper iron tetraselenostannate" ], "chemicalFormula": "FeCu2SnSe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.440950018485958, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 188.4526035394187, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.24991944304687497, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.039832856562500574, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4719233625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe1Cu2Sn1Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.62557247, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22612.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22613", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22613" }, { "name": "ICSD", "value": "42687" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22613" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron niobium sulfide (1/3/6)", "Edgarite" ], "chemicalFormula": "Nb3FeS6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.903923267744993, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 356.86849539734067, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3833212009374996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0032625142499984605, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36693758, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_322", "name": "Space Group" }, { "scalars": 182, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "622", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb6Fe2S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -146.85763597, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22613.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22615", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22615" }, { "name": "ICSD", "value": "611929" }, { "name": "ICSD", "value": "52667" }, { "name": "ICSD", "value": "55941" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22615" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium gold silicide (1/2/2)", "Gold gadolinium silicide (2/1/2)", "Gold gadolinium silicon (2/1/2)" ], "chemicalFormula": "Gd(SiAu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.659386909460181, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 94.6147460023552, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5893044109999991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000600000000000378, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3877278199999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Si2Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.44536924, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22615.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22617", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22617" }, { "name": "ICSD", "value": "105378" }, { "name": "ICSD", "value": "105379" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22617" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel tin yttrium (1/1/1)" ], "chemicalFormula": "YNiSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.159710809563386, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 247.05851194807494, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6840724075000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 145.0, 59.0, 45.0, 0.0, 0.0, 0.0 ], [ 59.0, 137.0, 91.0, 0.0, 0.0, 0.0 ], [ 45.0, 91.0, 147.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 48.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 47.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 46.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.4, -3.3, -0.6, 0.0, 0.0, 0.0 ], [ -3.3, 13.5, -7.4, 0.0, 0.0, 0.0 ], [ -0.6, -7.4, 11.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 21.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 21.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 90.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y4Ni4Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.22861545, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22617.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22618", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22618" }, { "name": "ICSD", "value": "83493" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22618" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium dicopper tetraoxide" ], "chemicalFormula": "Y(CuO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.917119342988724, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 157.15192325090663, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0757906364285708, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1270886, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y2Cu4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.2586917, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22618.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22619", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22619" }, { "name": "ICSD", "value": "22221" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22619" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel phosphide (1/2)" ], "chemicalFormula": "NiP2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.942385914072235, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 162.13136994989836, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3755913562301589, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 344.0, 45.0, 45.0, 0.0, -0.0, -0.0 ], [ 45.0, 344.0, 45.0, 0.0, -0.0, -0.0 ], [ 45.0, 45.0, 344.0, 0.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 73.0, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, 73.0, 0.0 ], [ -0.0, -0.0, -0.0, -0.0, 0.0, 73.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.0, -0.3, -0.3, 0.0, 0.0, 0.0 ], [ -0.3, 3.0, -0.3, -0.0, -0.0, 0.0 ], [ -0.3, -0.3, 3.0, -0.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 13.7, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 13.7, -0.0 ], [ 0.0, 0.0, -0.0, 0.0, -0.0, 13.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 145.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 145.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 145.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 104.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.64, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni4P8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.85709249, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22619.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22620", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22620" }, { "name": "ICSD", "value": "85449" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22620" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium zinc antimonide oxide" ], "chemicalFormula": "CeZnSbO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.867786826094771, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 166.0031452945585, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8182606078125003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02969535515624866, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.252364925, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ce2Zn2Sb2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.68616002, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22620.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22621", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22621" }, { "name": "ICSD", "value": "78719" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22621" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver lanthanum titanate" ], "chemicalFormula": "LaTiAgO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.231574714645062, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 191.13396955524655, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.969720135595238, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0885746175000044, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4649999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.349285714285715e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La2Ti2Ag2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.75327706, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22621.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22622", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22622" }, { "name": "ICSD", "value": "250251" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22622" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium cobalt boride (1/1/4)" ], "chemicalFormula": "YbCoB4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.21299765140561, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 222.5783488189514, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4404638461111124, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.208333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Co4B16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.98241526, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22622.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22623", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22623" }, { "name": "ICSD", "value": "160625" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22623" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium copper germanide (3/4/4)" ], "chemicalFormula": "Ce3(CuGe)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.792964583521772, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.6435405512266, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5498224990909093, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 9.999999999976694e-05, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1584932, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce3Cu4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.75518939, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22623.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22625", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22625" }, { "name": "ICSD", "value": "43041" }, { "name": "ICSD", "value": "625827" }, { "name": "ICSD", "value": "625828" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22625" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dichromium copper telluride", "Copper dichromium telluride" ], "chemicalFormula": "Cr2CuTe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.416375154521303, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 350.8968038876053, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.21100924928571427, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7660895, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4Cu2Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.84529627, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22625.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22626", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22626" }, { "name": "ICSD", "value": "171657" }, { "name": "ICSD", "value": "81855" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22626" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Osmium hexafluoride", "Osmium(VI) fluoride" ], "chemicalFormula": "OsF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.496785877078548, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 449.36081944175845, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0937271528057146, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Os4F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.58726031, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22626.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22627", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22627" }, { "name": "ICSD", "value": "107553" }, { "name": "ICSD", "value": "411437" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22627" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium ruthenium gallide (2/3/5)", "Didysprosium triruthenium nonagallide" ], "chemicalFormula": "Dy2(Ga3Ru)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.764946428760958, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 475.7968503764429, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5410911675000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4Ga18Ru6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -143.70331039, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22627.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22628", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22628" }, { "name": "ICSD", "value": "16339" }, { "name": "ICSD", "value": "16340" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22628" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium nitrate - III", "Cesium nitrate - IV" ], "chemicalFormula": "CsNO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.471116381824277, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 186.48537809363557, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5074851492260002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0042585357777786825, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0696, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2N2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.09045322, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22628.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22629", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22629" }, { "name": "ICSD", "value": "52987" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22629" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt terbium germanide (1/2/2)" ], "chemicalFormula": "Tb2CoGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.253117155810589, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 210.07999778265915, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6115184446666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13299837349999688, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0012999999999996348, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20547213000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Co2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.33286385, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22629.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2263", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2263" }, { "name": "ICSD", "value": "640973" }, { "name": "ICSD", "value": "657997" }, { "name": "ICSD", "value": "104558" }, { "name": "ICSD", "value": "104559" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2263" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iridium scandium (2/1)" ], "chemicalFormula": "ScIr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.005446605184243, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 101.82019627947241, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7432326433333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0027070016666677077, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 318.0, 171.0, 171.0, 0.0, 0.0, 0.0 ], [ 171.0, 318.0, 171.0, 0.0, 0.0, 0.0 ], [ 171.0, 171.0, 318.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 124.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 124.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 124.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.1, -1.8, -1.8, 0.0, 0.0, 0.0 ], [ -1.8, 5.1, -1.8, 0.0, 0.0, 0.0 ], [ -1.8, -1.8, 5.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 220.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 220.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 220.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 104.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc2Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.5866039, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2263.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22630", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22630" }, { "name": "ICSD", "value": "154527" }, { "name": "ICSD", "value": "27183" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22630" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Discandium tetrathioplumbate", "Lead discandium sulfide" ], "chemicalFormula": "Sc2PbS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.609295001444911, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 612.9757105391067, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.897438084821429, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006964849285713726, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6635, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0714285714285715e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc8Pb4S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -174.00347275, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22630.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22631", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22631" }, { "name": "ICSD", "value": "152812" }, { "name": "ICSD", "value": "16894" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22631" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt nitride (2/1)" ], "chemicalFormula": "Co2N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.919344294081373, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.3026590196852, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0548469391266669, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00011125000000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 280.0, 233.0, 174.0, 0.0, 0.0, 0.0 ], [ 233.0, 374.0, 200.0, 0.0, 0.0, 0.0 ], [ 174.0, 200.0, 375.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 88.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 103.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 141.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.9, -4.2, -1.5, 0.0, 0.0, 0.0 ], [ -4.2, 5.9, -1.2, 0.0, 0.0, 0.0 ], [ -1.5, -1.2, 4.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 245.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 240.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 249.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.82, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co4N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.67430827, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22631.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22633", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22633" }, { "name": "ICSD", "value": "29094" }, { "name": "ICSD", "value": "4106" }, { "name": "ICSD", "value": "42484" }, { "name": "ICSD", "value": "22325" }, { "name": "ICSD", "value": "9755" }, { "name": "ICSD", "value": "36253" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22633" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dilead lead(IV) oxide - LT", "Minium", "Minium low", "Dilead lead(IV) oxide" ], "chemicalFormula": "Pb3O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.246423374904428, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 552.2207372513826, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4679779146428567, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.133, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mbc", "name": "Space Group" }, { "scalars": 135, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 101.0, 26.0, 26.0, 0.0, 0.0, 0.0 ], [ 26.0, 42.0, 40.0, 0.0, 0.0, 0.0 ], [ 26.0, 40.0, 42.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 11.8, -3.7, -3.7, 0.0, 0.0, 0.0 ], [ -3.7, 219.3, -204.8, 0.0, 0.0, 0.0 ], [ -3.7, -204.8, 219.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 40.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 59.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 59.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 13.67, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pb12O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.23690875, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22633.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22634", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22634" }, { "name": "ICSD", "value": "91784" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22634" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octapotassium distrontium hexauranate" ], "chemicalFormula": "K4SrU3O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.652413869312917, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 337.8687026603535, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.278152074000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0705, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.375e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Sr1U3O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.32443448, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22634.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22636", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22636" }, { "name": "ICSD", "value": "53861" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22636" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel tantalum germanide (1/1/1)" ], "chemicalFormula": "TaNiGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.087661372514981, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 171.59819546857716, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.43061563416666715, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 305.0, 111.0, 172.0, 0.0, 0.0, 0.0 ], [ 111.0, 294.0, 177.0, 0.0, 0.0, 0.0 ], [ 172.0, 177.0, 278.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 106.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 86.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 62.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.0, -0.0, -3.1, 0.0, 0.0, 0.0 ], [ -0.0, 5.5, -3.5, 0.0, 0.0, 0.0 ], [ -3.1, -3.5, 7.7, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.4, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 11.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 199.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 198.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 200.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.54, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ta4Ni4Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.18065695, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22636.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22637", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22637" }, { "name": "ICSD", "value": "75009" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22637" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium niobium phosphide (1/1/1)" ], "chemicalFormula": "HfNbP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.894289304210925, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 202.9847213485494, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0249585868650801, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 309.0, 80.0, 149.0, 0.0, 0.0, 0.0 ], [ 80.0, 324.0, 121.0, 0.0, 0.0, 0.0 ], [ 149.0, 121.0, 276.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 122.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 129.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 78.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.4, -0.2, -2.3, 0.0, 0.0, 0.0 ], [ -0.2, 3.7, -1.5, 0.0, 0.0, 0.0 ], [ -2.3, -1.5, 5.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 179.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 179.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 179.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf4Nb4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.20061463, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22637.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22639", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22639" }, { "name": "ICSD", "value": "76674" }, { "name": "ICSD", "value": "601796" }, { "name": "ICSD", "value": "76677" }, { "name": "ICSD", "value": "603550" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22639" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel uranium phosphide (2/1/2)" ], "chemicalFormula": "U(NiP)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.008074581753313, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.24887385581569, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7591316162380963, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00149332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Ni2P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.45463162, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22639.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2264", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2264" }, { "name": "ICSD", "value": "630594" }, { "name": "ICSD", "value": "42380" }, { "name": "ICSD", "value": "42381" }, { "name": "ICSD", "value": "630607" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2264" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium germanide (1/1) - LT", "Erbium germanide (1/1)", "Erbium germanide (1/1) - HT" ], "chemicalFormula": "ErGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.95771125496402, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 88.94272549547125, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8517982100000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.79199705, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2264.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22640", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22640" }, { "name": "ICSD", "value": "260320" }, { "name": "ICSD", "value": "260321" }, { "name": "ICSD", "value": "260322" }, { "name": "ICSD", "value": "260323" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22640" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium triiron(II) iron(I) arsenide" ], "chemicalFormula": "CaFe4As3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.412383599759154, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 505.7170700455593, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3483213325000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024052095624996994, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0032000000000005357, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7391203625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4Fe16As12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -210.41439614, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22640.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22642", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22642" }, { "name": "ICSD", "value": "250208" }, { "name": "ICSD", "value": "250209" }, { "name": "ICSD", "value": "42988" }, { "name": "ICSD", "value": "652232" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22642" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium selenide (2/1)" ], "chemicalFormula": "Zr2Se", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.067055967662819, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 737.0732484593425, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9308870356423616, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Zr24Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -280.56023734, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22642.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22643", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22643" }, { "name": "ICSD", "value": "62292" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22643" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium cobalt germanide (3/2/4)" ], "chemicalFormula": "Tb3(CoGe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.54169484328531, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.08682018647355, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7209332899999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011666082222226315, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb3Co2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.07944065, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22643.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22645", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22645" }, { "name": "ICSD", "value": "54459" }, { "name": "ICSD", "value": "105652" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22645" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium palladium stannide (1/1/1)", "Palladium praseodymium tin (1/1/1)" ], "chemicalFormula": "PrSnPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.363161798492502, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 290.7129045313642, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.897323861666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008700941666666573, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0325e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr4Sn4Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.61074514, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22645.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22646", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22646" }, { "name": "ICSD", "value": "59475" }, { "name": "ICSD", "value": "417907" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22646" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium palladium (1/2)" ], "chemicalFormula": "InPd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.609694912239819, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.12893774139832, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5306470158333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 188.0, 76.0, 106.0, 0.0, 0.0, 0.0 ], [ 76.0, 199.0, 121.0, 0.0, 0.0, 0.0 ], [ 106.0, 121.0, 163.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 46.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 43.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.5, 0.2, -5.7, 0.0, 0.0, 0.0 ], [ 0.2, 9.1, -6.9, 0.0, 0.0, 0.0 ], [ -5.7, -6.9, 15.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 21.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 23.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 65.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 128.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 128.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 128.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In4Pd8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.63591375, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22646.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22648", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22648" }, { "name": "ICSD", "value": "26721" }, { "name": "ICSD", "value": "171978" }, { "name": "ICSD", "value": "627358" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22648" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper iron tin sulfide (2/1/1/4)", "Dicopper(I) iron(II) tin(IV) sulfide", "Stannite", "Dicopper(I) iron tetrathiostannate" ], "chemicalFormula": "FeCu2SnS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.455292301729662, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 160.2313064023209, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6648101445312502, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04317151187500112, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4909095375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 89.0, 58.0, 57.0, 0.0, 0.0, 0.0 ], [ 58.0, 89.0, 57.0, -0.0, 0.0, 0.0 ], [ 57.0, 57.0, 88.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 34.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 34.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 36.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 23.1, -9.7, -8.6, -0.0, 0.0, 0.0 ], [ -9.7, 23.1, -8.6, 0.0, 0.0, 0.0 ], [ -8.6, -8.6, 22.4, -0.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 29.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 29.4, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 27.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.81, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe1Cu2Sn1S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.84437458, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22648.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2265", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2265" }, { "name": "ICSD", "value": "625376" }, { "name": "ICSD", "value": "102695" }, { "name": "ICSD", "value": "625378" }, { "name": "ICSD", "value": "102694" }, { "name": "ICSD", "value": "102693" }, { "name": "ICSD", "value": "152582" }, { "name": "ICSD", "value": "152583" }, { "name": "ICSD", "value": "152584" }, { "name": "ICSD", "value": "152585" }, { "name": "ICSD", "value": "152586" }, { "name": "ICSD", "value": "152587" }, { "name": "ICSD", "value": "625391" }, { "name": "ICSD", "value": "625387" }, { "name": "ICSD", "value": "625370" }, { "name": "ICSD", "value": "625375" }, { "name": "ICSD", "value": "157055" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2265" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt terbium (2/1) - LT", "Cobalt terbium (2/1)", "Terbium cobalt (1/2)" ], "chemicalFormula": "TbCo2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.908802193961737, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.77074025383202, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18026604055555615, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6213257333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb2Co4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.77515523, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2265.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22652", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22652" }, { "name": "ICSD", "value": "89380" }, { "name": "ICSD", "value": "87500" }, { "name": "ICSD", "value": "87501" }, { "name": "ICSD", "value": "89381" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22652" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron sulfide - III" ], "chemicalFormula": "FeS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.992416255223012, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 292.3254400116983, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6728926736979174, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17361610083333368, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.046019712500000004, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe12S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.2547964, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22652.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22653", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22653" }, { "name": "ICSD", "value": "106697" }, { "name": "ICSD", "value": "605133" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22653" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver europium silicide (2/1/2)" ], "chemicalFormula": "Eu(SiAg)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.062249712596279, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 99.6644108949247, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34681349700000086, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.37030756, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1Si2Ag2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.559846, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22653.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22656", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22656" }, { "name": "ICSD", "value": "420009" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22656" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium platinum indide (1/2/1)" ], "chemicalFormula": "GdInPt2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.097327284542189, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 167.92260420722843, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.94498362625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010899999999999466, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7757338125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2In2Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.4216978, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22656.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22657", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22657" }, { "name": "ICSD", "value": "73032" }, { "name": "ICSD", "value": "604294" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22657" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium rhodium silicide (1/2/2)" ], "chemicalFormula": "Pu(SiRh)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.296000044667228, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 81.60477862085887, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.49189686537499994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1663018296250005, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002400000000001512, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.01727518, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pu1Si2Rh2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.3404913, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22657.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22658", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22658" }, { "name": "ICSD", "value": "624467" }, { "name": "ICSD", "value": "624468" }, { "name": "ICSD", "value": "24213" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22658" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel dicobalt(III) sulfide", "Cobalt tetrathioniccolate", "Siegenite" ], "chemicalFormula": "Co2NiS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.993360649998759, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 202.7352561390383, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8365690358928575, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co4Ni2S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.42186943, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22658.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2266", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2266" }, { "name": "ICSD", "value": "58378" }, { "name": "ICSD", "value": "605965" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2266" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver ytterbium (1/1)", "Silver ytterbium (1/1) - HT" ], "chemicalFormula": "YbAg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.641644837651251, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.37960816669988, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.41972846499999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006261314999999712, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.35e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb1Ag1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.19983587, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2266.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22660", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22660" }, { "name": "ICSD", "value": "202429" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22660" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver indium dioxide" ], "chemicalFormula": "InAgO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.868134053481839, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 61.576310509036475, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.417629748125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21189999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In1Ag1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.69029266, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22660.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22661", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22661" }, { "name": "ICSD", "value": "202185" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22661" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver indium phosphorus sulfide (.5/.5/1/3)" ], "chemicalFormula": "InAg(PS3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2493497591737834, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 487.5538299353618, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7192658630565483, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1379000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2700000000000001e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31c", "name": "Space Group" }, { "scalars": 163, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "In2Ag2P4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.68566108, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22661.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22662", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22662" }, { "name": "ICSD", "value": "156263" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22662" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium platinum gallium (1/1/1)" ], "chemicalFormula": "TiGaPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.147468072054311, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 93.1525155719189, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8185034722222232, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 295.0, 144.0, 93.0, 0.0, 0.0, 0.0 ], [ 144.0, 295.0, 93.0, 0.0, 0.0, 0.0 ], [ 93.0, 93.0, 235.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 34.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 34.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 75.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.7, -1.9, -1.1, 0.0, 0.0, 0.0 ], [ -1.9, 4.7, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, -1.1, 5.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 29.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 29.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 163.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 160.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 165.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.99, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2Ga2Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.87864325, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22662.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22664", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22664" }, { "name": "ICSD", "value": "77033" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22664" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium trirhodium monocarbide" ], "chemicalFormula": "HoRh3C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.091419682383743, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 72.70964739682584, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5268222977500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho1Rh3C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.48756859, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22664.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22665", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22665" }, { "name": "ICSD", "value": "653633" }, { "name": "ICSD", "value": "26835" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22665" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Marrite", "Lead silver trithioarsenate(III)" ], "chemicalFormula": "AgAsPbS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.493034466889466, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 587.8927489459326, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5903824195312506, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3834, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1291666666666666e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ag4As4Pb4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.50199676, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22665.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22666", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22666" }, { "name": "ICSD", "value": "51896" }, { "name": "ICSD", "value": "202061" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22666" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium copper ruthenium oxide (1/3/4/12)", "Neodymium(II) tricopper tetraruthenium oxide" ], "chemicalFormula": "NdCu3(RuO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.233080063245004, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 213.76999179854846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.564168359, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03653980816666902, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.175924625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd1Cu3Ru4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -136.21284975, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22666.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22667", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22667" }, { "name": "ICSD", "value": "261040" }, { "name": "ICSD", "value": "98" }, { "name": "ICSD", "value": "261038" }, { "name": "ICSD", "value": "261039" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22667" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron uranium sulfide", "Uranium iron trisulfide" ], "chemicalFormula": "UFeS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.75670453272515, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 167.0102565320951, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.329560162437501, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11952923837499974, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39535016, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Fe2S6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.59284773, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22667.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2267", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2267" }, { "name": "ICSD", "value": "44320" }, { "name": "ICSD", "value": "614458" }, { "name": "ICSD", "value": "614460" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2267" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium boride (1/2)" ], "chemicalFormula": "HoB2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.642412819068392, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 35.84385456331849, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5948309044444441, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3333333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho1B2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.72177516, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2267.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22670", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22670" }, { "name": "ICSD", "value": "85995" }, { "name": "ICSD", "value": "86109" }, { "name": "ICSD", "value": "86110" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22670" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium rhodium germanide (1/1/1)" ], "chemicalFormula": "HoGeRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.009030234318423, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 225.94530640176052, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9933126674999985, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho4Ge4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.12865955, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22670.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22671", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22671" }, { "name": "ICSD", "value": "1857" }, { "name": "ICSD", "value": "655511" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22671" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium oxide (7/12)" ], "chemicalFormula": "Pr7O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.077278557841601, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 321.96812404929875, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.424136068684211, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0322027721381577, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029100000000000126, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16204696842105262, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr7O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -149.30632377, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22671.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22672", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22672" }, { "name": "ICSD", "value": "76769" }, { "name": "ICSD", "value": "617324" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22672" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium carbide (1/1)" ], "chemicalFormula": "CeC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.218982004134263, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 34.99278792059897, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.054361899375000355, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15713662875, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.27449994, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22672.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22673", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22673" }, { "name": "ICSD", "value": "628019" }, { "name": "ICSD", "value": "102996" }, { "name": "ICSD", "value": "102997" }, { "name": "ICSD", "value": "102998" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22673" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper indium manganese (2/1/1)" ], "chemicalFormula": "MnInCu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.35327921698861, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 59.01008688213847, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06969568465517284, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0785262947209624, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.927996125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn1In1Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.7997548, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22673.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22678", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22678" }, { "name": "ICSD", "value": "52904" }, { "name": "ICSD", "value": "409587" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22678" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium antimonide (2/1)" ], "chemicalFormula": "Ce2Sb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.7344497164545345, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.61043420077317, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7391116216666672, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07984688333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce4Sb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.44453913, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22678.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22679", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22679" }, { "name": "ICSD", "value": "405" }, { "name": "ICSD", "value": "58661" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22679" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium manganese stannide (1/2/2)", "Barium manganese tin (1/2/2)" ], "chemicalFormula": "Ba(MnSn)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.01550569089418, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.77686670273357, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1278163045517232, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21997855944827815, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.53934562, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba1Mn2Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.90371058, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22679.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2268", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2268" }, { "name": "ICSD", "value": "605890" }, { "name": "ICSD", "value": "605891" }, { "name": "ICSD", "value": "605894" }, { "name": "ICSD", "value": "605895" }, { "name": "ICSD", "value": "58363" }, { "name": "ICSD", "value": "58364" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2268" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver terbium (1/1)", "Silver terbium (1/1) - LT" ], "chemicalFormula": "TbAg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.035130929529148, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 49.033165883501695, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3225058883333327, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb1Ag1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.10338528, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2268.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22680", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22680" }, { "name": "ICSD", "value": "600456" }, { "name": "ICSD", "value": "102876" }, { "name": "ICSD", "value": "102877" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22680" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper dysprosium indium (2/1/1)" ], "chemicalFormula": "DyInCu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.232260458923456, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 72.73825820116821, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.33073160499999954, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy1In1Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.84128449, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22680.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22682", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22682" }, { "name": "ICSD", "value": "59496" }, { "name": "ICSD", "value": "640307" }, { "name": "ICSD", "value": "640306" }, { "name": "ICSD", "value": "56259" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22682" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Damiaoite", "Platinum indium (1/1)", "Indium platinum (2/1)" ], "chemicalFormula": "In2Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.372882829755104, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 67.99113632172117, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.49404744333333284, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3333333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 127.0, 79.0, 79.0, 0.0, 0.0, 0.0 ], [ 79.0, 127.0, 79.0, 0.0, 0.0, 0.0 ], [ 79.0, 79.0, 127.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 34.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 34.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 34.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 15.0, -5.7, -5.7, 0.0, 0.0, 0.0 ], [ -5.7, 15.0, -5.7, 0.0, 0.0, 0.0 ], [ -5.7, -5.7, 15.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 29.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 29.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 29.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In2Pt1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.98011094, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22682.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22683", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22683" }, { "name": "ICSD", "value": "156394" }, { "name": "ICSD", "value": "416788" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22683" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium copper stannide (1/1/1)", "Cerium copper stannide (1/1/1) - alpha" ], "chemicalFormula": "CeCuSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.649321790226649, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 139.96306279716617, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46747640999999973, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33283741666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Cu2Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.90221914, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22683.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22685", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22685" }, { "name": "ICSD", "value": "103016" }, { "name": "ICSD", "value": "103017" }, { "name": "ICSD", "value": "600458" }, { "name": "ICSD", "value": "152556" }, { "name": "ICSD", "value": "152557" }, { "name": "ICSD", "value": "152558" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22685" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper indium terbium (2/1/1)", "Terbium copper indium (1/2/1)" ], "chemicalFormula": "TbInCu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.051000595081375, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.53912891679279, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.33058773416666654, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022365971944445562, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb1In1Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.86817669, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22685.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22687", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22687" }, { "name": "ICSD", "value": "58658" }, { "name": "ICSD", "value": "414230" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22687" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium tetraindide", "Barium indium (1/4)" ], "chemicalFormula": "BaIn4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.305510286981025, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 157.11271802618822, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.367792798, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba1In4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.65201265, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22687.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22688", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22688" }, { "name": "ICSD", "value": "29506" }, { "name": "ICSD", "value": "61342" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22688" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper selenate(IV) - II", "Copper selenite" ], "chemicalFormula": "CuSeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.668851031829427, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 542.0428050624947, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0949962872187506, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009403054750000805, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2102000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu8Se8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -206.10405563, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22688.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22689", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22689" }, { "name": "ICSD", "value": "105705" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22689" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palladium tin zirconium (1/1/1)" ], "chemicalFormula": "ZrSnPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.610021349911666, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0297839729624, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2566911300000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5293031966666657, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02859999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr1Sn1Pd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.5013058, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22689.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2269", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2269" }, { "name": "ICSD", "value": "603009" }, { "name": "ICSD", "value": "76034" }, { "name": "ICSD", "value": "653131" }, { "name": "ICSD", "value": "653159" }, { "name": "ICSD", "value": "57191" }, { "name": "ICSD", "value": "653138" }, { "name": "ICSD", "value": "653142" }, { "name": "ICSD", "value": "653144" }, { "name": "ICSD", "value": "52508" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2269" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(II) telluride", "Uranium telluride", "Uranium telluride (1/1)" ], "chemicalFormula": "UTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.383818503121935, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.469919858024, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4111317525000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.101431671666667, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.53542765, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.25901693, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2269.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22690", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22690" }, { "name": "ICSD", "value": "59987" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22690" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium terbium hexafluoride" ], "chemicalFormula": "TbCdF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.604340127241479, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 228.34092258234355, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1370621854758336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04704056047624938, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13752323125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/m", "name": "Space Group" }, { "scalars": 84, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb2Cd2F12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.32157752, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22690.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22691", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22691" }, { "name": "ICSD", "value": "1884" }, { "name": "ICSD", "value": "23002" }, { "name": "ICSD", "value": "2308" }, { "name": "ICSD", "value": "41477" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22691" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Indium selenide - gamma", "Indium selenide (1/1)", "Indium selenide (1/1) - gamma 3R" ], "chemicalFormula": "InSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.944222471177377, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 130.16239172462355, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5282088442968753, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5364999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 53.0, 14.0, 3.0, 0.0, 0.0, 0.0 ], [ 14.0, 53.0, 3.0, -0.0, -0.0, 0.0 ], [ 3.0, 3.0, 6.0, 0.0, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, 1.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 20.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 20.5, -5.2, -6.6, -8.8, 0.0, -0.0 ], [ -5.2, 20.5, -6.6, 8.8, 0.0, -0.0 ], [ -6.6, -6.6, 163.8, -0.0, 0.0, 0.0 ], [ -8.8, 8.8, -0.0, 956.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 956.0, -17.6 ], [ -0.0, -0.0, 0.0, 0.0, -17.6, 51.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 20.75, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 1.0, 0.14286 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.014225, 0.093585 ], [ 0.093585, -0.093585, 0.0, -0.014225, 0.0, 0.0 ], [ -0.01023, -0.01023, 0.00977, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.094153, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "In2Se2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.53495958, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22691.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22692", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22692" }, { "name": "ICSD", "value": "54314" }, { "name": "ICSD", "value": "57462" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22692" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead - HP", "Lead" ], "chemicalFormula": "Pb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.716436725425256, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 32.106163013578254, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03365366000000014, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03365366000000014, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "scalars": "Pb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -3.66648971, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22692.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22693", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22693" }, { "name": "ICSD", "value": "73323" }, { "name": "ICSD", "value": "14348" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22693" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tungsten telluride (1/2)", "Tungsten ditelluride" ], "chemicalFormula": "Te2W", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.52337537865481, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 342.1381673282118, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10604466666666568, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.583333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmn2_1", "name": "Space Group" }, { "scalars": 31, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 143.0, 1.0, 37.0, 0.0, 0.0, 0.0 ], [ 1.0, 3.0, 3.0, 0.0, 0.0, 0.0 ], [ 37.0, 3.0, 102.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 2.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 46.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.8, -0.8, -2.8, 0.0, 0.0, 0.0 ], [ -0.8, 328.2, -8.3, 0.0, 0.0, 0.0 ], [ -2.8, -8.3, 11.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 473.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 21.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 686.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 45.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Te8W4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.2482874, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22693.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22694", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22694" }, { "name": "ICSD", "value": "65442" }, { "name": "ICSD", "value": "202660" }, { "name": "ICSD", "value": "39206" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22694" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium lead phosphate(V)" ], "chemicalFormula": "LiPPbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.314085865226177, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 772.7283616880657, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5204827920493194, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5252, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li8P8Pb8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -364.72409281, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22694.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22695", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22695" }, { "name": "ICSD", "value": "54460" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22695" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium palladium stannide (1/1/1)" ], "chemicalFormula": "NdSnPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.568222084829753, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 286.34018878365674, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9060919333333329, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009607880555554615, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Sn4Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.66935782, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22695.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22696", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22696" }, { "name": "ICSD", "value": "628040" }, { "name": "ICSD", "value": "162733" }, { "name": "ICSD", "value": "162734" }, { "name": "ICSD", "value": "260989" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22696" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper indium neodymium (1/1/1)", "Neodymium copper indium (1/1/1)" ], "chemicalFormula": "NdInCu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.835853769742717, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.0956417346652, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.39601923944444434, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.111111111111111e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd3In3Cu3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.3255809, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22696.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22698", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22698" }, { "name": "ICSD", "value": "629664" }, { "name": "ICSD", "value": "57233" }, { "name": "ICSD", "value": "57218" }, { "name": "ICSD", "value": "656914" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22698" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium iron silicide (1/1/1) - LT", "Dysprosium iron silicide (1/1/1)" ], "chemicalFormula": "DyFeSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.6317670608720665, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 107.23792623846965, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6415301316666664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy2Fe2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.82031343, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22698.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-227", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-227" }, { "name": "ICSD", "value": "103098" }, { "name": "ICSD", "value": "103099" }, { "name": "ICSD", "value": "629246" }, { "name": "ICSD", "value": "658039" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-227" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper samarium (5/1)" ], "chemicalFormula": "SmCu5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.498336337296733, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 91.4628031512034, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1717528133333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020999999999999908, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm1Cu5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.24268231, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-227.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22700", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22700" }, { "name": "ICSD", "value": "84195" }, { "name": "ICSD", "value": "652156" }, { "name": "ICSD", "value": "604387" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22700" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Trivanadium tetraselenide", "Vanadium selenide (3/4)" ], "chemicalFormula": "V3Se4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.149351808445996, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 126.55571959179753, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7342273377678572, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2899760571428572, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 137.0, 50.0, 54.0, 0.0, 7.0, 0.0 ], [ 50.0, 162.0, 38.0, 0.0, 9.0, 0.0 ], [ 54.0, 38.0, 149.0, 0.0, 20.0, 0.0 ], [ 0.0, 0.0, 0.0, 48.0, 0.0, 7.0 ], [ 7.0, 9.0, 20.0, 0.0, 66.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.0, 0.0, 62.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.2, -2.2, -2.8, 0.0, 0.1, 0.0 ], [ -2.2, 7.1, -1.0, 0.0, -0.4, 0.0 ], [ -2.8, -1.0, 8.2, 0.0, -2.1, 0.0 ], [ 0.0, 0.0, 0.0, 21.3, 0.0, -2.2 ], [ 0.1, -0.4, -2.1, 0.0, 15.8, 0.0 ], [ 0.0, 0.0, 0.0, -2.2, 0.0, 16.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V3Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.33084393, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22700.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22701", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22701" }, { "name": "ICSD", "value": "76346" }, { "name": "ICSD", "value": "84203" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22701" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Scandium iron silicide (1/1/1)" ], "chemicalFormula": "ScFeSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.848691688787265, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 176.5597132182859, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6835425158333331, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00680265, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 231.0, 94.0, 82.0, 0.0, 0.0, 0.0 ], [ 94.0, 179.0, 130.0, 0.0, 0.0, 0.0 ], [ 82.0, 130.0, 241.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 72.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 90.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 50.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.5, -2.5, -0.5, 0.0, 0.0, 0.0 ], [ -2.5, 10.4, -4.8, 0.0, 0.0, 0.0 ], [ -0.5, -4.8, 6.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 20.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 139.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 139.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 140.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc4Fe4Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.07006091, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22701.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22702", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22702" }, { "name": "ICSD", "value": "52972" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22702" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt manganese germanium (3/2/1)" ], "chemicalFormula": "Mn2Co3Ge", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.864487994187519, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 151.73464914788198, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0362884754597701, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12798527333333265, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009199999999999875, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8439902833333335, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4Co6Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.9787781, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22702.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22703", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22703" }, { "name": "ICSD", "value": "54011" }, { "name": "ICSD", "value": "654015" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22703" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel germanium boride (8/2/3)", "Germanium nickel boride (2/8/3)" ], "chemicalFormula": "Ni8Ge2B3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.205625085631631, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 261.96681980907516, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3209511111538461, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni16Ge4B6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.34105231, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22703.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22704", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22704" }, { "name": "ICSD", "value": "640692" }, { "name": "ICSD", "value": "59567" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22704" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium yttrium (1/1)" ], "chemicalFormula": "YIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.291686046556331, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 53.768001066443084, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4976793699999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Y1In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.18515645, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22704.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22705", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22705" }, { "name": "ICSD", "value": "163752" }, { "name": "ICSD", "value": "2753" }, { "name": "ICSD", "value": "71495" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22705" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium praseodymium(VI) oxide", "Barium praseodymium oxide (1/1/3.1)", "Barium praseodymium(IV) oxide" ], "chemicalFormula": "BaPrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.712993881766437, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 379.2913879797514, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.99527386525, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09960713824999345, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20381209, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Pr4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.52517161, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22705.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22706", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22706" }, { "name": "ICSD", "value": "25775" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22706" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese germanium carbide (3/1/1) - LT" ], "chemicalFormula": "Mn3GeC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.548630653315999, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.7539638547214, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07883027357758579, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01062789424999977, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.72533135, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn6Ge2C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.4408432, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22706.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22707", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22707" }, { "name": "ICSD", "value": "52568" }, { "name": "ICSD", "value": "422621" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22707" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver europium antimonide (1/1/1)", "Europium silver antimonide (1/1/1)" ], "chemicalFormula": "EuAgSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.659299118490044, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 165.45866410161398, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7336699883333336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3367360666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2Ag2Sb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.93729988, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22707.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22708", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22708" }, { "name": "ICSD", "value": "93872" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22708" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium cobalt antimonide (3/3/4)" ], "chemicalFormula": "Th3Co3Sb4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.192656859856426, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 443.1143299716258, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7213837054999985, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.184545175, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Th6Co6Sb8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.55430778, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22708.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22709", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22709" }, { "name": "ICSD", "value": "100435" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22709" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel tantalum boride (1/1/2)" ], "chemicalFormula": "TaNiB2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.278925285218365, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 153.85786645353122, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6362579045833332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta4Ni4B8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.13062374, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22709.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2271", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2271" }, { "name": "ICSD", "value": "644945" }, { "name": "ICSD", "value": "105162" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2271" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium platinum (1/2)" ], "chemicalFormula": "NaPt2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.55168525089689, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.31831745126894, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3718095849999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Na2Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.0759269, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2271.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22711", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22711" }, { "name": "ICSD", "value": "391102" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22711" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium gold gadolinium (7/3/1)" ], "chemicalFormula": "GdAl7Au3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.718377532998852, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 403.1829138992765, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.513784966363636, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06319999999999926, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6392537772727273, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2Al14Au6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -111.61990113, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22711.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22712", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22712" }, { "name": "ICSD", "value": "105596" }, { "name": "ICSD", "value": "105597" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22712" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead palladium yttrium (1/2/1)" ], "chemicalFormula": "YPd2Pb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.240027006402864, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 82.53146130161475, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7057754450000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y1Pd2Pb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.33695487, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22712.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22713", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22713" }, { "name": "ICSD", "value": "55495" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22713" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium nickel stannide (2/2/1)" ], "chemicalFormula": "Ce2Ni2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.333210242716918, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 102.8876079518771, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5040656200000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00354422, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Ni2Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.96477103, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22713.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22714", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22714" }, { "name": "ICSD", "value": "61691" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22714" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium cobalt carbide" ], "chemicalFormula": "LuCoC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.574251092141704, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 85.30058556341874, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3609581012499987, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10977235, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mmc", "name": "Space Group" }, { "scalars": 131, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu2Co2C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.88903788, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22714.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22716", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22716" }, { "name": "ICSD", "value": "628282" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22716" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium copper phosphide (1/2/1)" ], "chemicalFormula": "LiCu2P", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.219770251484078, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 104.98552132683636, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2825369607738093, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04061329541666581, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 157.0, 89.0, 27.0, 15.0, 0.0, 0.0 ], [ 89.0, 157.0, 27.0, -15.0, -0.0, 0.0 ], [ 27.0, 27.0, 132.0, 0.0, 0.0, 0.0 ], [ 15.0, -15.0, 0.0, 26.0, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, 0.0, 26.0, 15.0 ], [ 0.0, 0.0, 0.0, -0.0, 15.0, 34.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.8, -7.5, -0.9, -10.8, 0.0, -0.0 ], [ -7.5, 11.8, -0.9, 10.8, 0.0, -0.0 ], [ -0.9, -0.9, 7.9, 0.0, -0.0, 0.0 ], [ -10.8, 10.8, 0.0, 50.7, -0.0, 0.0 ], [ -0.0, 0.0, -0.0, -0.0, 50.7, -21.7 ], [ -0.0, -0.0, 0.0, 0.0, -21.7, 38.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li2Cu4P2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.28361911, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22716.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22717", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22717" }, { "name": "ICSD", "value": "408881" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22717" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium palladium indium (1/1/2)" ], "chemicalFormula": "CaIn2Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.6660155977440185, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 187.3938448997307, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6285981825000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 84.0, 42.0, 56.0, 0.0, 0.0, 0.0 ], [ 42.0, 82.0, 42.0, 0.0, 0.0, 0.0 ], [ 56.0, 42.0, 91.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 46.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 27.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 22.2, -5.7, -11.1, 0.0, 0.0, 0.0 ], [ -5.7, 17.4, -4.6, 0.0, 0.0, 0.0 ], [ -11.1, -4.6, 19.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 44.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 21.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 37.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.68, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca2In4Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.25791114, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22717.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22718", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22718" }, { "name": "ICSD", "value": "612068" }, { "name": "ICSD", "value": "58507" }, { "name": "ICSD", "value": "54948" }, { "name": "ICSD", "value": "54949" }, { "name": "ICSD", "value": "54950" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22718" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold indium terbium (1/1/1)", "Terbium gold indide (1/1/1)" ], "chemicalFormula": "TbInAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.102067305444395, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 211.2125929781427, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7542957644444448, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb3In3Au3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.65593848, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22718.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22719", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22719" }, { "name": "ICSD", "value": "86960" }, { "name": "ICSD", "value": "81169" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22719" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium dibarium tricopper heptaoxide", "Neodymium barium copper oxide (1/2/3/7)" ], "chemicalFormula": "Ba2NdCu3O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.532420845261748, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 183.41260367975235, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.167314636442307, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012104593397428864, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.153846153846154e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmm", "name": "Space Group" }, { "scalars": 47, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Nd1Cu3O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.72454943, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22719.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2272", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2272" }, { "name": "ICSD", "value": "104788" }, { "name": "ICSD", "value": "601165" }, { "name": "ICSD", "value": "15702" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2272" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium strontium (23/6)", "Lithium strontium (23:6)" ], "chemicalFormula": "Sr6Li23", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4123508950382155, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 805.7997063700866, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0014817610344825174, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0022335831034481224, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013499999999999956, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4482758620689654e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr6Li23", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.96444789, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2272.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22720", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22720" }, { "name": "ICSD", "value": "93674" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22720" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium distrontium triniobate" ], "chemicalFormula": "RbSr2Nb3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.734087118643663, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 245.3304436368625, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1660555176562495, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005952064296876003, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4646, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1875e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb1Sr2Nb3O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.67060939, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22720.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22721", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22721" }, { "name": "ICSD", "value": "603578" }, { "name": "ICSD", "value": "68" }, { "name": "ICSD", "value": "644118" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22721" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Molydenum lead selenide (6/1/8)", "Lead molybdenum selenide (0.5/3/4)", "Lead molybdenum(II/III) selenide (1/6/8)" ], "chemicalFormula": "Mo6PbSe8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.15417021145903, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 328.3211672502113, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5000225065833329, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04494011416666588, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mo6Pb1Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.29032468, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22721.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22722", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22722" }, { "name": "ICSD", "value": "416177" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22722" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium palladium silicide" ], "chemicalFormula": "NbSiPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.188773163104484, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 184.46049014483523, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6857095808333327, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 281.0, 119.0, 167.0, 0.0, 0.0, 0.0 ], [ 119.0, 312.0, 164.0, 0.0, 0.0, 0.0 ], [ 167.0, 164.0, 261.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 93.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 114.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 86.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.8, -0.4, -3.5, 0.0, 0.0, 0.0 ], [ -0.4, 4.8, -2.8, 0.0, 0.0, 0.0 ], [ -3.5, -2.8, 7.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 195.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 195.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 195.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.52, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb4Si4Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.08501781, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22722.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22723", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22723" }, { "name": "ICSD", "value": "414472" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22723" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium iridium indium" ], "chemicalFormula": "DyInIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.039404622729883, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 194.28231711717626, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7046088633333341, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy3In3Ir3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.90334785, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22723.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22724", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22724" }, { "name": "ICSD", "value": "39776" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22724" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium zirconium fluoride" ], "chemicalFormula": "CeZrF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8346265578991416, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 315.5364312548575, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.1899025670366665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3047000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11111110555555555, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Zr2F14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -124.28441246, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22724.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22725", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22725" }, { "name": "ICSD", "value": "103020" }, { "name": "ICSD", "value": "54597" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22725" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper indium titanium (2/1/1)", "Titanium copper indium (1/2/1)" ], "chemicalFormula": "TiInCu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.8375343292280935, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 61.39507231453597, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11461051416666646, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti1In1Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.27576795, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22725.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22726", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22726" }, { "name": "ICSD", "value": "88157" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22726" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium lutetium iridium(V) oxide" ], "chemicalFormula": "Sr2LuIrO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.731043222973024, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 274.2506778413047, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8406315582500006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20000000999999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Lu2Ir2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.13262623, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22726.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22729", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22729" }, { "name": "ICSD", "value": "246415" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22729" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum palladium germanide (3/4/4)" ], "chemicalFormula": "La3(GePd)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.883862418970431, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.62900119547226, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9251533093181815, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0051000000000005485, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La3Ge4Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.13593741, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22729.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2273", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2273" }, { "name": "ICSD", "value": "64716" }, { "name": "ICSD", "value": "38820" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2273" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Antimony silver (1:3)", "Dyscrasite", "Antimony silver (1/3)" ], "chemicalFormula": "Ag3Sb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.121194437190042, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 81.07986924609708, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07052989250000063, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07052989250000063, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmm2", "name": "Space Group" }, { "scalars": 25, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ag3Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.33741543, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2273.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22731", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22731" }, { "name": "ICSD", "value": "51984" }, { "name": "ICSD", "value": "51985" }, { "name": "ICSD", "value": "639954" }, { "name": "ICSD", "value": "639955" }, { "name": "ICSD", "value": "639956" }, { "name": "ICSD", "value": "639958" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22731" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium manganese nickel (1/1/2)" ], "chemicalFormula": "MnInNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.613857914780874, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.354043998216994, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09505110784482795, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.038768816436782316, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0602168, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 139.0, 129.0, 129.0, 0.0, 0.0, 0.0 ], [ 129.0, 139.0, 129.0, 0.0, 0.0, 0.0 ], [ 129.0, 129.0, 139.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 79.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 79.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 79.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 70.7, -34.1, -34.1, 0.0, 0.0, 0.0 ], [ -34.1, 70.7, -34.1, 0.0, 0.0, 0.0 ], [ -34.1, -34.1, 70.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 17.51, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn1In1Ni2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.81538965, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22731.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22732", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22732" }, { "name": "ICSD", "value": "43386" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22732" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt germanium (5/7)" ], "chemicalFormula": "Co5Ge7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.135528543532495, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 186.90348480783422, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38578684499999955, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5697433631250011, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23380356666666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4mm", "name": "Space Group" }, { "scalars": 107, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Co5Ge7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.28013412, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22732.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22734", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22734" }, { "name": "ICSD", "value": "161703" }, { "name": "ICSD", "value": "151432" }, { "name": "ICSD", "value": "161705" }, { "name": "ICSD", "value": "161706" }, { "name": "ICSD", "value": "161707" }, { "name": "ICSD", "value": "89326" }, { "name": "ICSD", "value": "174109" }, { "name": "ICSD", "value": "161704" }, { "name": "ICSD", "value": "174110" }, { "name": "ICSD", "value": "174106" }, { "name": "ICSD", "value": "174107" }, { "name": "ICSD", "value": "174108" }, { "name": "ICSD", "value": "52029" }, { "name": "ICSD", "value": "52030" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22734" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead hafnate", "Lead hafnate - antiferroelectric", "Lead hafnium trioxide" ], "chemicalFormula": "HfPbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.057652998881004, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 572.822415534563, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.01079384075, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00800764050000069, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7161, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hf8Pb8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -331.2632074, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22734.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22735", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22735" }, { "name": "ICSD", "value": "659611" }, { "name": "ICSD", "value": "58935" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22735" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium tin (2/1)" ], "chemicalFormula": "Ca2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4125309032726947, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 387.0731048875109, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6542756066666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.056400000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 28.0, 17.0, 24.0, 0.0, 0.0, 0.0 ], [ 17.0, 61.0, 28.0, 0.0, 0.0, 0.0 ], [ 24.0, 28.0, 61.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 57.8, -7.5, -19.6, 0.0, 0.0, 0.0 ], [ -7.5, 21.7, -6.9, 0.0, 0.0, 0.0 ], [ -19.6, -6.9, 27.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 52.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 37.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 58.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca8Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.87916988, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22735.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22736", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22736" }, { "name": "ICSD", "value": "28739" }, { "name": "ICSD", "value": "656271" }, { "name": "ICSD", "value": "600582" }, { "name": "ICSD", "value": "600239" }, { "name": "ICSD", "value": "66865" }, { "name": "ICSD", "value": "628051" }, { "name": "ICSD", "value": "628055" }, { "name": "ICSD", "value": "628059" }, { "name": "ICSD", "value": "42127" }, { "name": "ICSD", "value": "628063" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22736" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Roquesite", "Copper(I) indium sulfide" ], "chemicalFormula": "InCuS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.630718351379049, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 173.91285522215222, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8229514657812507, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007699999999999818, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42d", "name": "Space Group" }, { "scalars": 122, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 84.0, 53.0, 54.0, 0.0, 0.0, 0.0 ], [ 53.0, 84.0, 54.0, 0.0, 0.0, 0.0 ], [ 54.0, 54.0, 83.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 37.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 37.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 35.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 23.6, -8.6, -9.8, 0.0, 0.0, 0.0 ], [ -8.6, 23.6, -9.8, 0.0, 0.0, 0.0 ], [ -9.8, -9.8, 24.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 27.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In2Cu2S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.08203595, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22736.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22737", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22737" }, { "name": "ICSD", "value": "8168" }, { "name": "ICSD", "value": "41849" }, { "name": "ICSD", "value": "142" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22737" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilead octaantimony sulfide", "Fueloeppite" ], "chemicalFormula": "Sb8(PbS5)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.779259532227, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1443.0546948691917, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7102546150360578, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.597, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5384615384615385e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb16Pb6S30", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -229.05592956, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22737.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22739", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22739" }, { "name": "ICSD", "value": "16307" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22739" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium diiron sulfide" ], "chemicalFormula": "BaFe2S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.718944209611396, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 242.95178604938755, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3115874995312506, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05629753583333308, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Fe4S6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.22327361, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22739.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22740", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22740" }, { "name": "ICSD", "value": "173221" }, { "name": "ICSD", "value": "156392" }, { "name": "ICSD", "value": "156393" }, { "name": "ICSD", "value": "165007" }, { "name": "ICSD", "value": "30760" }, { "name": "ICSD", "value": "52850" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22740" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium copper silicon (1/1/1)", "Cerium copper silicide (1/1/1)", "Cerium copper silicide hydride (1/1/1/1.3)", "Cerium copper(I) silicide" ], "chemicalFormula": "CeSiCu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.4872152537096985, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 118.64127473630103, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5633518783333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3282047833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Si2Cu2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.30907407, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22740.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22742", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22742" }, { "name": "ICSD", "value": "410700" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22742" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium iridium tin (1/1/2)" ], "chemicalFormula": "EuSn2Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.166278497649031, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 189.9950109011586, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5944368275, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009699999999999598, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.74578475, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2Sn4Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.15001883, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22742.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22744", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22744" }, { "name": "ICSD", "value": "409344" }, { "name": "ICSD", "value": "40378" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22744" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel tantalum selenide (2/11/8)" ], "chemicalFormula": "Ta11(NiSe4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.114229352203148, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 818.5966661672301, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5615625116071431, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta22Ni4Se16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -363.30172951, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22744.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22745", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22745" }, { "name": "ICSD", "value": "44857" }, { "name": "ICSD", "value": "624990" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22745" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt selenide (9/8)" ], "chemicalFormula": "Co9Se8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.979147316492572, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 276.49179970519646, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2737359155147053, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.058823529411765e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Co9Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.56014094, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22745.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22746", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22746" }, { "name": "ICSD", "value": "155928" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22746" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt silicide (1/1)" ], "chemicalFormula": "CoSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.715868755192602, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 21.515895436521838, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4046599525000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20993401625000008, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2397121, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Co1Si1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.34475696, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22746.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22747", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22747" }, { "name": "ICSD", "value": "109830" }, { "name": "ICSD", "value": "109831" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22747" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead oxalate" ], "chemicalFormula": "Pb(CO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.899592369878166, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 200.10752026331895, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6244400803571435, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0644511877678573, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7868000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 31.0, 14.0, 15.0, 4.0, 8.0, -2.0 ], [ 14.0, 56.0, 16.0, 11.0, 2.0, 1.0 ], [ 15.0, 16.0, 31.0, 7.0, 8.0, 7.0 ], [ 4.0, 11.0, 7.0, 17.0, 9.0, 2.0 ], [ 8.0, 2.0, 8.0, 9.0, 15.0, 4.0 ], [ -2.0, 1.0, 7.0, 2.0, 4.0, 15.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 56.7, -10.3, -23.1, 16.9, -35.8, 27.2 ], [ -10.3, 26.6, -9.1, -21.2, 20.0, -0.0 ], [ -23.1, -9.1, 58.7, -5.3, -7.2, -29.0 ], [ 16.9, -21.2, -5.3, 104.8, -67.9, 6.9 ], [ -35.8, 20.0, -7.2, -67.9, 138.1, -28.4 ], [ 27.2, -0.0, -29.0, 6.9, -28.4, 93.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.53, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pb2C4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.91024554, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22747.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22749", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22749" }, { "name": "ICSD", "value": "618246" }, { "name": "ICSD", "value": "69535" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22749" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese carbide (5/2)" ], "chemicalFormula": "Mn5C2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.697623599166082, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.87673009145135, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.06884348491379301, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013394776708077316, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30210795, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 359.0, 156.0, 96.0, 0.0, -8.0, 0.0 ], [ 156.0, 418.0, 152.0, 0.0, 18.0, 0.0 ], [ 96.0, 152.0, 409.0, 0.0, 8.0, 0.0 ], [ 0.0, 0.0, 0.0, 164.0, 0.0, 25.0 ], [ -8.0, 18.0, 8.0, 0.0, 176.0, 0.0 ], [ 0.0, 0.0, 0.0, 25.0, 0.0, 44.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.4, -1.1, -0.4, 0.0, 0.3, 0.0 ], [ -1.1, 3.2, -0.9, 0.0, -0.3, 0.0 ], [ -0.4, -0.9, 2.9, 0.0, -0.1, 0.0 ], [ 0.0, 0.0, 0.0, 6.7, 0.0, -3.8 ], [ 0.3, -0.3, -0.1, 0.0, 5.7, 0.0 ], [ 0.0, 0.0, 0.0, -3.8, 0.0, 24.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 220.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 218.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 94.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 222.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 129.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.86, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn10C4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -129.4592046, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22749.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2275", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2275" }, { "name": "ICSD", "value": "9000" }, { "name": "ICSD", "value": "322" }, { "name": "ICSD", "value": "2499" }, { "name": "ICSD", "value": "36218" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2275" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(VI) fluoride" ], "chemicalFormula": "UF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.6178555375831705, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 506.33181772233723, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.7096863224485714, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7932, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U4F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -183.14177342, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2275.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22750", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22750" }, { "name": "ICSD", "value": "8095" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22750" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilead bis(phosphate(V)) - beta, HT" ], "chemicalFormula": "P2Pb3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.344014097651111, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 183.4961454781756, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3198949589377285, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.035726596538461663, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3518, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "P2Pb3O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.93533079, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22750.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22752", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22752" }, { "name": "ICSD", "value": "633760" }, { "name": "ICSD", "value": "102800" }, { "name": "ICSD", "value": "604017" }, { "name": "ICSD", "value": "103636" }, { "name": "ICSD", "value": "409909" }, { "name": "ICSD", "value": "24570" }, { "name": "ICSD", "value": "247483" }, { "name": "ICSD", "value": "633758" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22752" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron stannide (1/2)", "Iron tin (1/2)", "Iron tin (1:2)" ], "chemicalFormula": "FeSn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.473968744023868, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 114.93503489979203, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02187356166666632, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02187356166666632, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5299034, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 179.0, 41.0, 41.0, -0.0, -0.0, -0.0 ], [ 41.0, 168.0, 21.0, 0.0, -0.0, 0.0 ], [ 41.0, 21.0, 168.0, 0.0, -0.0, -0.0 ], [ -0.0, 0.0, 0.0, 62.0, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, 43.0, 0.0 ], [ -0.0, 0.0, -0.0, -0.0, 0.0, 43.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.2, -1.4, -1.4, 0.0, 0.0, 0.0 ], [ -1.4, 6.3, -0.5, -0.0, -0.0, -0.0 ], [ -1.4, -0.5, 6.3, -0.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 16.2, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, -0.0, 23.2, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 23.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe2Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.82907865, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22752.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22753", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22753" }, { "name": "ICSD", "value": "109116" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22753" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron uranium carbide (1/1/2)" ], "chemicalFormula": "UFeC2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.211241421882763, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 94.1693279440077, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3431545193750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4259735946874983, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0415328, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42d", "name": "Space Group" }, { "scalars": 122, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Fe2C4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.66739306, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22753.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22755", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22755" }, { "name": "ICSD", "value": "88160" }, { "name": "ICSD", "value": "88164" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22755" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium iridium germanide (1/1/1)" ], "chemicalFormula": "TbGeIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.251260548881964, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 229.75826312732008, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9190161455555549, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Ge4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.49195598, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22755.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22756", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22756" }, { "name": "ICSD", "value": "22063" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22756" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Potassium trioxoplumbate" ], "chemicalFormula": "K2PbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.72649380464181, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.2603478778772, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6120797464583336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0020656083333339126, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2096, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013508874999999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.20363, 0.0 ], [ 0.0, 0.0, 0.0, 0.56075, 0.0, 0.0 ], [ -0.37366, 0.4054, 0.29708, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.446619, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "K4Pb2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.54023753, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22756.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22758", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22758" }, { "name": "ICSD", "value": "604000" }, { "name": "ICSD", "value": "89097" }, { "name": "ICSD", "value": "641026" }, { "name": "ICSD", "value": "62716" }, { "name": "ICSD", "value": "641021" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22758" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium iridium silicide (1/2/2)", "Iridium uranium silicide (2/1/2)" ], "chemicalFormula": "U(SiIr)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.575572083088192, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 166.01849465618434, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7739501870000012, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00248203, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Si4Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.49586838, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22758.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22759", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22759" }, { "name": "ICSD", "value": "613390" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22759" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt tungsten boride (1/1/1)" ], "chemicalFormula": "CoBW", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.594478940880785, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.89924685724554, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.43219910305555587, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 550.0, 178.0, 261.0, 0.0, 0.0, 0.0 ], [ 178.0, 604.0, 228.0, 0.0, 0.0, 0.0 ], [ 261.0, 228.0, 523.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 231.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 231.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 188.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.4, -0.3, -1.1, 0.0, 0.0, 0.0 ], [ -0.3, 2.0, -0.7, 0.0, 0.0, 0.0 ], [ -1.1, -0.7, 2.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 335.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 193.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 335.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 189.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 335.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co4B4W4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.17720823, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22759.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22760", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22760" }, { "name": "ICSD", "value": "80506" }, { "name": "ICSD", "value": "80507" }, { "name": "ICSD", "value": "636812" }, { "name": "ICSD", "value": "636814" }, { "name": "ICSD", "value": "81742" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22760" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum manganese germanide (1/2/2)", "Lanthanum dimanganese digermanide" ], "chemicalFormula": "La(MnGe)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.143074717569106, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 91.60684768430693, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45844459005172383, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.81296248, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1Mn2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.78218792, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22760.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22761", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22761" }, { "name": "ICSD", "value": "106384" }, { "name": "ICSD", "value": "620960" }, { "name": "ICSD", "value": "416786" }, { "name": "ICSD", "value": "416787" }, { "name": "ICSD", "value": "600999" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22761" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium copper stannide (1/1/1) - beta", "Cerium copper tin (1/1/1)" ], "chemicalFormula": "CeCuSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.595073344120806, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 140.96276067037215, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.460874975, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006601435000000322, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0008999999999996788, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32489965, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Cu2Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.86261053, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22761.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22762", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22762" }, { "name": "ICSD", "value": "162105" }, { "name": "ICSD", "value": "162106" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22762" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt nitride (1/3) - II", "Cobalt nitride (1/3) - I" ], "chemicalFormula": "CoN3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.473216796577053, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.51433245292584, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3544849007149997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3938705100599993, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.25e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Co4N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.1981901, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22762.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22763", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22763" }, { "name": "ICSD", "value": "415492" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22763" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium platinum stannide - high pressure" ], "chemicalFormula": "CeSnPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.842256147563445, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 208.5549016845065, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9816718411111106, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010117293055555088, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3201379777777778, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce3Sn3Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.84918023, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22763.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22765", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22765" }, { "name": "ICSD", "value": "391246" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22765" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium palladium silicide (2/1/3)" ], "chemicalFormula": "Eu2Si3Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.321698532438097, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 259.83840214379507, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7398487466666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005700000000000038, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3010823583333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu4Si6Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.02215962, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22765.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22766", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22766" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22766" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "CaIn2O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.3550776071789565, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 206.95912957313945, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.421755302857142, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.857142857142857e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2In4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.65412857, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22766.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22767", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22767" }, { "name": "ICSD", "value": "55670" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22767" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium cobalt gallium (1/1/4)" ], "chemicalFormula": "ThGa4Co", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.713870175582526, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.1893993157842, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.48952864500000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Th2Ga8Co2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.16497855, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22767.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22768", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22768" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22768" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Nd2Ge2Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.617412721325989, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 241.24777306628874, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46159581899999935, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3423318023333337, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0018000000000002458, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Ge4Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.90709849, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22768.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22769", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22769" }, { "name": "ICSD", "value": "623629" }, { "name": "ICSD", "value": "42943" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22769" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium cobalt germanide (1/1/1)", "Cobalt germanium titanium (1/1/1)" ], "chemicalFormula": "TiCoGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.190855713074507, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.31097480410905, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5926317633333329, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08505990000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 263.0, 106.0, 138.0, 0.0, 0.0, 0.0 ], [ 106.0, 263.0, 138.0, 0.0, 0.0, 0.0 ], [ 138.0, 138.0, 253.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 94.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 94.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 79.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.5, -0.9, -2.5, 0.0, 0.0, -0.0 ], [ -0.9, 5.5, -2.5, 0.0, 0.0, -0.0 ], [ -2.5, -2.5, 6.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.7, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 10.7, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 12.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 171.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 171.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 172.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti3Co3Ge3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.22655169, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22769.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22770", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22770" }, { "name": "ICSD", "value": "28647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22770" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium trinitrocadmate" ], "chemicalFormula": "KCd(NO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2494832269431657, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 213.72413618170478, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09897371224000037, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0990051056949168, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3636363818181818, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm3", "name": "Space Group" }, { "scalars": 200, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K1Cd1N3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.3587986, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22770.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22771", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22771" }, { "name": "ICSD", "value": "106960" }, { "name": "ICSD", "value": "604299" }, { "name": "ICSD", "value": "602708" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22771" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium manganese silicide (1/2/2)", "Dimanganese plutonium(IV) silicide", "Manganese plutonium silicide (2/1/2)" ], "chemicalFormula": "Pu(MnSi)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.061569354515788, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.1414159897664, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09462445392672265, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27766837762499996, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.72588668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pu1Mn2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.9743267, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22771.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22772", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22772" }, { "name": "ICSD", "value": "71859" }, { "name": "ICSD", "value": "42007" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22772" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium niobium oxide (2/5/9)" ], "chemicalFormula": "Sr2Nb5O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.055126452426034, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 214.93767115375442, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.875515963828124, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.036361338541665233, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00688240625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2Nb5O9", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.05541958, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22772.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22775", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22775" }, { "name": "ICSD", "value": "42962" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22775" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium ruthenium antimonide (1/4/12)" ], "chemicalFormula": "Sr(Sb3Ru)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.775012205664805, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 417.1139076963186, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3189934711764709, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5294117647058823e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr1Sb12Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.66623036, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22775.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22776", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22776" }, { "name": "ICSD", "value": "28669" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22776" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium cobalt hexacyanoferrate(II)" ], "chemicalFormula": "K2FeCo(CN)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.265179366864002, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 255.9000838027899, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15878204636125037, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15351807623047264, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K2Fe1Co1C6N6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -123.37707023, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22776.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22777", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22777" }, { "name": "ICSD", "value": "29383" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22777" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium azide" ], "chemicalFormula": "NaN3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9120689392997225, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.4579110981733, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.848594151965, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2387136475, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006105325, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Na1N3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.77588819, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22777.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22779", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22779" }, { "name": "ICSD", "value": "410418" }, { "name": "ICSD", "value": "649702" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22779" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium platinum stannide", "Platinum tin ytterbium (1/1/1)" ], "chemicalFormula": "YbSnPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.239830081198766, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 198.14167346355975, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0000293777777776, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb3Sn3Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.77942178, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22779.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2278", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2278" }, { "name": "ICSD", "value": "655816" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2278" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury peroxide" ], "chemicalFormula": "HgO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.089360970578301, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 47.74453215691697, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4002305641666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.030868938749999852, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11099999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Hg1O2", "name": "Full Formula" }, { "scalars": "superoxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.97085798, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2278.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22780", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22780" }, { "name": "ICSD", "value": "414434" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22780" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium iridium diindide" ], "chemicalFormula": "BaIn2Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.590671208445977, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.17406400838144, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37693304624999957, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8325e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2In4Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.48842291, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22780.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22782", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22782" }, { "name": "ICSD", "value": "54259" }, { "name": "ICSD", "value": "657175" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22782" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Titanium nickel stannide (1/1/1)", "Nickel tin titanium (1/1/1)" ], "chemicalFormula": "TiNiSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.464353552869302, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.86661634297548, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1701324911111115, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6981510833333333, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti1Ni1Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.17444265, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22782.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22783", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22783" }, { "name": "ICSD", "value": "52664" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22783" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium gold phosphorus (1/1/1)" ], "chemicalFormula": "EuPAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.385399056849009, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 134.4313489625369, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9221070576984131, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017900000000000027, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.33333225, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2P2Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.51460468, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22783.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22784", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22784" }, { "name": "ICSD", "value": "59438" }, { "name": "ICSD", "value": "59439" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22784" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium nickel (1/3)", "Indium nickel (1/3) - HP" ], "chemicalFormula": "InNi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.31104578210735, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 51.87900419060285, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.05041618250000024, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04472943166666621, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1924273, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 196.0, 127.0, 127.0, 0.0, 0.0, 0.0 ], [ 127.0, 196.0, 127.0, 0.0, 0.0, 0.0 ], [ 127.0, 127.0, 196.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 93.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 93.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 93.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.4, -4.1, -4.1, 0.0, 0.0, 0.0 ], [ -4.1, 10.4, -4.1, 0.0, 0.0, 0.0 ], [ -4.1, -4.1, 10.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 150.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 150.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 150.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In1Ni3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.25463599, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22784.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22785", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22785" }, { "name": "ICSD", "value": "39497" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22785" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium manganese boride (1/1/4)" ], "chemicalFormula": "SmMnB4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.8801666881015136, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 239.94403504274175, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5691815692576631, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16421672083333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm4Mn4B16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -176.02659847, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22785.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22786", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22786" }, { "name": "ICSD", "value": "646770" }, { "name": "ICSD", "value": "105367" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22786" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Nickel tin thorium (1/1/1)" ], "chemicalFormula": "ThNiSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.5325620410217, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 71.32326831708653, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6925746599999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27139999999999986, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.70721667, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.70721667, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.70721667 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.408312, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Th1Ni1Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.27635454, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22786.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22787", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22787" }, { "name": "ICSD", "value": "161133" }, { "name": "ICSD", "value": "100094" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22787" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Diiron silicide", "Iron silicide (2/1) - alpha" ], "chemicalFormula": "Fe2Si", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.1730653556670605, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.7150545669749, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3734058950000012, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00633596791666502, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.68528775, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 415.0, 169.0, 133.0, 25.0, 0.0, 0.0 ], [ 169.0, 415.0, 133.0, -25.0, 0.0, 0.0 ], [ 133.0, 133.0, 428.0, -0.0, 0.0, 0.0 ], [ 25.0, -25.0, -0.0, 107.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 107.0, 25.0 ], [ 0.0, 0.0, 0.0, 0.0, 25.0, 123.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.1, -1.1, -0.6, -1.0, 0.0, 0.0 ], [ -1.1, 3.1, -0.6, 1.0, 0.0, 0.0 ], [ -0.6, -0.6, 2.7, -0.0, 0.0, 0.0 ], [ -1.0, 1.0, -0.0, 9.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.8, -2.0 ], [ 0.0, 0.0, 0.0, 0.0, -2.0, 8.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 237.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 236.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 237.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 122.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe4Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.93528495, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22787.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22788", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22788" }, { "name": "ICSD", "value": "602098" }, { "name": "ICSD", "value": "61126" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22788" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium ruthenium phosphide (1/2/2)", "Europium diruthenium diphosphide" ], "chemicalFormula": "Eu(PRu)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.792080530972845, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 88.66306578804188, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.968706378238096, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.37542546, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu1P2Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.49918482, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22788.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2279", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2279" }, { "name": "ICSD", "value": "157521" }, { "name": "ICSD", "value": "649978" }, { "name": "ICSD", "value": "105874" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2279" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium tin (1/3)" ], "chemicalFormula": "PuSn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.321869078802717, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 96.54639242676032, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.203345320781251, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26947415666666696, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021981375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1Sn3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.54708616, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2279.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22790", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22790" }, { "name": "ICSD", "value": "102456" }, { "name": "ICSD", "value": "623228" }, { "name": "ICSD", "value": "623230" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22790" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt gallium vanadium (2/1/1)" ], "chemicalFormula": "VGaCo2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.31158891978487, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 47.65512713976015, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3026359987499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.505675225, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V1Ga1Co2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.53926624, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22790.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22791", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22791" }, { "name": "ICSD", "value": "601120" }, { "name": "ICSD", "value": "640633" }, { "name": "ICSD", "value": "600844" }, { "name": "ICSD", "value": "16245" }, { "name": "ICSD", "value": "600697" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22791" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium thallium telluride", "Thallium indium telluride", "Thallium indium(III) telluride (1/1/2)" ], "chemicalFormula": "TlInTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.920810536337543, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 275.6369965381979, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37013448250000014, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5208999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl2In2Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.7072784, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22791.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22792", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22792" }, { "name": "ICSD", "value": "601218" }, { "name": "ICSD", "value": "40908" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22792" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese palladium telluride (1/1/1)", "Palladium manganese telluride (1/1/1)" ], "chemicalFormula": "MnTePd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.525433684814362, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 63.760588473035746, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.21316777712643642, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03277813120689643, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6351737666666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 100.0, 75.0, 75.0, 0.0, 0.0, 0.0 ], [ 75.0, 100.0, 75.0, 0.0, 0.0, 0.0 ], [ 75.0, 75.0, 100.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 26.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 26.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 28.0, -12.0, -12.0, 0.0, 0.0, 0.0 ], [ -12.0, 28.0, -12.0, 0.0, 0.0, 0.0 ], [ -12.0, -12.0, 28.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 37.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 37.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 37.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn1Te1Pd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.11400596, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22792.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22793", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22793" }, { "name": "ICSD", "value": "656541" }, { "name": "ICSD", "value": "43853" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22793" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium iron carbide (1/3/1)", "Aluminum iron carbide (1/3/1)" ], "chemicalFormula": "AlFe3C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.4733834977103655, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 52.977939289902054, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1611267497500009, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6229949, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 447.0, 121.0, 121.0, 0.0, 0.0, 0.0 ], [ 121.0, 447.0, 121.0, 0.0, 0.0, 0.0 ], [ 121.0, 121.0, 447.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 68.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 68.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 68.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.5, -0.5, -0.5, 0.0, 0.0, 0.0 ], [ -0.5, 2.5, -0.5, 0.0, 0.0, 0.0 ], [ -0.5, -0.5, 2.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 230.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 230.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 230.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.97, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al1Fe3C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.16219153, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22793.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22794", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22794" }, { "name": "ICSD", "value": "85997" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22794" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium rhodium germanide (1/1/1)" ], "chemicalFormula": "TmGeRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.329789419649275, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 221.50382460331497, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9997055983333331, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm4Ge4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.8043029, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22794.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22795", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22795" }, { "name": "ICSD", "value": "56272" }, { "name": "ICSD", "value": "150949" }, { "name": "ICSD", "value": "612245" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22795" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Anyuiite", "Gold lead (1/2)" ], "chemicalFormula": "Pb2Au", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.473025166236262, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 162.78296071602787, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0890987816666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 80.0, 49.0, 49.0, 0.0, 0.0, -0.0 ], [ 49.0, 71.0, 49.0, 0.0, 0.0, -0.0 ], [ 49.0, 49.0, 71.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 12.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 13.0, 0.0 ], [ -0.0, -0.0, -0.0, 0.0, 0.0, 13.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 25.2, -10.4, -10.4, 0.0, 0.0, 0.0 ], [ -10.4, 30.8, -13.9, 0.0, 0.0, 0.0 ], [ -10.4, -13.9, 30.8, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 82.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 76.1, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 76.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pb4Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.88361513, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22795.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22797", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22797" }, { "name": "ICSD", "value": "631554" }, { "name": "ICSD", "value": "103430" }, { "name": "ICSD", "value": "103431" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22797" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium platinum (1/2)" ], "chemicalFormula": "EuPt2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.994842450414362, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 120.07212337128564, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9556923700000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006999999999999673, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3231983166666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu2Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.57667765, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22797.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-228", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-228" }, { "name": "ICSD", "value": "650448" }, { "name": "ICSD", "value": "26618" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-228" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium ditelluride - high-temperature phase", "Rhodium telluride (1/2)" ], "chemicalFormula": "Te2Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.928539940373213, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.000961721355, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3950323400000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011569925833333272, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Te2Rh1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.8191787, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-228.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2280", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2280" }, { "name": "ICSD", "value": "94688" }, { "name": "ICSD", "value": "243" }, { "name": "ICSD", "value": "629046" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2280" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper selenide (1/2) - II", "Copper selenide (1/2)", "Krutaite", "Copper perselenide" ], "chemicalFormula": "CuSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.296868245502992, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 233.61004127143525, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07861440822916717, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007898015833333272, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 93.0, 51.0, 51.0, 0.0, 0.0, 0.0 ], [ 51.0, 93.0, 51.0, 0.0, 0.0, 0.0 ], [ 51.0, 51.0, 93.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 30.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 30.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 30.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.5, -6.2, -6.2, 0.0, 0.0, 0.0 ], [ -6.2, 17.5, -6.2, 0.0, 0.0, 0.0 ], [ -6.2, -6.2, 17.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 33.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 33.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 33.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cu4Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.25461759, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2280.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22801", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22801" }, { "name": "ICSD", "value": "90193" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22801" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium rhodium silicide (1/1/1)" ], "chemicalFormula": "LuSiRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.744033424812265, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 208.5605190547082, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0941016774999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0166666666666667e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu4Si4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.33209373, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22801.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22803", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22803" }, { "name": "ICSD", "value": "625760" }, { "name": "ICSD", "value": "625765" }, { "name": "ICSD", "value": "625769" }, { "name": "ICSD", "value": "53111" }, { "name": "ICSD", "value": "603567" }, { "name": "ICSD", "value": "625758" }, { "name": "ICSD", "value": "625751" }, { "name": "ICSD", "value": "625754" }, { "name": "ICSD", "value": "625755" }, { "name": "ICSD", "value": "600702" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22803" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Florensovite", "Dichromium tetrathiocuprate", "Copper chromium sulfide (1/2/4)", "Copper(II) dichromium(III) sulfide", "Copper(I) chromium(III) sulfide (1/2/4)", "Dichromium copper sulfide" ], "chemicalFormula": "Cr2CuS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.1203489020247135, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.41885021939638, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.010281693035714, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.71910235, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4Cu2S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.61113773, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22803.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22804", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22804" }, { "name": "ICSD", "value": "84777" }, { "name": "ICSD", "value": "84988" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22804" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium diindium tris(arsenate(V))" ], "chemicalFormula": "Na3In2(AsO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.334551327942386, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 548.1019193153479, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0005581977500007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2536, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na6In4As6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -228.33180146, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22804.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22808", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22808" }, { "name": "ICSD", "value": "156968" }, { "name": "ICSD", "value": "157373" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22808" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium silver tin (3/4/4)", "Dysprosium silver stannide (3/4/4)" ], "chemicalFormula": "Dy3(AgSn)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.893288272047139, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 260.2502395275691, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.48370939727272666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008327443760331121, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019599999999999618, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy3Ag4Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.48351769, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22808.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22809", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22809" }, { "name": "ICSD", "value": "87946" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22809" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium cerium tetrathiosilicate" ], "chemicalFormula": "KCeSiS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.001047747687899, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 371.3437139760725, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7671307351785717, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0018483321428570676, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13089999999999957, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14286378571428573, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Ce2Si2S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.38429984, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22809.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2281", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2281" }, { "name": "ICSD", "value": "44128" }, { "name": "ICSD", "value": "651555" }, { "name": "ICSD", "value": "651557" }, { "name": "ICSD", "value": "651558" }, { "name": "ICSD", "value": "651560" }, { "name": "ICSD", "value": "52300" }, { "name": "ICSD", "value": "603226" }, { "name": "ICSD", "value": "656383" }, { "name": "ICSD", "value": "651548" }, { "name": "ICSD", "value": "651551" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2281" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium antimonide", "Samarium antimonide (1/1)" ], "chemicalFormula": "SmSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.140894337365592, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 63.278607669361165, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1766535349999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.19574033, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2281.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22810", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22810" }, { "name": "ICSD", "value": "107322" }, { "name": "ICSD", "value": "411013" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22810" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium copper magnesium (2/2/1)" ], "chemicalFormula": "Ce2MgCu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.397063157951595, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 224.0830631917086, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10583955799999956, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004700000000000593, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18555877999999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce4Mg2Cu4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.40204529, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22810.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22811", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22811" }, { "name": "ICSD", "value": "628096" }, { "name": "ICSD", "value": "657666" }, { "name": "ICSD", "value": "628099" }, { "name": "ICSD", "value": "628103" }, { "name": "ICSD", "value": "86870" }, { "name": "ICSD", "value": "250247" }, { "name": "ICSD", "value": "628106" }, { "name": "ICSD", "value": "628110" }, { "name": "ICSD", "value": "86872" }, { "name": "ICSD", "value": "600583" }, { "name": "ICSD", "value": "628101" }, { "name": "ICSD", "value": "70051" }, { "name": "ICSD", "value": "154405" }, { "name": "ICSD", "value": "154406" }, { "name": "ICSD", "value": "154407" }, { "name": "ICSD", "value": "154408" }, { "name": "ICSD", "value": "154409" }, { "name": "ICSD", "value": "73351" }, { "name": "ICSD", "value": "656942" }, { "name": "ICSD", "value": "84027" }, { "name": "ICSD", "value": "169046" }, { "name": "ICSD", "value": "28740" }, { "name": "ICSD", "value": "602951" }, { "name": "ICSD", "value": "656270" }, { "name": "ICSD", "value": "247510" }, { "name": "ICSD", "value": "86871" }, { "name": "ICSD", "value": "91864" }, { "name": "ICSD", "value": "86873" }, { "name": "ICSD", "value": "659042" }, { "name": "ICSD", "value": "628091" }, { "name": "ICSD", "value": "154983" }, { "name": "ICSD", "value": "68334" }, { "name": "ICSD", "value": "628115" }, { "name": "ICSD", "value": "628086" }, { "name": "ICSD", "value": "628089" }, { "name": "ICSD", "value": "603515" }, { "name": "ICSD", "value": "628094" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22811" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper(I) indium selenide (1/1/2)", "Dicopper(I) diindium selenide", "Copper(I) indium diselenide", "Copper indium diselenide", "Copper(I) indium selenide" ], "chemicalFormula": "InCuSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.476084862793195, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 203.94595208107626, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.44276636429687555, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0045999999999999375, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42d", "name": "Space Group" }, { "scalars": 122, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 71.0, 45.0, 44.0, -0.0, -0.0, 0.0 ], [ 45.0, 71.0, 44.0, 0.0, -0.0, -0.0 ], [ 44.0, 44.0, 69.0, -0.0, -0.0, 0.0 ], [ -0.0, 0.0, -0.0, 30.0, -0.0, 0.0 ], [ -0.0, -0.0, -0.0, 0.0, 30.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 30.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 27.5, -10.9, -10.5, 0.0, 0.0, -0.0 ], [ -10.9, 27.5, -10.5, -0.0, -0.0, 0.0 ], [ -10.5, -10.5, 27.7, 0.0, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, 32.9, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, 0.0, 32.9, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, -0.0, 33.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.89, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In2Cu2Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.14087864, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22811.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22812", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22812" }, { "name": "ICSD", "value": "410969" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22812" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iridium indium (1/2)" ], "chemicalFormula": "In2Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.359053016658217, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 246.67666377234607, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17112522583333364, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5500000000000002e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In8Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.29222819, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22812.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22813", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22813" }, { "name": "ICSD", "value": "107367" }, { "name": "ICSD", "value": "602807" }, { "name": "ICSD", "value": "54391" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22813" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel tin uranium (2/1/2)", "Uranium nickel stannide (2/2/1)" ], "chemicalFormula": "U2Ni2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.720287037532248, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 185.93298418356815, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17266914100000008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.034587125265624685, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00109634, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Ni4Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.03172021, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22813.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22814", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22814" }, { "name": "ICSD", "value": "96154" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22814" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium titanium silicide (2/3/4)" ], "chemicalFormula": "U2Ti3Si4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.921376948681268, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 306.89509151973164, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5769936555555562, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0234221941666668, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.026719616666666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Ti6Si8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -146.35500192, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22814.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22816", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22816" }, { "name": "ICSD", "value": "85993" }, { "name": "ICSD", "value": "53892" }, { "name": "ICSD", "value": "637701" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22816" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium terbium germanide (1/1/1)", "Germanium rhodium terbium (1/1/1)", "Terbium rhodium germanide (1/1/1)" ], "chemicalFormula": "TbGeRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.61533920391797, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 231.04826676884906, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9674747630555546, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Ge4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.00424111, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22816.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22817", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22817" }, { "name": "ICSD", "value": "62049" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22817" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tantalum telluride (1/4)" ], "chemicalFormula": "TaTe4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.526391805428901, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 305.0625299264278, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.24906594400000018, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01292949633333329, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.56e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mcc", "name": "Space Group" }, { "scalars": 124, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ta2Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.33685036, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22817.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2282", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2282" }, { "name": "ICSD", "value": "246917" }, { "name": "ICSD", "value": "646337" }, { "name": "ICSD", "value": "43717" }, { "name": "ICSD", "value": "68167" }, { "name": "ICSD", "value": "40328" }, { "name": "ICSD", "value": "68169" }, { "name": "ICSD", "value": "166474" }, { "name": "ICSD", "value": "646347" }, { "name": "ICSD", "value": "76684" }, { "name": "ICSD", "value": "646354" }, { "name": "ICSD", "value": "56016" }, { "name": "ICSD", "value": "68168" }, { "name": "ICSD", "value": "86354" }, { "name": "ICSD", "value": "646356" }, { "name": "ICSD", "value": "169569" }, { "name": "ICSD", "value": "166452" }, { "name": "ICSD", "value": "659263" }, { "name": "ICSD", "value": "22369" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2282" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel duo-disulfide", "Nickel disulfide", "Gersdorffite (III)", "Nickel(IV) sulfide", "Nickel persulfide", "Trogtalite", "Vaesite", "Nickel sulfide (1/2)", "Nickel sulfide (1/2) - vaesite type" ], "chemicalFormula": "NiS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.629996357477925, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 176.20146571402458, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.686349010208333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0025131083333333336, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ni4S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.06008117, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2282.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22821", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22821" }, { "name": "ICSD", "value": "50945" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22821" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead tin(IV) bis(phosphate(V))" ], "chemicalFormula": "SnP2PbO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.154736771834195, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 664.7039906179896, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4698524265575394, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7883, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sn4P8Pb4O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -328.09681653, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22821.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22826", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22826" }, { "name": "ICSD", "value": "71218" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22826" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium niobium oxide (1/8/14)" ], "chemicalFormula": "KNb8O14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.665441156558881, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 589.9163904407092, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7743393466304345, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.867391304347826e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Nb16O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -410.20440475, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22826.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22827", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22827" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22827" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Er15C19", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.095386403047879, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 999.4169463412073, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3395256663602946, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mnc", "name": "Space Group" }, { "scalars": 128, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er30C38", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -510.7454184, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22827.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22828", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22828" }, { "name": "ICSD", "value": "20694" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22828" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium digermanate" ], "chemicalFormula": "Eu2Ge2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.913376407922009, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 630.3679578148651, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.650624000340909, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0909086136363637, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_12_12", "name": "Space Group" }, { "scalars": 92, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "422", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu8Ge8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -354.63268942, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22828.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2283", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2283" }, { "name": "ICSD", "value": "625675" }, { "name": "ICSD", "value": "102737" }, { "name": "ICSD", "value": "102738" }, { "name": "ICSD", "value": "625667" }, { "name": "ICSD", "value": "625704" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2283" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt zirconium (1/1)" ], "chemicalFormula": "ZrCo", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.6624307620733925, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 32.54083127247948, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.28187688249999887, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30763215, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 196.0, 98.0, 98.0, 0.0, 0.0, 0.0 ], [ 98.0, 196.0, 98.0, 0.0, 0.0, 0.0 ], [ 98.0, 98.0, 196.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 41.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 41.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.7, -2.6, -2.6, 0.0, 0.0, 0.0 ], [ -2.6, 7.7, -2.6, 0.0, 0.0, 0.0 ], [ -2.6, -2.6, 7.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr1Co1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.22275396, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2283.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22830", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22830" }, { "name": "ICSD", "value": "86036" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22830" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium rhodium silicide (1/5/3)" ], "chemicalFormula": "DySi3Rh5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.209745954587689, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 823.5678062139283, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9806772211111102, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy6Si18Rh30", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -398.68573344, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22830.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2284", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2284" }, { "name": "ICSD", "value": "9922" }, { "name": "ICSD", "value": "6277" }, { "name": "ICSD", "value": "66014" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2284" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver(II) fluoride" ], "chemicalFormula": "AgF2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.315183366775976, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 182.2812148706989, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4465389791266665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00835956833333329, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ag4F8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.04980938, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2284.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22841", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22841" }, { "name": "ICSD", "value": "67186" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22841" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium phyllo-pentathiodiindate" ], "chemicalFormula": "Ba2In2S5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.250552375196854, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2077.1306457397623, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6839218975347228, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9866000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba16In16S40", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -334.1928875, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22841.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22846", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22846" }, { "name": "ICSD", "value": "23285" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22846" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium sulfide (5/4)" ], "chemicalFormula": "In5S4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.545039799018694, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2052.8392493569067, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6704418604166674, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07888614583333275, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In40S32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -267.9957147, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22846.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22848", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22848" }, { "name": "ICSD", "value": "201696" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22848" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Chlorine" ], "chemicalFormula": "Cl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.686775540169154, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 139.60621307162012, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5423, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1.0, -0.0, 1.0, 0.0, 0.0, 0.0 ], [ -0.0, 10.0, 3.0, 0.0, 0.0, 0.0 ], [ 1.0, 3.0, 6.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1342.8, 117.9, -365.7, 0.0, 0.0, 0.0 ], [ 117.9, 128.3, -100.7, 0.0, 0.0, 0.0 ], [ -365.7, -100.7, 314.0, -0.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 229.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 2575.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 4816.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 16.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.34623409, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22848.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22849", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22849" }, { "name": "ICSD", "value": "53634" }, { "name": "ICSD", "value": "26083" }, { "name": "ICSD", "value": "78791" }, { "name": "ICSD", "value": "36182" }, { "name": "ICSD", "value": "56570" }, { "name": "ICSD", "value": "56573" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22849" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Bismuth iodide - HP", "Bismuth iodide", "Bismuth triiodide" ], "chemicalFormula": "BiI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.787148680741815, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 409.09927319242615, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4869129000000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5339, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.14625e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 14.0, 5.0, 0.0, -0.0, -0.0, 0.0 ], [ 5.0, 14.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 2.0, 0.0, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 5.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 83.3, -27.9, -12.3, 12.5, 24.6, -0.0 ], [ -27.9, 83.3, -12.3, -12.5, -24.6, -0.0 ], [ -12.3, -12.3, 519.0, 0.0, 0.0, 0.0 ], [ 12.5, -12.5, -0.0, 2634.0, -0.0, -49.3 ], [ 24.6, -24.6, 0.0, -0.0, 2634.0, 25.0 ], [ -0.0, -0.0, 0.0, -49.3, 25.0, 222.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 13.69, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Bi2I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.77498788, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22849.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2285", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2285" }, { "name": "ICSD", "value": "93891" }, { "name": "ICSD", "value": "43693" }, { "name": "ICSD", "value": "33934" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2285" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iridium telluride (1/2)", "Iridium(III) duo-ditelluride", "Shuangfengite", "Iridium duo-telluride" ], "chemicalFormula": "Te2Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.731598828203557, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 76.34442762517837, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2591957366666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03113635000000059, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Te2Ir1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.92897346, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2285.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22850", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22850" }, { "name": "ICSD", "value": "25771" }, { "name": "ICSD", "value": "22090" }, { "name": "ICSD", "value": "22091" }, { "name": "ICSD", "value": "22092" }, { "name": "ICSD", "value": "22093" }, { "name": "ICSD", "value": "414040" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22850" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ruthenium(III) chloride - beta", "Ruthenium chloride - beta" ], "chemicalFormula": "RuCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2372338576051, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.8013872305957, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9832350374450005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0021241856250000524, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09451545, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ru2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.92270097, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22850.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22851", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22851" }, { "name": "ICSD", "value": "622368" }, { "name": "ICSD", "value": "43434" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22851" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium chloride", "Sodium chloride - HP" ], "chemicalFormula": "NaCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.254851358949334, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0389757867156, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9502857691300002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15451220999999782, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9718999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Na1Cl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.46727075, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22851.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22853", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22853" }, { "name": "ICSD", "value": "26108" }, { "name": "ICSD", "value": "83878" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22853" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Molybdenum(III) chloride - alpha" ], "chemicalFormula": "MoCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2113528549296557, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 209.2111196461701, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2693277799449998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03334929805555564, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15079999999999982, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4999998375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.0, 2.0, 1.0, 0.0, -0.0, 0.0 ], [ 2.0, 79.0, 20.0, 0.0, 0.0, 0.0 ], [ 1.0, 20.0, 55.0, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.0, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 221.7, -3.9, -2.8, 0.0, 110.9, 0.0 ], [ -3.9, 14.0, -5.0, 0.0, -15.0, 0.0 ], [ -2.8, -5.0, 20.1, 0.0, 14.2, 0.0 ], [ 0.0, 0.0, 0.0, 53.9, 0.0, 5.3 ], [ 110.9, -15.0, 14.2, 0.0, 2879.3, 0.0 ], [ 0.0, 0.0, 0.0, 5.3, 0.0, 1940.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 59.7, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mo2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.40234424, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22853.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22854", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22854" }, { "name": "ICSD", "value": "72803" }, { "name": "ICSD", "value": "56830" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22854" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium iodide (2/5)" ], "chemicalFormula": "Pr2I5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.951386299580406, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 614.6215385099811, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4160104028571427, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13020000000000032, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14294632857142855, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr4I10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.12838572, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22854.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22855", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22855" }, { "name": "ICSD", "value": "76648" }, { "name": "ICSD", "value": "26722" }, { "name": "ICSD", "value": "23277" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22855" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury chloride" ], "chemicalFormula": "HgCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.602845139816907, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 391.78348278191186, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9932481921733335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8686, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1099999999999998e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Hg4Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.16454792, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22855.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22856", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22856" }, { "name": "ICSD", "value": "604448" }, { "name": "ICSD", "value": "171570" }, { "name": "ICSD", "value": "30775" }, { "name": "ICSD", "value": "617018" }, { "name": "ICSD", "value": "617019" }, { "name": "ICSD", "value": "617021" }, { "name": "ICSD", "value": "617027" }, { "name": "ICSD", "value": "617028" }, { "name": "ICSD", "value": "171863" }, { "name": "ICSD", "value": "171864" }, { "name": "ICSD", "value": "171865" }, { "name": "ICSD", "value": "153946" }, { "name": "ICSD", "value": "153947" }, { "name": "ICSD", "value": "153948" }, { "name": "ICSD", "value": "153949" }, { "name": "ICSD", "value": "153950" }, { "name": "ICSD", "value": "153951" }, { "name": "ICSD", "value": "153952" }, { "name": "ICSD", "value": "153953" }, { "name": "ICSD", "value": "201066" }, { "name": "ICSD", "value": "89323" }, { "name": "ICSD", "value": "89324" }, { "name": "ICSD", "value": "89325" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22856" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Bismuth sulfide", "Dibismuth trisulfide", "Stibnite", "Bismuth sulfide (2/3)", "Bismuthinite" ], "chemicalFormula": "Bi2S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.47823090985951, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 527.1659681401552, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7474239489374994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3617999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.545000000000001e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 55.0, 11.0, 20.0, 0.0, 0.0, 0.0 ], [ 11.0, 19.0, 11.0, 0.0, 0.0, 0.0 ], [ 20.0, 11.0, 80.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, -1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 21.8, -10.5, -3.9, 0.0, 0.0, 0.0 ], [ -10.5, 63.1, -6.4, 0.0, 0.0, 0.0 ], [ -3.9, -6.4, 14.3, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, -0.0, -811.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 57.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.43, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -13.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Bi8S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.58281837, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22856.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22857", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22857" }, { "name": "ICSD", "value": "156480" }, { "name": "ICSD", "value": "27490" }, { "name": "ICSD", "value": "15467" }, { "name": "ICSD", "value": "15468" }, { "name": "ICSD", "value": "15469" }, { "name": "ICSD", "value": "15470" }, { "name": "ICSD", "value": "246418" }, { "name": "ICSD", "value": "246419" }, { "name": "ICSD", "value": "31159" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22857" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium(II) chloride", "Chromium(II) chloride - alpha", "Chromium(II) dichloride" ], "chemicalFormula": "CrCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7382020513315837, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.06403303831323, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3260172671733337, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0622775309259298, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7019000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3333368333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr2Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.24861803, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22857.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22858", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22858" }, { "name": "ICSD", "value": "26761" }, { "name": "ICSD", "value": "55193" }, { "name": "ICSD", "value": "55194" }, { "name": "ICSD", "value": "55195" }, { "name": "ICSD", "value": "55196" }, { "name": "ICSD", "value": "55197" }, { "name": "ICSD", "value": "55198" }, { "name": "ICSD", "value": "55199" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22858" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium iodide - LT", "Thallium iodide" ], "chemicalFormula": "TlI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.546835239552059, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 168.05562260459018, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6582427775000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02328396249999809, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1452, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tl2I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.40450623, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22858.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22859", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22859" }, { "name": "ICSD", "value": "36197" }, { "name": "ICSD", "value": "157981" }, { "name": "ICSD", "value": "36189" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22859" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Moschelite", "Mercury(I) iodide", "Dimercury(I) iodide" ], "chemicalFormula": "HgI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.837554517056658, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 159.06778146797498, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2580796150000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6513, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.0, 5.0, 4.0, 0.0, 0.0, 0.0 ], [ 5.0, 8.0, 4.0, 0.0, 0.0, 0.0 ], [ 4.0, 4.0, 81.0, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 202.5, -119.5, -4.0, -0.0, 0.0, 0.0 ], [ -119.5, 202.5, -4.0, -0.0, 0.0, 0.0 ], [ -4.0, -4.0, 12.8, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 1409.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1409.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 202.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 21.85, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hg2I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -4.67781784, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22859.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2286", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2286" }, { "name": "ICSD", "value": "60433" }, { "name": "ICSD", "value": "642354" }, { "name": "ICSD", "value": "642355" }, { "name": "ICSD", "value": "168446" }, { "name": "ICSD", "value": "642353" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2286" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dilithium selenide", "Lithium selenide" ], "chemicalFormula": "Li2Se", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.826921412858203, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.53556430760779, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2626777595312497, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9746, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 66.0, 17.0, 17.0, 0.0, 0.0, 0.0 ], [ 17.0, 66.0, 17.0, 0.0, 0.0, 0.0 ], [ 17.0, 17.0, 66.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 28.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 16.9, -3.5, -3.5, 0.0, 0.0, 0.0 ], [ -3.5, 16.9, -3.5, 0.0, 0.0, 0.0 ], [ -3.5, -3.5, 16.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 35.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 35.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 35.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li2Se1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.09524385, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2286.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22860", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22860" }, { "name": "ICSD", "value": "171451" }, { "name": "ICSD", "value": "83678" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22860" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum(I) iodide" ], "chemicalFormula": "LaI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.630714046222174, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.13430435449223, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0850862437500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.9e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La2I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.23000798, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22860.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22861", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22861" }, { "name": "ICSD", "value": "58820" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22861" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth nickel (1/1)" ], "chemicalFormula": "NiBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.922377157765672, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 81.38938192881359, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2755398624999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29637720249999955, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ni2Bi2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.21744217, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22861.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22862", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22862" }, { "name": "ICSD", "value": "52232" }, { "name": "ICSD", "value": "52233" }, { "name": "ICSD", "value": "18189" }, { "name": "ICSD", "value": "165592" }, { "name": "ICSD", "value": "28948" }, { "name": "ICSD", "value": "100633" }, { "name": "ICSD", "value": "181148" }, { "name": "ICSD", "value": "622369" }, { "name": "ICSD", "value": "655785" }, { "name": "ICSD", "value": "53815" }, { "name": "ICSD", "value": "53816" }, { "name": "ICSD", "value": "41411" }, { "name": "ICSD", "value": "240598" }, { "name": "ICSD", "value": "240599" }, { "name": "ICSD", "value": "240600" }, { "name": "ICSD", "value": "240601" }, { "name": "ICSD", "value": "240602" }, { "name": "ICSD", "value": "240603" }, { "name": "ICSD", "value": "240604" }, { "name": "ICSD", "value": "61662" }, { "name": "ICSD", "value": "41439" }, { "name": "ICSD", "value": "162800" }, { "name": "ICSD", "value": "44277" }, { "name": "ICSD", "value": "169462" }, { "name": "ICSD", "value": "60280" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22862" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium chloride", "Halite" ], "chemicalFormula": "NaCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.105306382706266, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 46.096137758208265, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.10479797913, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.003299999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 46.0, 11.0, 11.0, 0.0, 0.0, 0.0 ], [ 11.0, 46.0, 11.0, 0.0, 0.0, 0.0 ], [ 11.0, 11.0, 46.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 23.6, -4.4, -4.4, 0.0, 0.0, 0.0 ], [ -4.4, 23.6, -4.4, 0.0, 0.0, 0.0 ], [ -4.4, -4.4, 23.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 81.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 81.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 81.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na1Cl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.77629517, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22862.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22863", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22863" }, { "name": "ICSD", "value": "246688" }, { "name": "ICSD", "value": "78268" }, { "name": "ICSD", "value": "78269" }, { "name": "ICSD", "value": "246687" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22863" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper(I) iodide - V" ], "chemicalFormula": "CuI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.702226378067869, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 110.9217337193479, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14291561249999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01351937000000003, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5721999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 43.0, -1.0, 4.0, 0.0, 0.0, 0.0 ], [ -1.0, 43.0, 4.0, 0.0, 0.0, 0.0 ], [ 4.0, 4.0, 5.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -2.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 25.9, 3.1, -25.1, 0.0, 0.0, 0.0 ], [ 3.1, 25.9, -25.1, 0.0, 0.0, 0.0 ], [ -25.1, -25.1, 242.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 2385.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 2385.6, 0.0 ], [ -0.0, -0.0, -0.0, -0.0, -0.0, -447.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 21.53, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cu2I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.80740563, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22863.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22864", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22864" }, { "name": "ICSD", "value": "42568" }, { "name": "ICSD", "value": "42567" }, { "name": "ICSD", "value": "616982" }, { "name": "ICSD", "value": "77111" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22864" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Platinum bismuth (1/2) - alpha", "Insizwaite", "Platinum bismuthide (1/2)", "Platinum bismutide (1/2)" ], "chemicalFormula": "Bi2Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.762374963294842, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 319.0580918189382, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.24374530750000054, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0030907274999982803, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.075e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 125.0, 60.0, 60.0, 0.0, 0.0, 0.0 ], [ 60.0, 125.0, 60.0, 0.0, 0.0, 0.0 ], [ 60.0, 60.0, 125.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.5, -3.7, -3.7, 0.0, 0.0, 0.0 ], [ -3.7, 11.5, -3.7, 0.0, 0.0, 0.0 ], [ -3.7, -3.7, 11.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 54.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 54.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 54.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Bi8Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.20563357, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22864.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22865", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22865" }, { "name": "ICSD", "value": "44289" }, { "name": "ICSD", "value": "53847" }, { "name": "ICSD", "value": "655032" }, { "name": "ICSD", "value": "22173" }, { "name": "ICSD", "value": "622366" }, { "name": "ICSD", "value": "622367" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22865" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cesium chloride", "Cesium cjloride" ], "chemicalFormula": "CsCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.749127006452857, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 74.5682292379208, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.21742017663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04779838500000011, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9881, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 34.0, 6.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 34.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 6.0, 34.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 31.4, -4.7, -4.7, 0.0, 0.0, 0.0 ], [ -4.7, 31.4, -4.7, 0.0, 0.0, 0.0 ], [ -4.7, -4.7, 31.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 197.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 197.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 197.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cs1Cl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.54430625, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22865.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22866", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22866" }, { "name": "ICSD", "value": "43545" }, { "name": "ICSD", "value": "616691" }, { "name": "ICSD", "value": "58787" }, { "name": "ICSD", "value": "616689" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22866" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium bismuthide (1/1)", "Bismuth holmium (1/1)" ], "chemicalFormula": "HoBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.891814502062392, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 62.768393342766394, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8341353950000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.84e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho1Bi1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.13116467, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22866.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22867", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22867" }, { "name": "ICSD", "value": "18017" }, { "name": "ICSD", "value": "44286" }, { "name": "ICSD", "value": "53845" }, { "name": "ICSD", "value": "53830" }, { "name": "ICSD", "value": "22167" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22867" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Rubidium bromide" ], "chemicalFormula": "RbBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1643778092572417, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.78050690801828, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.773135795, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1927, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.21e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 30.0, 6.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 30.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 6.0, 30.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 4.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 36.1, -6.0, -6.0, 0.0, 0.0, 0.0 ], [ -6.0, 36.1, -6.0, 0.0, 0.0, 0.0 ], [ -6.0, -6.0, 36.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 238.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 238.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 238.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.42, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Rb1Br1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.14064914, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22867.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22868", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22868" }, { "name": "ICSD", "value": "58852" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22868" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth rhodium (1/1)" ], "chemicalFormula": "BiRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.314392801651167, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.1127425773964, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12984896249999966, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28125069062499897, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.2e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Bi2Rh2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.94443623, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22868.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22869", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22869" }, { "name": "ICSD", "value": "61334" }, { "name": "ICSD", "value": "62063" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22869" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dioxochlorine chlorate(VII)", "Chloryl perchlorate" ], "chemicalFormula": "ClO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1210328863291013, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 261.3329882762675, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5019053005025, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3649, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cl4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.84474374, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22869.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2287", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2287" }, { "name": "ICSD", "value": "79235" }, { "name": "ICSD", "value": "653588" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2287" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Rhodium silicide (1/1)" ], "chemicalFormula": "SiRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.028790463723894, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 108.36783188376968, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8053899725000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017358396249999686, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.75e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 214.0, 136.0, 125.0, 0.0, 45.0, 0.0 ], [ 136.0, 386.0, 163.0, 0.0, -8.0, 0.0 ], [ 125.0, 163.0, 321.0, 0.0, 5.0, 0.0 ], [ 0.0, 0.0, 0.0, 121.0, 0.0, -18.0 ], [ 45.0, -8.0, 5.0, 0.0, 92.0, 0.0 ], [ 0.0, 0.0, 0.0, -18.0, 0.0, 106.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.0, -2.1, -2.0, 0.0, -4.0, 0.0 ], [ -2.1, 3.8, -1.2, 0.0, 1.4, 0.0 ], [ -2.0, -1.2, 4.5, 0.0, 0.6, 0.0 ], [ 0.0, 0.0, 0.0, 8.5, 0.0, 1.4 ], [ -4.0, 1.4, 0.6, 0.0, 12.9, 0.0 ], [ 0.0, 0.0, 0.0, 1.4, 0.0, 9.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 184.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 90.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 171.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 196.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.95, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Si4Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.54159142, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2287.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22870", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22870" }, { "name": "ICSD", "value": "23126" }, { "name": "ICSD", "value": "55187" }, { "name": "ICSD", "value": "55188" }, { "name": "ICSD", "value": "55189" }, { "name": "ICSD", "value": "55190" }, { "name": "ICSD", "value": "55191" }, { "name": "ICSD", "value": "55192" }, { "name": "ICSD", "value": "62239" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22870" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium monobromide", "Indium(I) bromide" ], "chemicalFormula": "InBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.737183204450242, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 136.51296385210694, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6904768949999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2574999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.725e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 25.0, 8.0, 16.0, 0.0, 0.0, 0.0 ], [ 8.0, 17.0, 3.0, 0.0, 0.0, 0.0 ], [ 16.0, 3.0, 25.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 78.0, -28.3, -45.9, 0.0, 0.0, 0.0 ], [ -28.3, 71.2, 8.3, 0.0, 0.0, 0.0 ], [ -45.9, 8.3, 68.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 283.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 79.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 152.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.56, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In2Br2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.46306252, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22870.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22871", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22871" }, { "name": "ICSD", "value": "23944" }, { "name": "ICSD", "value": "35315" }, { "name": "ICSD", "value": "32702" }, { "name": "ICSD", "value": "23163" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22871" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium(III) chloride", "Zirconium(III) chloride - beta" ], "chemicalFormula": "ZrCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.562224232631578, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 256.10113076712884, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.181014861195, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0002170125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.0, 1.0, 2.0, 0.0, 0.0, 0.0 ], [ 1.0, 3.0, 2.0, 0.0, 0.0, 0.0 ], [ 2.0, 2.0, 77.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 482.3, -195.5, -6.0, 0.0, 0.0, -0.0 ], [ -195.5, 482.3, -6.0, 0.0, 0.0, -0.0 ], [ -6.0, -6.0, 13.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 2673.4, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 2673.4, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 1355.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 45.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.06908401, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22871.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22872", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22872" }, { "name": "ICSD", "value": "8258" }, { "name": "ICSD", "value": "22191" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22872" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Antimony Chloride", "Antimony trichloride" ], "chemicalFormula": "SbCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6287913918556614, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 576.3872771238864, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3137734168200002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7419, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.17375e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.0, 3.0, 1.0, 0.0, 0.0, 0.0 ], [ 3.0, 1.0, 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 1.0, 2.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 2.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 207.5, -392.6, 61.8, 0.0, 0.0, 0.0 ], [ -392.6, 1593.7, -448.1, 0.0, 0.0, 0.0 ], [ 61.8, -448.1, 676.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1185.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 767.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 446.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 5.94, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sb4Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.56390471, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22872.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22873", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22873" }, { "name": "ICSD", "value": "44129" }, { "name": "ICSD", "value": "617131" }, { "name": "ICSD", "value": "108125" }, { "name": "ICSD", "value": "617126" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22873" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth samarium (1/1)", "Samarium bismutide (1/1)", "Samarium bismuthide (1/1)" ], "chemicalFormula": "SmBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.90650622519801, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 66.9958236148252, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9251403500000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.8e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm1Bi1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.451049, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22873.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22874", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22874" }, { "name": "ICSD", "value": "22140" }, { "name": "ICSD", "value": "15559" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22874" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Phosphorus(V) bromide", "Phosphorus(V) pentabromide" ], "chemicalFormula": "PBr5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.123230948174181, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 915.5283857142978, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34219825676587323, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6183, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1745833333333336e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "P4Br20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.41377949, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22874.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22875", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22875" }, { "name": "ICSD", "value": "44936" }, { "name": "ICSD", "value": "181756" }, { "name": "ICSD", "value": "61532" }, { "name": "ICSD", "value": "53853" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22875" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Thallium bromide" ], "chemicalFormula": "TlBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.068918915370424, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 66.7810922784175, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8405201199999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.045157810000000076, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9877, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 50.0, 17.0, 17.0, 0.0, 0.0, 0.0 ], [ 17.0, 50.0, 17.0, 0.0, 0.0, 0.0 ], [ 17.0, 17.0, 50.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 24.1, -6.1, -6.1, 0.0, 0.0, 0.0 ], [ -6.1, 24.1, -6.1, 0.0, 0.0, 0.0 ], [ -6.1, -6.1, 24.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 172.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 172.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 172.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.44, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Tl1Br1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.67676334, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22875.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22876", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22876" }, { "name": "ICSD", "value": "38169" }, { "name": "ICSD", "value": "27252" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22876" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium triiodide", "Cesium iodide" ], "chemicalFormula": "CsI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.985385860624606, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 856.0115788748309, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.843260863125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8986, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.4925e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cs4I12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.14334437, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22876.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22877", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22877" }, { "name": "ICSD", "value": "246905" }, { "name": "ICSD", "value": "15901" }, { "name": "ICSD", "value": "22101" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22877" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vanadium(II) chloride", "Vanadium dichloride" ], "chemicalFormula": "VCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8731135174306135, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.42273650137247, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5431709221733325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2546000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999998333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "V1Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.21496636, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22877.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22878", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22878" }, { "name": "ICSD", "value": "616808" }, { "name": "ICSD", "value": "616811" }, { "name": "ICSD", "value": "58805" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22878" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth magnesium (1/1)", "Bismuth manganese (1/1)" ], "chemicalFormula": "MnBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.599129079084495, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 101.92819432336182, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45054937431034503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45054937431034414, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0368588, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn2Bi2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.28183204, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22878.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22879", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22879" }, { "name": "ICSD", "value": "616994" }, { "name": "ICSD", "value": "106955" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22879" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth plutonium (1/1)", "Plutonium bismuth (1/1)" ], "chemicalFormula": "PuBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.679306929944183, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.40378604329935, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3010308384374998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007600000000000051, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5403122, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1Bi1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.81649745, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22879.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2288", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2288" }, { "name": "ICSD", "value": "649960" }, { "name": "ICSD", "value": "77985" }, { "name": "ICSD", "value": "649958" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2288" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium selenide (1/1)", "Plutonium(II) selenide" ], "chemicalFormula": "PuSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.535223936934386, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 50.904247801135284, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.525623517734374, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9048589, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1Se1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.8725176, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2288.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22880", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22880" }, { "name": "ICSD", "value": "409571" }, { "name": "ICSD", "value": "52365" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22880" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron bromide" ], "chemicalFormula": "FeBr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.536917502799626, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 78.93028685433177, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.44087835999999986, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5376999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3333333333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 52.0, 14.0, 2.0, -0.0, -0.0, 0.0 ], [ 14.0, 52.0, 2.0, 0.0, 0.0, 0.0 ], [ 2.0, 2.0, 4.0, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 19.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 21.1, -5.7, -6.2, 16.5, 0.0, -0.0 ], [ -5.7, 21.1, -6.2, -16.5, -0.0, -0.0 ], [ -6.2, -6.2, 227.3, 0.0, -0.0, 0.0 ], [ 16.5, -16.5, 0.0, 2254.7, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, 2254.7, 33.0 ], [ -0.0, -0.0, 0.0, -0.0, 33.0, 53.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 47.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe1Br2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.04169379, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22880.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22881", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22881" }, { "name": "ICSD", "value": "86440" }, { "name": "ICSD", "value": "62202" }, { "name": "ICSD", "value": "30255" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22881" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cadmium chloride", "Cadmium dichloride" ], "chemicalFormula": "CdCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.611054875232729, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.29808571140543, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4856593721733333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5214, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3333333333333334e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 42.0, 15.0, 1.0, -0.0, 0.0, 0.0 ], [ 15.0, 42.0, 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 1.0, 2.0, -0.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 13.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 28.0, -10.1, -7.6, 8.6, 0.0, 0.0 ], [ -10.1, 28.0, -7.6, -8.6, 0.0, 0.0 ], [ -7.6, -7.6, 423.2, 0.0, 0.0, 0.0 ], [ 8.6, -8.6, 0.0, 2240.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 2240.6, 17.2 ], [ 0.0, 0.0, 0.0, 0.0, 17.2, 76.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 38.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cd1Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.87903218, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22881.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22882", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22882" }, { "name": "ICSD", "value": "56780" }, { "name": "ICSD", "value": "26045" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22882" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Ytterbium(II) bromide", "Ytterbium(II) bromide - HT" ], "chemicalFormula": "YbBr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.567330338357569, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 198.55371432479555, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.109353366666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4989, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.733333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 22.0, 18.0, 10.0, 0.0, 0.0, 0.0 ], [ 18.0, 35.0, 16.0, 0.0, 0.0, 0.0 ], [ 10.0, 16.0, 40.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 26.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 76.5, -36.7, -4.6, 0.0, 0.0, 0.0 ], [ -36.7, 52.9, -12.0, 0.0, 0.0, 0.0 ], [ -4.6, -12.0, 30.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 89.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 104.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 38.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.77, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Yb2Br4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.22946692, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22882.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22883", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22883" }, { "name": "ICSD", "value": "24265" }, { "name": "ICSD", "value": "77325" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22883" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lead iodide" ], "chemicalFormula": "PbI2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.112643479625075, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.73140428228956, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6757985166666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4224, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 18.0, 4.0, 1.0, -0.0, -0.0, 0.0 ], [ 4.0, 18.0, 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 1.0, 2.0, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 7.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 60.8, -12.7, -24.8, 3.5, -0.0, -0.0 ], [ -12.7, 60.8, -24.8, -3.5, -0.0, -0.0 ], [ -24.8, -24.8, 578.5, -0.0, -0.0, 0.0 ], [ 3.5, -3.5, -0.0, 2269.6, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, 2269.6, 6.9 ], [ -0.0, -0.0, 0.0, -0.0, 6.9, 147.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 17.76, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pb1I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.7656574, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22883.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22885", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22885" }, { "name": "ICSD", "value": "26625" }, { "name": "ICSD", "value": "260950" }, { "name": "ICSD", "value": "28334" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22885" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Xenon fluoride", "Xenon(II) difluoride", "Xenon(II) fluoride" ], "chemicalFormula": "XeF2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.870911862447184, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 72.62172905121022, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7930456807933335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6861999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Xe1F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.25598816, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22885.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22886", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22886" }, { "name": "ICSD", "value": "58866" }, { "name": "ICSD", "value": "603085" }, { "name": "ICSD", "value": "165126" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22886" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium bismuthide (1/1)", "Bismuth uranium (1/1)", "Uranium bismuthide - NaCl-type" ], "chemicalFormula": "UBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.520047405657165, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.43344642313225, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2049934974999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2049934975000003, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.44261255, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1Bi1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.76701592, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22886.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22887", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22887" }, { "name": "ICSD", "value": "60318" }, { "name": "ICSD", "value": "22039" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22887" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Europium(II) chloride" ], "chemicalFormula": "EuCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.760382522261131, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 310.9702277853788, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7450378371733337, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2143999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.333333291666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 53.0, 19.0, 21.0, 0.0, 0.0, 0.0 ], [ 19.0, 42.0, 13.0, 0.0, 0.0, 0.0 ], [ 21.0, 13.0, 37.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 19.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 26.7, -8.7, -11.7, 0.0, 0.0, 0.0 ], [ -8.7, 29.5, -5.6, 0.0, 0.0, 0.0 ], [ -11.7, -5.6, 35.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 125.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 53.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 156.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.89, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Eu4Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.21756288, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22887.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22888", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22888" }, { "name": "ICSD", "value": "14220" }, { "name": "ICSD", "value": "173969" }, { "name": "ICSD", "value": "246714" }, { "name": "ICSD", "value": "56763" }, { "name": "ICSD", "value": "56764" }, { "name": "ICSD", "value": "56765" }, { "name": "ICSD", "value": "56766" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22888" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium dibromide", "Calcium bromide" ], "chemicalFormula": "CaBr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.226876483895035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.72121952579997, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0538298066666663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5304, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.8333333333333335e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 20.0, 17.0, 15.0, 0.0, 0.0, 0.0 ], [ 17.0, 32.0, 19.0, 0.0, 0.0, 0.0 ], [ 15.0, 19.0, 45.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 22.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 98.0, -44.2, -14.8, 0.0, 0.0, 0.0 ], [ -44.2, 60.4, -10.2, 0.0, 0.0, 0.0 ], [ -14.8, -10.2, 31.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 100.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 117.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 44.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.98, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca2Br4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.83643818, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22888.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22889", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22889" }, { "name": "ICSD", "value": "2459" }, { "name": "ICSD", "value": "1692" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22889" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Zinc chloride" ], "chemicalFormula": "ZnCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6753567103751505, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 338.4316747569326, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.53775572884, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0008014533333344787, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.04, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.358333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 19.0, 6.0, 2.0, 0.0, 0.0, 0.0 ], [ 6.0, 9.0, 3.0, 0.0, 0.0, 0.0 ], [ 2.0, 3.0, 18.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 68.2, -45.9, -0.4, 0.0, 0.0, 0.0 ], [ -45.9, 147.3, -20.8, 0.0, 0.0, 0.0 ], [ -0.4, -20.8, 59.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 138.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 283.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 140.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.05, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.04881, 0.0 ], [ 0.0, 0.0, 0.0, -0.04161, 0.0, 0.0 ], [ -0.06959, 0.05054, 0.10249, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10249, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Zn4Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.57254664, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22889.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2289", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2289" }, { "name": "ICSD", "value": "606352" }, { "name": "ICSD", "value": "606379" }, { "name": "ICSD", "value": "57556" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2289" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium cerium (1/4)", "Aluminium cerium (4/1)", "Aluminum cerium (4/1)" ], "chemicalFormula": "CeAl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.040685700629197, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 101.93409781061537, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.289206858, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03831374500000173, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15254362, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce1Al4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.37832385, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2289.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22891", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22891" }, { "name": "ICSD", "value": "168809" }, { "name": "ICSD", "value": "27150" }, { "name": "ICSD", "value": "37367" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22891" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibismuth trioxide - defective fluorite structure, unstable, Pn3-m", "Bismuth oxide" ], "chemicalFormula": "Bi2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.864213412117735, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 174.5768110755324, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2998858287500006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35998215949999945, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pn-3m", "name": "Space Group" }, { "scalars": 224, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Bi4O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.92894428, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22891.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22892", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22892" }, { "name": "ICSD", "value": "414043" }, { "name": "ICSD", "value": "413692" }, { "name": "ICSD", "value": "413691" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22892" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ruthenium bromide", "Ruthenium(III)tribromide" ], "chemicalFormula": "RuBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.413499062853492, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 256.4322622560424, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3234737625000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0016076618750000549, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09491585, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ru2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.89559359, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22892.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22893", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22893" }, { "name": "ICSD", "value": "24262" }, { "name": "ICSD", "value": "30347" }, { "name": "ICSD", "value": "77324" }, { "name": "ICSD", "value": "52370" }, { "name": "ICSD", "value": "68819" }, { "name": "ICSD", "value": "42013" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22893" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead iodide", "Lead iodide - 2H" ], "chemicalFormula": "PbI2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.357292204063719, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 142.89369678552796, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6748841033333329, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0009144133333336413, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3702, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pb1I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.76291416, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22893.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22894", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22894" }, { "name": "ICSD", "value": "15589" }, { "name": "ICSD", "value": "27845" }, { "name": "ICSD", "value": "62790" }, { "name": "ICSD", "value": "62791" }, { "name": "ICSD", "value": "62792" }, { "name": "ICSD", "value": "65063" }, { "name": "ICSD", "value": "200102" }, { "name": "ICSD", "value": "63655" }, { "name": "ICSD", "value": "161580" }, { "name": "ICSD", "value": "31054" }, { "name": "ICSD", "value": "200104" }, { "name": "ICSD", "value": "200103" }, { "name": "ICSD", "value": "79677" }, { "name": "ICSD", "value": "79678" }, { "name": "ICSD", "value": "62789" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22894" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Silver iodide", "Silver iodide - B4", "Silver iodide - beta", "Iodargyrite" ], "chemicalFormula": "AgI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.329027744873251, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.3115505439582, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2827118325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0009864324999999674, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3958999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 34.0, 23.0, 18.0, 0.0, 0.0, 0.0 ], [ 23.0, 34.0, 18.0, 0.0, 0.0, 0.0 ], [ 18.0, 18.0, 38.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 58.2, -33.5, -11.7, 0.0, 0.0, 0.0 ], [ -33.5, 58.2, -11.7, 0.0, 0.0, 0.0 ], [ -11.7, -11.7, 37.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 195.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 195.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 183.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.09337, 0.0 ], [ 0.0, 0.0, 0.0, -0.09337, 0.0, 0.0 ], [ -0.12496, -0.12496, 0.19526, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19526, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Ag2I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.83243609, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22894.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22895", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22895" }, { "name": "ICSD", "value": "163427" }, { "name": "ICSD", "value": "163428" }, { "name": "ICSD", "value": "30085" }, { "name": "ICSD", "value": "9098" }, { "name": "ICSD", "value": "163436" }, { "name": "ICSD", "value": "60719" }, { "name": "ICSD", "value": "24771" }, { "name": "ICSD", "value": "23990" }, { "name": "ICSD", "value": "157431" }, { "name": "ICSD", "value": "78265" }, { "name": "ICSD", "value": "76611" }, { "name": "ICSD", "value": "33724" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22895" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Marshite high", "Copper(I) iodide - gamma", "Copper(I) iodide - alpha", "Copper(I) iodide", "Marshite" ], "chemicalFormula": "CuI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.757194916958562, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.93133765997505, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15480339500000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0016315874999999203, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1363000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 46.0, 30.0, 30.0, 0.0, 0.0, 0.0 ], [ 30.0, 46.0, 30.0, 0.0, 0.0, 0.0 ], [ 30.0, 30.0, 46.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 21.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 21.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 44.5, -17.6, -17.6, 0.0, 0.0, 0.0 ], [ -17.6, 44.5, -17.6, 0.0, 0.0, 0.0 ], [ -17.6, -17.6, 44.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 46.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 46.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 46.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.13569667, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.13569667, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.13569667 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.078345, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Cu1I1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.92747838, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22895.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22896", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22896" }, { "name": "ICSD", "value": "23146" }, { "name": "ICSD", "value": "31574" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22896" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum chloride" ], "chemicalFormula": "LaCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7187627611519996, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 219.03585925296954, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.85491862682, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6454, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 43.0, 17.0, 29.0, -0.0, 0.0, 0.0 ], [ 17.0, 43.0, 29.0, -0.0, -0.0, 0.0 ], [ 29.0, 29.0, 65.0, -0.0, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, 22.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 22.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, -0.0, 13.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 33.1, -4.6, -12.5, 0.0, -0.0, -0.0 ], [ -4.6, 33.1, -12.5, 0.0, 0.0, -0.0 ], [ -12.5, -12.5, 26.2, -0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 45.5, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 45.5, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 75.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.59, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.2139994, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22896.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22897", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22897" }, { "name": "ICSD", "value": "23720" }, { "name": "ICSD", "value": "36195" }, { "name": "ICSD", "value": "157979" }, { "name": "ICSD", "value": "31173" }, { "name": "ICSD", "value": "65441" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22897" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calomel", "Mercury(I) chloride", "Dimercury(I) chloride" ], "chemicalFormula": "HgCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.256325950997652, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 125.29992573903544, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8387473091300002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7243000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Hg2Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.47007209, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22897.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22898", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22898" }, { "name": "ICSD", "value": "53843" }, { "name": "ICSD", "value": "53827" }, { "name": "ICSD", "value": "52244" }, { "name": "ICSD", "value": "22158" }, { "name": "ICSD", "value": "44283" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22898" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Potassium iodide" ], "chemicalFormula": "KI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.972226224234307, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.74329737462163, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.49920484, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8512999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 23.0, 3.0, 3.0, 0.0, 0.0, 0.0 ], [ 3.0, 23.0, 3.0, 0.0, 0.0, 0.0 ], [ 3.0, 3.0, 23.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 4.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 45.1, -5.1, -5.1, 0.0, 0.0, 0.0 ], [ -5.1, 45.1, -5.1, 0.0, 0.0, 0.0 ], [ -5.1, -5.1, 45.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 272.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 272.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 272.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K1I1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.6163605, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22898.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22899", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22899" }, { "name": "ICSD", "value": "53820" }, { "name": "ICSD", "value": "44275" }, { "name": "ICSD", "value": "414244" }, { "name": "ICSD", "value": "27983" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22899" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium iodide", "Lithium iodide - alpha" ], "chemicalFormula": "LiI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.063405927270275, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.69687653968781, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.19887034, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03639570499999989, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2306, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.465e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 36.0, 13.0, 13.0, 0.0, 0.0, 0.0 ], [ 13.0, 36.0, 13.0, 0.0, 0.0, 0.0 ], [ 13.0, 13.0, 36.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 34.7, -9.3, -9.3, 0.0, 0.0, 0.0 ], [ -9.3, 34.7, -9.3, 0.0, 0.0, 0.0 ], [ -9.3, -9.3, 34.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 70.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 70.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 70.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li1I1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.8256555, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22899.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-229", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-229" }, { "name": "ICSD", "value": "105984" }, { "name": "ICSD", "value": "105985" }, { "name": "ICSD", "value": "650565" }, { "name": "ICSD", "value": "650566" }, { "name": "ICSD", "value": "650561" }, { "name": "ICSD", "value": "650550" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-229" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Rhodium zirconium (3/1)" ], "chemicalFormula": "ZrRh3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.586537477222715, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 62.7321981113343, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6848303200000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 319.0, 157.0, 157.0, 0.0, 0.0, 0.0 ], [ 157.0, 319.0, 157.0, 0.0, 0.0, 0.0 ], [ 157.0, 157.0, 319.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 140.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 140.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 140.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.6, -1.5, -1.5, 0.0, 0.0, 0.0 ], [ -1.5, 4.6, -1.5, 0.0, 0.0, 0.0 ], [ -1.5, -1.5, 4.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 211.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 211.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 211.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr1Rh3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.33600517, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-229.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2290", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2290" }, { "name": "ICSD", "value": "105283" }, { "name": "ICSD", "value": "645757" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2290" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium rhodium (1/2)" ], "chemicalFormula": "NdRh2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.283708912315646, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 113.04805218994153, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6656385683333331, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd2Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.92435884, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2290.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22901", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22901" }, { "name": "ICSD", "value": "61555" }, { "name": "ICSD", "value": "61661" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22901" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium iodide" ], "chemicalFormula": "KI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3572259400046143, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 82.10768816424441, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4294548950000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06974994499999987, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.24, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.35e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "K1I1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.47686061, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22901.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22902", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22902" }, { "name": "ICSD", "value": "616780" }, { "name": "ICSD", "value": "58796" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22902" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth lithium (1/1)" ], "chemicalFormula": "LiBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.440326725247818, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.189535462216845, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37604437000000024, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.55e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Li1Bi1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.54360894, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22902.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22903", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22903" }, { "name": "ICSD", "value": "61536" }, { "name": "ICSD", "value": "22168" }, { "name": "ICSD", "value": "53831" }, { "name": "ICSD", "value": "53846" }, { "name": "ICSD", "value": "44287" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22903" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Rubidium iodide" ], "chemicalFormula": "RbI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3599671118045906, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 104.9571047398485, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5164153149999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.777, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 21.0, 4.0, 4.0, 0.0, 0.0, 0.0 ], [ 4.0, 21.0, 4.0, 0.0, 0.0, 0.0 ], [ 4.0, 4.0, 21.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 3.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 3.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 3.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 50.6, -8.0, -8.0, 0.0, 0.0, 0.0 ], [ -8.0, 50.6, -8.0, 0.0, 0.0, 0.0 ], [ -8.0, -8.0, 50.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 334.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 334.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 334.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.44, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Rb1I1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.51725264, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22903.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22904", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22904" }, { "name": "ICSD", "value": "246417" }, { "name": "ICSD", "value": "56421" }, { "name": "ICSD", "value": "56422" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22904" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium chloride", "Calcium chloride - HT" ], "chemicalFormula": "CaCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.105012317237251, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0994520071426, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.792824362173333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3548, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 59.0, 25.0, 25.0, 0.0, 0.0, 0.0 ], [ 25.0, 41.0, 29.0, 0.0, 0.0, 0.0 ], [ 25.0, 29.0, 41.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 30.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 24.1, -8.4, -8.4, 0.0, 0.0, 0.0 ], [ -8.4, 50.9, -30.9, 0.0, 0.0, 0.0 ], [ -8.4, -30.9, 50.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 33.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 87.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 87.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.53, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca2Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.7697503, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22904.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22905", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22905" }, { "name": "ICSD", "value": "44273" }, { "name": "ICSD", "value": "53818" }, { "name": "ICSD", "value": "52235" }, { "name": "ICSD", "value": "27981" }, { "name": "ICSD", "value": "26909" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22905" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium chloride" ], "chemicalFormula": "LiCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0582442680668143, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 34.20239672669833, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.10683898663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.25, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 54.0, 21.0, 21.0, 0.0, 0.0, 0.0 ], [ 21.0, 54.0, 21.0, 0.0, 0.0, 0.0 ], [ 21.0, 21.0, 54.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 25.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 25.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 25.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 23.7, -6.6, -6.6, 0.0, 0.0, 0.0 ], [ -6.6, 23.7, -6.6, 0.0, 0.0, 0.0 ], [ -6.6, -6.6, 23.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 40.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 40.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 40.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li1Cl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.37638453, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22905.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22906", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22906" }, { "name": "ICSD", "value": "53848" }, { "name": "ICSD", "value": "44290" }, { "name": "ICSD", "value": "53834" }, { "name": "ICSD", "value": "22174" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22906" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium bromide" ], "chemicalFormula": "CsBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.168220851249314, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.77918763126756, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7693662999999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.040376175000000014, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2433, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.495e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cs1Br1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.0233623, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22906.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22907", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22907" }, { "name": "ICSD", "value": "616632" }, { "name": "ICSD", "value": "58778" }, { "name": "ICSD", "value": "616629" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22907" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth dysprosium (1/1)" ], "chemicalFormula": "DyBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.724471315613544, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 63.433542304580214, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8595594750000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.245e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1Bi1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.20095425, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22907.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22908", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22908" }, { "name": "ICSD", "value": "2866" }, { "name": "ICSD", "value": "41179" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22908" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Bismuth chloride" ], "chemicalFormula": "BiCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.180391457915156, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 501.0376203246132, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3777818130700001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3547, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.0, 4.0, 0.0, 0.0, 0.0, 0.0 ], [ 4.0, 32.0, 1.0, 0.0, 0.0, 0.0 ], [ 0.0, 1.0, 6.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 2.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 275.1, -37.5, 8.0, 0.0, 0.0, 0.0 ], [ -37.5, 36.9, -8.7, -0.0, -0.0, -0.0 ], [ 8.0, -8.7, 166.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 233.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 528.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 167.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 4.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Bi4Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.62137921, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22908.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22909", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22909" }, { "name": "ICSD", "value": "27673" }, { "name": "ICSD", "value": "26154" }, { "name": "ICSD", "value": "15916" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22909" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Zinc chloride - alpha" ], "chemicalFormula": "ZnCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7553039868481988, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 164.30590896436425, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5385571821733333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0533, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42d", "name": "Space Group" }, { "scalars": 122, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.0, -1.0, 8.0, -0.0, -0.0, 0.0 ], [ -1.0, 12.0, 8.0, -0.0, -0.0, -0.0 ], [ 8.0, 8.0, 17.0, 0.0, -0.0, 0.0 ], [ -0.0, -0.0, 0.0, 8.0, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, 8.0, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, -0.0, 4.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 147.1, 69.6, -97.9, 0.0, -0.0, -0.0 ], [ 69.6, 147.1, -97.9, 0.0, -0.0, 0.0 ], [ -97.9, -97.9, 147.0, -0.0, 0.0, -0.0 ], [ 0.0, 0.0, -0.0, 133.3, -0.0, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 133.3, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 0.0, 244.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.023905, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.023905, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.11106 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.030575, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Zn2Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.79108204, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22909.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2291", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2291" }, { "name": "ICSD", "value": "646567" }, { "name": "ICSD", "value": "646568" }, { "name": "ICSD", "value": "76715" }, { "name": "ICSD", "value": "646575" }, { "name": "ICSD", "value": "163352" }, { "name": "ICSD", "value": "76634" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2291" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel silicide (1/2)" ], "chemicalFormula": "Si2Ni", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.7512305839828555, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 40.14471692456185, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35073972, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 160.0, 145.0, 145.0, 0.0, 0.0, 0.0 ], [ 145.0, 160.0, 145.0, 0.0, 0.0, 0.0 ], [ 145.0, 145.0, 160.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 75.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 75.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 75.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 47.4, -22.6, -22.6, 0.0, 0.0, 0.0 ], [ -22.6, 47.4, -22.6, 0.0, 0.0, 0.0 ], [ -22.6, -22.6, 47.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 150.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 150.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 150.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 10.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Si2Ni1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.68008833, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2291.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22912", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22912" }, { "name": "ICSD", "value": "106952" }, { "name": "ICSD", "value": "108115" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22912" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium bismuth (1/1)", "Neptunium bismuthide (1/1)" ], "chemicalFormula": "NpBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.460578126706782, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.61871329836238, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12745906312499855, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12745906312499855, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.00348735, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np1Bi1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.56961701, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22912.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22913", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22913" }, { "name": "ICSD", "value": "30090" }, { "name": "ICSD", "value": "60715" }, { "name": "ICSD", "value": "78274" }, { "name": "ICSD", "value": "78275" }, { "name": "ICSD", "value": "23989" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22913" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Copper(I) bromide", "Copper(I) bromide - gamma", "Copper(I) bromide - III" ], "chemicalFormula": "CuBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.1476633983342115, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 46.27425878205889, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.25428130999999965, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4859, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 53.0, 38.0, 38.0, 0.0, 0.0, 0.0 ], [ 38.0, 53.0, 38.0, 0.0, 0.0, 0.0 ], [ 38.0, 38.0, 53.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 45.6, -18.9, -18.9, 0.0, 0.0, 0.0 ], [ -18.9, 45.6, -18.9, 0.0, 0.0, 0.0 ], [ -18.9, -18.9, 45.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 56.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 56.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 56.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.88, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.31094667, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.31094667, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.31094667 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.179525, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Cu1Br1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.23638975, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22913.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22914", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22914" }, { "name": "ICSD", "value": "60164" }, { "name": "ICSD", "value": "23988" }, { "name": "ICSD", "value": "78270" }, { "name": "ICSD", "value": "60711" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22914" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Copper(I) chloride - II", "Copper(I) chloride", "Nantokite" ], "chemicalFormula": "CuCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.165254486125662, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 39.46738265036693, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.66933074663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5611999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 56.0, 45.0, 45.0, 0.0, 0.0, 0.0 ], [ 45.0, 56.0, 45.0, 0.0, 0.0, 0.0 ], [ 45.0, 45.0, 56.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 63.2, -28.1, -28.1, 0.0, 0.0, 0.0 ], [ -28.1, 63.2, -28.1, 0.0, 0.0, 0.0 ], [ -28.1, -28.1, 63.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 62.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 62.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 62.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.53, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.53685, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.53685, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.53685 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30995, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Cu1Cl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.69132482, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22914.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22915", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22915" }, { "name": "ICSD", "value": "43435" }, { "name": "ICSD", "value": "161582" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22915" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver iodide - HP", "Silver iodide - B2" ], "chemicalFormula": "AgI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.804926696811616, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.289251375, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10421277000000018, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3879110350000001, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.95e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ag1I1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -4.14236884, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22915.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22916", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22916" }, { "name": "ICSD", "value": "41440" }, { "name": "ICSD", "value": "61672" }, { "name": "ICSD", "value": "52239" }, { "name": "ICSD", "value": "53822" }, { "name": "ICSD", "value": "44278" }, { "name": "ICSD", "value": "18013" }, { "name": "ICSD", "value": "26910" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22916" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium bromide", "Halite" ], "chemicalFormula": "NaBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1207987414030085, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.74851881701975, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5864799074999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0899, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 46.0, 17.0, 17.0, 0.0, 0.0, 0.0 ], [ 17.0, 46.0, 17.0, 0.0, 0.0, 0.0 ], [ 17.0, 17.0, 46.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 27.0, -7.3, -7.3, 0.0, 0.0, 0.0 ], [ -7.3, 27.0, -7.3, 0.0, 0.0, 0.0 ], [ -7.3, -7.3, 27.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 101.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 101.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 101.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na1Br1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.11482283, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22916.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22917", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22917" }, { "name": "ICSD", "value": "78276" }, { "name": "ICSD", "value": "78277" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22917" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper(I) bromide - IV" ], "chemicalFormula": "CuBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.155570213584964, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.40658097906609, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2520940074999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002187302500000765, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9948999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 43.0, -0.0, -1.0, 0.0, 0.0, 0.0 ], [ -0.0, 43.0, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, -1.0, 4.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 3.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 3.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 3.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 23.4, 0.3, 5.1, 0.0, 0.0, 0.0 ], [ 0.3, 23.4, 5.1, 0.0, 0.0, 0.0 ], [ 5.1, 5.1, 279.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 367.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 367.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 345.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 8.94, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cu2Br2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.46403029, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22917.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22918", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22918" }, { "name": "ICSD", "value": "4060" }, { "name": "ICSD", "value": "38195" }, { "name": "ICSD", "value": "31572" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22918" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium(III) chloride", "Plutonium chloride" ], "chemicalFormula": "PuCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.695852011342229, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 204.28366280027046, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3354982266637503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2499999875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.87063398, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22918.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22919", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22919" }, { "name": "ICSD", "value": "61540" }, { "name": "ICSD", "value": "56554" }, { "name": "ICSD", "value": "56555" }, { "name": "ICSD", "value": "56556" }, { "name": "ICSD", "value": "161581" }, { "name": "ICSD", "value": "61660" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22919" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Silver iodide", "Silver iodide - HP", "Silver iodide - III, HP", "Silver iodide - B1" ], "chemicalFormula": "AgI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.642205057653383, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.69273121474791, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19167997000000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09201829499999992, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7690000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 47.0, 24.0, 24.0, 0.0, 0.0, 0.0 ], [ 24.0, 47.0, 24.0, 0.0, 0.0, 0.0 ], [ 24.0, 24.0, 47.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 32.2, -10.8, -10.8, 0.0, 0.0, 0.0 ], [ -10.8, 32.2, -10.8, 0.0, 0.0, 0.0 ], [ -10.8, -10.8, 32.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 98.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 98.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 98.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ag1I1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -4.73415432, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22919.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2292", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2292" }, { "name": "ICSD", "value": "96201" }, { "name": "ICSD", "value": "641602" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2292" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum oxide - C", "Lanthanum oxide" ], "chemicalFormula": "La2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.839899560094446, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 741.1343324936066, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.89460749175, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5319000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia3", "name": "Space Group" }, { "scalars": 206, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La16O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -336.19436592, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2292.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22921", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22921" }, { "name": "ICSD", "value": "617162" }, { "name": "ICSD", "value": "43603" }, { "name": "ICSD", "value": "617166" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22921" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth terbium (1/1)", "Terbium bismuthide (1/1)" ], "chemicalFormula": "TbBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.52755655009377, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.1215629550562, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8806019883333329, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.32e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb1Bi1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.27050696, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22921.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22922", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22922" }, { "name": "ICSD", "value": "56538" }, { "name": "ICSD", "value": "56539" }, { "name": "ICSD", "value": "56540" }, { "name": "ICSD", "value": "64734" }, { "name": "ICSD", "value": "157535" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22922" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Silver chloride - HP", "Chlorargyrite", "Silver chloride", "Silver chloride - B1" ], "chemicalFormula": "AgCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.3561790267272125, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 44.43287455793736, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7246546416299999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9539000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 54.0, 37.0, 37.0, 0.0, 0.0, 0.0 ], [ 37.0, 54.0, 37.0, 0.0, 0.0, 0.0 ], [ 37.0, 37.0, 54.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 43.3, -17.7, -17.7, 0.0, 0.0, 0.0 ], [ -17.7, 43.3, -17.7, 0.0, 0.0, 0.0 ], [ -17.7, -17.7, 43.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 161.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 161.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 161.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ag1Cl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.5348954, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22922.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22923", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22923" }, { "name": "ICSD", "value": "58845" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22923" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth platinum (1/1)" ], "chemicalFormula": "BiPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.131925047014219, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 94.95729146005812, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.038501875000000574, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14662515124999942, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.8e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Bi2Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.0290232, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22923.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22924", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22924" }, { "name": "ICSD", "value": "58816" }, { "name": "ICSD", "value": "616837" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22924" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth sodium (1/1)" ], "chemicalFormula": "NaBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.627664996661652, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.11933686968505, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30832088250000034, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.6e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Na1Bi1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.81215462, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22924.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22925", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22925" }, { "name": "ICSD", "value": "164960" }, { "name": "ICSD", "value": "164961" }, { "name": "ICSD", "value": "164963" }, { "name": "ICSD", "value": "164964" }, { "name": "ICSD", "value": "164965" }, { "name": "ICSD", "value": "61542" }, { "name": "ICSD", "value": "56552" }, { "name": "ICSD", "value": "52361" }, { "name": "ICSD", "value": "161579" }, { "name": "ICSD", "value": "53851" }, { "name": "ICSD", "value": "164959" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22925" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Silver iodide", "Miersite", "Silver iodide - II'", "Silver iodide - gamma", "Silver iodide - B3" ], "chemicalFormula": "AgI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.324383702055009, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.21958332409856, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.28369826499999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3678000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 32.0, 24.0, 24.0, 0.0, 0.0, 0.0 ], [ 24.0, 32.0, 24.0, 0.0, 0.0, 0.0 ], [ 24.0, 24.0, 32.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 87.8, -37.7, -37.7, 0.0, 0.0, 0.0 ], [ -37.7, 87.8, -37.7, 0.0, 0.0, 0.0 ], [ -37.7, -37.7, 87.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 106.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 106.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 106.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.95, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.15842, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.15842, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.15842 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.091464, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Ag1I1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -4.91819091, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22925.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22926", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22926" }, { "name": "ICSD", "value": "616768" }, { "name": "ICSD", "value": "616754" }, { "name": "ICSD", "value": "58795" }, { "name": "ICSD", "value": "616762" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22926" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth lanthanum (1/1)" ], "chemicalFormula": "LaBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.787945074417656, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 74.17592467344697, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0564607987499999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.245e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La1Bi1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.92135848, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22926.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2293", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2293" }, { "name": "ICSD", "value": "24252" }, { "name": "ICSD", "value": "41526" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2293" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese selenide - beta" ], "chemicalFormula": "MnSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.228941068162232, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 52.576498840862975, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35620917498652993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004004087499999365, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0484, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn1Se1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.36126791, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2293.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22930", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22930" }, { "name": "ICSD", "value": "39622" }, { "name": "ICSD", "value": "60624" }, { "name": "ICSD", "value": "60754" }, { "name": "ICSD", "value": "151891" }, { "name": "ICSD", "value": "151892" }, { "name": "ICSD", "value": "151893" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22930" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium tetrarubidium chloride", "Tetrarubidium cadmium hexachloride", "Tetrarubidium hexachlorocadmate", "Rubidium hexachlorocadmate" ], "chemicalFormula": "Rb4CdCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.001037112008524, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 738.1313533130598, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.062139852232727, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9341, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb8Cd2Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.96489485, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22930.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22932", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22932" }, { "name": "ICSD", "value": "47141" }, { "name": "ICSD", "value": "409063" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22932" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetrabromoindate" ], "chemicalFormula": "KInBr4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3136019698968835, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 949.2012880775995, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1943574104166668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8234, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.729166666666666e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnna", "name": "Space Group" }, { "scalars": 52, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4In4Br16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.01063141, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22932.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22934", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22934" }, { "name": "ICSD", "value": "68768" }, { "name": "ICSD", "value": "2722" }, { "name": "ICSD", "value": "60110" }, { "name": "ICSD", "value": "37014" }, { "name": "ICSD", "value": "37015" }, { "name": "ICSD", "value": "23998" }, { "name": "ICSD", "value": "68767" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22934" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Potassium tetrachloroplatinate(II)", "Dipotassium tetrachloroplatinate" ], "chemicalFormula": "K2PtCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2033763774585666, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 215.1721611513944, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.67810610472, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7942, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 22.0, 6.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 26.0, 4.0, 0.0, 0.0, 0.0 ], [ 6.0, 4.0, 26.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 50.1, -9.2, -9.2, 0.0, 0.0, 0.0 ], [ -9.2, 40.6, -4.8, 0.0, 0.0, 0.0 ], [ -9.2, -4.8, 40.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 196.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 192.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 192.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.55, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K2Pt1Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.01477303, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22934.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22935", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22935" }, { "name": "ICSD", "value": "84020" }, { "name": "ICSD", "value": "84021" }, { "name": "ICSD", "value": "84022" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22935" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium fluoride - bromine (2/1)" ], "chemicalFormula": "CsBrF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.946503230586893, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 195.07191206826158, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9806402387300002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4765, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.316666666666667e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Br2F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.6942011, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22935.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22936", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22936" }, { "name": "ICSD", "value": "62555" }, { "name": "ICSD", "value": "153101" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22936" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium nitride chloride" ], "chemicalFormula": "Ca2NCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7795811249567364, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 77.43321923227182, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8100361114099996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3688, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2N1Cl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.44386783, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22936.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22937", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22937" }, { "name": "ICSD", "value": "67112" }, { "name": "ICSD", "value": "67243" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22937" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasodium oxide diiodide" ], "chemicalFormula": "Na4I2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3637302153102104, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 178.59008839149763, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.382797861607143, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2131000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1842857142857142e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4I2O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.20233437, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22937.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22939", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22939" }, { "name": "ICSD", "value": "24608" }, { "name": "ICSD", "value": "74502" }, { "name": "ICSD", "value": "29143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22939" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismoclite", "Bismuth oxide chloride" ], "chemicalFormula": "BiClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.213106854142986, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.90916243161371, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7001968748366665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5661, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6666666666666665e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi2Cl2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.94068828, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22939.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2294", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2294" }, { "name": "ICSD", "value": "57929" }, { "name": "ICSD", "value": "608237" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2294" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium iridium (3/1) - HT", "Aluminium iridium (3/1)" ], "chemicalFormula": "Al3Ir", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.266572548164637, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.84441371846376, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6557257587500009, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 235.0, 185.0, 47.0, 0.0, 0.0, 0.0 ], [ 185.0, 235.0, 47.0, 0.0, 0.0, 0.0 ], [ 47.0, 47.0, 333.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 48.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 48.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 25.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.3, -8.9, -0.3, 0.0, 0.0, -0.0 ], [ -8.9, 11.3, -0.3, 0.0, 0.0, -0.0 ], [ -0.3, -0.3, 3.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 20.8, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 40.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 151.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 151.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 151.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.63, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al6Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.46689855, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2294.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22941", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22941" }, { "name": "ICSD", "value": "57018" }, { "name": "ICSD", "value": "616538" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22941" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper calcium bismuth (1/1/1)", "Bismuth calcium copper (1/1/1)" ], "chemicalFormula": "CaCuBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.789972012922907, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 152.89953245400696, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.47068213166666634, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04497187272727032, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2Cu2Bi2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.78444695, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22941.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22942", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22942" }, { "name": "ICSD", "value": "67073" }, { "name": "ICSD", "value": "28162" }, { "name": "ICSD", "value": "28163" }, { "name": "ICSD", "value": "151894" }, { "name": "ICSD", "value": "28161" }, { "name": "ICSD", "value": "172757" }, { "name": "ICSD", "value": "1430" }, { "name": "ICSD", "value": "1431" }, { "name": "ICSD", "value": "61499" }, { "name": "ICSD", "value": "87326" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22942" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Perovskite, double", "Barium bismuth(III) bismuth(V) oxide", "Barium bismuth trioxide", "Barium bismuth oxide (1/1/3)", "Dibarium bismutho(III)bismuthate", "Dibarium bismuth bismuth(V) oxide" ], "chemicalFormula": "BaBiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.581640584085051, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.72245717970125, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.24873078675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0004748235000002765, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Bi2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.50566042, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22942.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22945", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22945" }, { "name": "ICSD", "value": "405714" }, { "name": "ICSD", "value": "406932" }, { "name": "ICSD", "value": "56853" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22945" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium telluride chloride", "Rhodium(III) telluride chloride" ], "chemicalFormula": "TeRhCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.830210896363978, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 151.4986159064005, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.727427606086667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7782, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Te2Rh2Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.85560069, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22945.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22947", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22947" }, { "name": "ICSD", "value": "23769" }, { "name": "ICSD", "value": "68763" }, { "name": "ICSD", "value": "26755" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22947" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium hexachlororhenate(IV)", "Dipotassium hexachlororhenate(IV)" ], "chemicalFormula": "K2ReCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0730181388188313, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 257.81786864242855, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6731026116177778, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0776, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333333333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Re1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.22227134, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22947.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2295", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2295" }, { "name": "ICSD", "value": "619440" }, { "name": "ICSD", "value": "619441" }, { "name": "ICSD", "value": "58915" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2295" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium nickel (1/2)" ], "chemicalFormula": "CaNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.6617314184137975, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.3662426787234, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19162544333333345, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca2Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.25569764, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2295.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22950", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22950" }, { "name": "ICSD", "value": "59371" }, { "name": "ICSD", "value": "60262" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22950" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium nickel chloride", "Cesium trichloroniccolate" ], "chemicalFormula": "CsNiCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5797468406481254, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 276.42770951251066, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.545998458956, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8181999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40000004999999994, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Ni2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.24859267, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22950.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22951", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22951" }, { "name": "ICSD", "value": "1128" }, { "name": "ICSD", "value": "155006" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22951" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium fluoride iodide" ], "chemicalFormula": "BaIF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.208380335504778, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 180.59903376580644, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.029684140396667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0263, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2I2F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.91091939, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22951.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22952", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22952" }, { "name": "ICSD", "value": "72154" }, { "name": "ICSD", "value": "412069" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22952" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium chloride oxide", "Cerium oxide chloride" ], "chemicalFormula": "CeClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.564222456337423, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 114.3400670012342, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.39756818317, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33334826666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Cl2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.24019201, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22952.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22953", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22953" }, { "name": "ICSD", "value": "416144" }, { "name": "ICSD", "value": "616628" }, { "name": "ICSD", "value": "416143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22953" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium copper bismuth", "Bismuth copper ytterbium (1/1/1)" ], "chemicalFormula": "YbCuBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.457462465756771, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 141.50284574534436, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5384607366666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb2Cu2Bi2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.25100596, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22953.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22955", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22955" }, { "name": "ICSD", "value": "9508" }, { "name": "ICSD", "value": "40358" }, { "name": "ICSD", "value": "40359" }, { "name": "ICSD", "value": "40360" }, { "name": "ICSD", "value": "46025" }, { "name": "ICSD", "value": "46026" }, { "name": "ICSD", "value": "40363" }, { "name": "ICSD", "value": "40364" }, { "name": "ICSD", "value": "40365" }, { "name": "ICSD", "value": "35472" }, { "name": "ICSD", "value": "35473" }, { "name": "ICSD", "value": "35474" }, { "name": "ICSD", "value": "14377" }, { "name": "ICSD", "value": "14344" }, { "name": "ICSD", "value": "40361" }, { "name": "ICSD", "value": "80025" }, { "name": "ICSD", "value": "80026" }, { "name": "ICSD", "value": "40362" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22955" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Lithium iodate - alpha", "Lithium iodate(V)", "Lithium iodate(V) - alpha" ], "chemicalFormula": "LiIO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.30078531468292, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 140.42016491341295, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3899911107500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009089483999999537, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6522000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3", "name": "Space Group" }, { "scalars": 173, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.33333, 0.16667, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.03572, -0.8603, 0.0 ], [ 0.0, 0.0, 0.0, -0.8603, 0.03572, 0.0 ], [ -0.67919, -0.67919, -0.95688, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.963214, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Li2I2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.15516826, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22955.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22956", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22956" }, { "name": "ICSD", "value": "73505" }, { "name": "ICSD", "value": "27522" }, { "name": "ICSD", "value": "2723" }, { "name": "ICSD", "value": "39852" }, { "name": "ICSD", "value": "65034" }, { "name": "ICSD", "value": "65035" }, { "name": "ICSD", "value": "65036" }, { "name": "ICSD", "value": "73506" }, { "name": "ICSD", "value": "23997" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22956" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Potassium tetrachloropalladate", "Dipotassium tetrachloropalladate(II)", "Dipotassium tetrachloropalladate", "Potassium tetrachloropalladate(II)" ], "chemicalFormula": "K2PdCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5085724626653554, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.07802975386883, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.71706902472, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4172, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4999999999999998e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 22.0, 6.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 29.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 6.0, 29.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 48.7, -8.2, -8.2, 0.0, 0.0, 0.0 ], [ -8.2, 38.0, -6.3, 0.0, 0.0, 0.0 ], [ -8.2, -6.3, 38.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 222.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 190.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 190.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.72, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K2Pd1Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.40540759, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22956.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22957", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22957" }, { "name": "ICSD", "value": "155007" }, { "name": "ICSD", "value": "68373" }, { "name": "ICSD", "value": "159278" }, { "name": "ICSD", "value": "2349" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22957" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium chloride fluoride", "Strontium fluoride chloride" ], "chemicalFormula": "SrClF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.844775014363634, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.71984378452969, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.597515304816666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.9367, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2Cl2F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.30180759, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22957.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22958", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22958" }, { "name": "ICSD", "value": "74767" }, { "name": "ICSD", "value": "47173" }, { "name": "ICSD", "value": "33663" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22958" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Potassium bromate(V)", "Potassium bromate" ], "chemicalFormula": "KBrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0090500571660272, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.15892883405083, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0634005367500001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8455000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 35.0, 12.0, 9.0, -1.0, 0.0, -0.0 ], [ 12.0, 35.0, 9.0, 1.0, -0.0, -0.0 ], [ 9.0, 9.0, 17.0, -0.0, -0.0, -0.0 ], [ -1.0, 1.0, -0.0, 10.0, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, 10.0, -1.0 ], [ -0.0, -0.0, -0.0, -0.0, -1.0, 12.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 34.5, -8.6, -13.1, 4.7, 0.0, 0.0 ], [ -8.6, 34.5, -13.1, -4.7, 0.0, 0.0 ], [ -13.1, -13.1, 70.8, 0.0, 0.0, -0.0 ], [ 4.7, -4.7, 0.0, 96.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 96.8, 9.4 ], [ 0.0, 0.0, -0.0, 0.0, 9.4, 86.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.432845, -0.171285 ], [ -0.171285, 0.171285, 0.0, -0.432845, 0.0, 0.0 ], [ -0.21498, -0.21498, -0.6837, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6837, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "K1Br1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.7446228, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22958.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22959", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22959" }, { "name": "ICSD", "value": "68486" }, { "name": "ICSD", "value": "15407" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22959" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver chlorate(III)" ], "chemicalFormula": "AgClO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.277218208628146, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 272.2570319582495, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3864438114400004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30716588000000034, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9478000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pcca", "name": "Space Group" }, { "scalars": 54, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ag4Cl4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.3913488, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22959.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2296", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2296" }, { "name": "ICSD", "value": "54177" }, { "name": "ICSD", "value": "43396" }, { "name": "ICSD", "value": "98373" }, { "name": "ICSD", "value": "27161" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2296" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel phosphide (3/1)" ], "chemicalFormula": "Ni3P", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.885904708596541, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 174.39782769550865, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.44530783952380926, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ni12P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.07128544, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2296.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22960", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22960" }, { "name": "ICSD", "value": "416141" }, { "name": "ICSD", "value": "416142" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22960" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium copper bismuth" ], "chemicalFormula": "YbCuBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.09876256380815, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.52891270885618, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5068999933333332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03156074333333336, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb2Cu2Bi2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.0616415, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22960.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22961", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22961" }, { "name": "ICSD", "value": "402398" }, { "name": "ICSD", "value": "202743" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22961" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilithium tetrachlorozincate" ], "chemicalFormula": "Li2ZnCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5891447985807883, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 283.6072646466991, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8579605575771432, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005329084285714103, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1422, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1428571428571428e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4Zn2Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.22201298, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22961.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22962", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22962" }, { "name": "ICSD", "value": "41320" }, { "name": "ICSD", "value": "400053" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22962" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium titanium tribromide", "Cesium titanium(II) bromide" ], "chemicalFormula": "CsTiBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.114540539730138, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 339.3967279277786, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.406634974333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39993273, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Ti2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.34794527, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22962.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22963", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22963" }, { "name": "ICSD", "value": "65115" }, { "name": "ICSD", "value": "65116" }, { "name": "ICSD", "value": "22078" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22963" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium hexabromotellurate - phase III", "Dipotassium hexabromotellurate(IV)" ], "chemicalFormula": "K2TeBr6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3969835783473386, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 669.9093177980798, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0487561666666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3386, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3233333333333333e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Te2Br12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.10618494, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22963.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22964", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22964" }, { "name": "ICSD", "value": "155010" }, { "name": "ICSD", "value": "82884" }, { "name": "ICSD", "value": "39165" }, { "name": "ICSD", "value": "30287" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22964" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead chloride fluoride", "Lead fluoride chloride", "Matlockite" ], "chemicalFormula": "PbClF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.856772718067614, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 126.73085622424145, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1517878231500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4652, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.4666666666666665e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb2Cl2F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.6598159, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22964.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22965", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22965" }, { "name": "ICSD", "value": "10500" }, { "name": "ICSD", "value": "79364" }, { "name": "ICSD", "value": "74501" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22965" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Bismuth telluride iodide" ], "chemicalFormula": "BiTeI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.1510152128702265, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 125.12319337452807, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.374831263333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2741999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.633333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3m1", "name": "Space Group" }, { "scalars": 156, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 36.0, 9.0, 1.0, -1.0, 0.0, 0.0 ], [ 9.0, 36.0, 1.0, 1.0, 0.0, 0.0 ], [ 1.0, 1.0, 3.0, 0.0, 0.0, 0.0 ], [ -1.0, 1.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, -1.0 ], [ 0.0, 0.0, 0.0, 0.0, -1.0, 13.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 30.8, -8.2, -7.9, 23.9, 0.0, 0.0 ], [ -8.2, 30.8, -7.9, -23.9, -0.0, -0.0 ], [ -7.9, -7.9, 317.6, 0.0, 0.0, 0.0 ], [ 23.9, -23.9, -0.0, 838.7, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, 0.0, 838.7, 47.8 ], [ 0.0, -0.0, 0.0, -0.0, 47.8, 78.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 14.53, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 1.0, -0.16667 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.006915, 0.266125 ], [ 0.266125, -0.266125, 0.0, -0.006915, 0.0, 0.0 ], [ 0.12487, 0.12487, 0.19936, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.275163, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Bi1Te1I1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.66863278, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22965.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22966", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22966" }, { "name": "ICSD", "value": "33946" }, { "name": "ICSD", "value": "33947" }, { "name": "ICSD", "value": "33948" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22966" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dichlorodifluoromethane" ], "chemicalFormula": "C(ClF)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7767574096015335, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 226.0090008537644, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3948283885299997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015607136187500537, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.706799999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fdd2", "name": "Space Group" }, { "scalars": 43, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.0, 2.0, 2.0, 0.0, 0.0, 0.0 ], [ 2.0, 4.0, 2.0, 0.0, 0.0, 0.0 ], [ 2.0, 2.0, 4.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 576.6, -192.1, -158.8, 0.0, 0.0, 0.0 ], [ -192.1, 361.8, -104.0, 0.0, 0.0, 0.0 ], [ -158.8, -104.0, 397.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 749.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 828.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 861.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "C2Cl4F4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.09683549, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22966.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22967", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22967" }, { "name": "ICSD", "value": "82200" }, { "name": "ICSD", "value": "82199" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22967" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dilithium iron tetrabromide" ], "chemicalFormula": "Li2FeBr4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9135983299779515, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 165.19815029728548, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0579996785714287, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029745495714285752, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5386000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5714285, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 33.0, 10.0, 10.0, 0.0, 0.0, 0.0 ], [ 10.0, 34.0, 14.0, 0.0, 0.0, 0.0 ], [ 10.0, 14.0, 52.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 33.8, -8.7, -4.2, 0.0, 0.0, 0.0 ], [ -8.7, 35.2, -7.6, 0.0, 0.0, 0.0 ], [ -4.2, -7.6, 22.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 72.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 99.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 77.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li2Fe1Br4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.20079718, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22967.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22968", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22968" }, { "name": "ICSD", "value": "26681" }, { "name": "ICSD", "value": "51730" }, { "name": "ICSD", "value": "200405" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22968" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium chlorate(VII)" ], "chemicalFormula": "NaClO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3929582574475776, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 169.92941524012926, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.121606265543333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4553, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2Cl2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.45857696, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22968.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22969", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22969" }, { "name": "ICSD", "value": "155012" }, { "name": "ICSD", "value": "279599" }, { "name": "ICSD", "value": "150193" }, { "name": "ICSD", "value": "150194" }, { "name": "ICSD", "value": "150195" }, { "name": "ICSD", "value": "56667" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22969" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead fluoride iodide", "Lead iodide fluoride" ], "chemicalFormula": "PbIF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.909090102363065, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 169.73032783723167, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6698383670633337, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020964144999999768, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0757, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb2I2F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.29853569, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22969.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2297", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2297" }, { "name": "ICSD", "value": "17024" }, { "name": "ICSD", "value": "618528" }, { "name": "ICSD", "value": "56164" }, { "name": "ICSD", "value": "618533" }, { "name": "ICSD", "value": "618534" }, { "name": "ICSD", "value": "63560" }, { "name": "ICSD", "value": "602767" }, { "name": "ICSD", "value": "618522" }, { "name": "ICSD", "value": "618526" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2297" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium dicarbide", "Neodymium carbide (1/2)" ], "chemicalFormula": "NdC2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.850262618758346, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 47.75989436506573, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1183813141666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020515000208331635, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6666666666666666e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd1C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.57285198, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2297.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22971", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22971" }, { "name": "ICSD", "value": "25571" }, { "name": "ICSD", "value": "26469" }, { "name": "ICSD", "value": "88584" }, { "name": "ICSD", "value": "61801" }, { "name": "ICSD", "value": "88586" }, { "name": "ICSD", "value": "40918" }, { "name": "ICSD", "value": "88585" }, { "name": "ICSD", "value": "61802" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22971" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Antimony sulfide bromide", "Antimony sulfide bromide - HT", "Antimony sulfide bromide - LT" ], "chemicalFormula": "SbSBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.3124490198175796, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 359.9960019773884, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6698315496875006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7647999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6516666666666667e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb4S4Br4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.90903018, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22971.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22972", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22972" }, { "name": "ICSD", "value": "152648" }, { "name": "ICSD", "value": "152649" }, { "name": "ICSD", "value": "152645" }, { "name": "ICSD", "value": "152646" }, { "name": "ICSD", "value": "152647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22972" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium iron bismuth (6/1/2)" ], "chemicalFormula": "Tb6FeBi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.315566669290153, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 254.432546219696, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4183813344444442, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010416437376543186, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007500000000000284, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.002451788888888889, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb6Fe1Bi2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.75162058, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22972.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22973", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22973" }, { "name": "ICSD", "value": "60736" }, { "name": "ICSD", "value": "60737" }, { "name": "ICSD", "value": "60738" }, { "name": "ICSD", "value": "601587" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22973" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium manganese bismuth", "Sodium manganese bismuth (1/1/1)", "Sodium manganese bismuthide" ], "chemicalFormula": "NaMnBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.012440064062156, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 158.47883770658837, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016289611206897092, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22183686620689702, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3946718833333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2Mn2Bi2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.61198834, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22973.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22975", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22975" }, { "name": "ICSD", "value": "9315" }, { "name": "ICSD", "value": "29027" }, { "name": "ICSD", "value": "26703" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22975" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "dirubidium hexachlorotellurate(IV)", "Dirubidium hexachlorotellurate(IV)", "Rubidium hexachlorotellurate(IV)" ], "chemicalFormula": "Rb2TeCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9185610372457957, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 290.8818731104948, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6713872299511112, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6399999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1333333333333335e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Te1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.6387316, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22975.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22976", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22976" }, { "name": "ICSD", "value": "402272" }, { "name": "ICSD", "value": "404165" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22976" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrarubidium 18-chlorohexaniobate" ], "chemicalFormula": "Rb2(NbCl3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.13870319272714, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 813.3989712922973, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8701430770957137, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0958, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4Nb6Cl18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.49090604, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22976.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22977", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22977" }, { "name": "ICSD", "value": "201832" }, { "name": "ICSD", "value": "15932" }, { "name": "ICSD", "value": "201828" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22977" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium vanadium(II) chloride", "Cesium Vanadium(II) Trichloride- 293K" ], "chemicalFormula": "CsVCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2666981599672886, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 295.0369177914065, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8946175569560002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4834999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.59999979, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2V2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.33601455, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22977.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22978", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22978" }, { "name": "ICSD", "value": "1139" }, { "name": "ICSD", "value": "36126" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22978" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium manganese chloride", "Dirubidium tetrachloromanganate(II)" ], "chemicalFormula": "Rb2MnCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8698262189005734, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.7502774190252, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9475958977741874, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2907, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7142856714285715, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Mn1Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.73865088, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22978.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22979", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22979" }, { "name": "ICSD", "value": "158757" }, { "name": "ICSD", "value": "157550" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22979" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth gallium oxide", "Bismuth gallate" ], "chemicalFormula": "GaBiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.18423996600796, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 59.068657217237124, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7553032997500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22624995037500018, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2258999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.34e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ga1Bi1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.38972435, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22979.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22980", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22980" }, { "name": "ICSD", "value": "73227" }, { "name": "ICSD", "value": "73228" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22980" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium tetrachlorocobaltate(II) - LT" ], "chemicalFormula": "Li2CoCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.618728573136465, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 136.09536110712625, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5948075111485716, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0077627814285712304, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07899999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42857142857142855, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 40.0, 15.0, 9.0, 0.0, 0.0, 0.0 ], [ 15.0, 40.0, 17.0, 0.0, 0.0, 0.0 ], [ 9.0, 17.0, 66.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 29.3, -10.2, -1.6, 0.0, 0.0, 0.0 ], [ -10.2, 31.2, -6.6, 0.0, 0.0, 0.0 ], [ -1.6, -6.6, 17.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 64.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 92.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 70.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li2Co1Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.10683821, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22980.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22981", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22981" }, { "name": "ICSD", "value": "62106" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22981" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Thallium(I) iodate" ], "chemicalFormula": "TlIO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.53371301082733, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 96.39528310021193, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9833289907500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7632999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 1.5444, 0.30549 ], [ 0.30549, -0.30549, 0.0, 1.5444, 0.0, 0.0 ], [ 0.34207, 0.34207, 1.55078, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.55078, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Tl1I1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.50212627, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22981.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22982", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22982" }, { "name": "ICSD", "value": "34936" }, { "name": "ICSD", "value": "38779" }, { "name": "ICSD", "value": "171052" }, { "name": "ICSD", "value": "85134" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22982" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper(I) bismuth sulfide", "Emplectite" ], "chemicalFormula": "CuBiS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.251850129943203, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 357.67399639109595, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6131885564062509, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4640000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu4Bi4S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.45227307, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22982.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22983", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22983" }, { "name": "ICSD", "value": "1040" }, { "name": "ICSD", "value": "35275" }, { "name": "ICSD", "value": "35276" }, { "name": "ICSD", "value": "35277" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22983" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium tetrachloroaluminate", "Lithium aluminium chloride" ], "chemicalFormula": "LiAlCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8292120759335255, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 638.1196471390047, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0417809475900004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5616, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.016666666666666e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4Al4Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.69176769, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22983.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22984", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22984" }, { "name": "ICSD", "value": "173624" }, { "name": "ICSD", "value": "10317" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22984" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium bismuthate(III)" ], "chemicalFormula": "NaBiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.8043979207872916, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.8374820310265, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.737187154375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1350000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2Bi2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.22147462, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22984.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22987", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22987" }, { "name": "ICSD", "value": "29145" }, { "name": "ICSD", "value": "24610" }, { "name": "ICSD", "value": "391354" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22987" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Bismuth oxide iodide" ], "chemicalFormula": "BiIO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.379319806518362, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 158.36622923064766, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2216412487499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4833000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 87.0, 31.0, 3.0, 0.0, 0.0, 0.0 ], [ 31.0, 87.0, 3.0, 0.0, 0.0, 0.0 ], [ 3.0, 3.0, 6.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 2.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 2.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 35.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.4, -4.7, -4.7, 0.0, 0.0, 0.0 ], [ -4.7, 13.4, -4.7, 0.0, 0.0, 0.0 ], [ -4.7, -4.7, 179.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 619.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 619.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 25.73, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Bi2I2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.59977105, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22987.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22988", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22988" }, { "name": "ICSD", "value": "23121" }, { "name": "ICSD", "value": "62557" }, { "name": "ICSD", "value": "75215" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22988" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Cesium trichlorogermanate(II) - LT", "Cesium trichlorogermanate(II) - II", "Cesium trichlorogermanate(II)" ], "chemicalFormula": "CsGeCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0822349902150705, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 168.03698733462977, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7080857229559996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6417, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.26192, 0.10337 ], [ 0.10337, -0.10337, 0.0, -0.26192, 0.0, 0.0 ], [ -0.28065, -0.28065, -0.49535, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49535, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Cs1Ge1Cl3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.78034267, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22988.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22989", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22989" }, { "name": "ICSD", "value": "29098" }, { "name": "ICSD", "value": "15564" }, { "name": "ICSD", "value": "202679" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22989" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium iodate", "Sodium oxoiodate", "Sodium iodate(V)" ], "chemicalFormula": "NaIO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.157399891985472, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 316.1669371566122, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.33763034025, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6962, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4I4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.87909173, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22989.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22990", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22990" }, { "name": "ICSD", "value": "14260" }, { "name": "ICSD", "value": "23982" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22990" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium dichloroiodate(I)" ], "chemicalFormula": "CsICl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5362371030587934, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 155.29690009595942, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4150152091300003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2034000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs1I1Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.54243695, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22990.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22991", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22991" }, { "name": "ICSD", "value": "26453" }, { "name": "ICSD", "value": "26454" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22991" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium triiodovanadate(II)" ], "chemicalFormula": "CsVI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.523940570390284, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 414.45038439482363, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9227340609999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5972999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2V2I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.20842917, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22991.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22992", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22992" }, { "name": "ICSD", "value": "155833" }, { "name": "ICSD", "value": "39314" }, { "name": "ICSD", "value": "25657" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22992" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium(III) oxide chloride", "Titanium(III) oxide chloride - incommensurate" ], "chemicalFormula": "TiClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0924741034990584, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 106.66134867468108, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7301528070588894, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.026923900555554603, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333338333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 150.0, 5.0, 20.0, 0.0, 0.0, 0.0 ], [ 5.0, 7.0, 3.0, 0.0, 0.0, 0.0 ], [ 20.0, 3.0, 108.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 33.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 2.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.0, -4.7, -1.2, 0.0, 0.0, 0.0 ], [ -4.7, 146.7, -3.5, 0.0, 0.0, 0.0 ], [ -1.2, -3.5, 9.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 726.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 30.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 437.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 32.04, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2Cl2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.15137164, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22992.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22993", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22993" }, { "name": "ICSD", "value": "100280" }, { "name": "ICSD", "value": "9629" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22993" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Silver chlorate(VII)" ], "chemicalFormula": "AgClO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.866524286701472, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 89.03627933725033, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5281069863766662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6807, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 37.0, 32.0, 22.0, 0.0, -0.0, 0.0 ], [ 32.0, 37.0, 22.0, -0.0, -0.0, 0.0 ], [ 22.0, 22.0, 27.0, 0.0, -0.0, -0.0 ], [ 0.0, -0.0, 0.0, 9.0, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, 9.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 0.0, 11.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 109.2, -77.2, -26.5, -0.0, 0.0, -0.0 ], [ -77.2, 109.2, -26.5, 0.0, -0.0, 0.0 ], [ -26.5, -26.5, 80.6, -0.0, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 110.2, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, -0.0, 110.2, -0.0 ], [ -0.0, 0.0, -0.0, 0.0, -0.0, 91.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.68, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.00724, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.00724, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.26678 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.048555, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Ag1Cl1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.18717971, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22993.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22994", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22994" }, { "name": "ICSD", "value": "201817" }, { "name": "ICSD", "value": "41199" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22994" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium iodate(V) - gamma", "Lithium iodate(V) - gamma, HT" ], "chemicalFormula": "LiIO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9790441815991557, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 303.54876979639334, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3943551822499998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004725412500000026, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6546000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4I4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.39761795, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22994.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22995", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22995" }, { "name": "ICSD", "value": "159858" }, { "name": "ICSD", "value": "26450" }, { "name": "ICSD", "value": "201005" }, { "name": "ICSD", "value": "93431" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22995" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Trisilver sulfide iodide - gamma", "Trisilver iodide sulfide - gamma, LT" ], "chemicalFormula": "Ag3SI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.576091846354432, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 121.85550996289857, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22609779281250014, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05431834499999777, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5388000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3", "name": "Space Group" }, { "scalars": 146, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, -0.16667, -0.16667 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ -0.131445, 0.131445, 0.0, -0.20639, -0.07372, 0.08748 ], [ 0.08748, -0.08748, 0.0, -0.07372, 0.20639, 0.131445 ], [ 0.12894, 0.12894, 0.10721, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.150167, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Ag3S1I1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.60917216, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22995.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22996", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22996" }, { "name": "ICSD", "value": "31292" }, { "name": "ICSD", "value": "35470" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22996" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Antimony selenide iodide" ], "chemicalFormula": "SbSeI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.108965858970358, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 425.94387899600434, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3232676170312499, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3775999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2341666666666666e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.0, 7.0, 3.0, 0.0, 0.0, 0.0 ], [ 7.0, 10.0, 5.0, 0.0, 0.0, 0.0 ], [ 3.0, 5.0, 43.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 2.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 190.7, -141.6, 4.2, 0.0, 0.0, 0.0 ], [ -141.6, 209.0, -14.7, 0.0, 0.0, 0.0 ], [ 4.2, -14.7, 24.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 404.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16668.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 216.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 80.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sb4Se4I4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.41076433, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22996.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22997", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22997" }, { "name": "ICSD", "value": "22136" }, { "name": "ICSD", "value": "45881" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22997" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead bromide chloride", "Lead chloride bromide" ], "chemicalFormula": "PbBrCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.130199241398923, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 349.4949717939464, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2338743260866665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010003849999999037, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4375999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb4Br4Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.13852842, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22997.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22998", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22998" }, { "name": "ICSD", "value": "69659" }, { "name": "ICSD", "value": "69660" }, { "name": "ICSD", "value": "69661" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22998" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium sulfide bromide" ], "chemicalFormula": "CrSBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.686663339481688, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 147.70561082690884, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9837481296874996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18159999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000015833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr2S2Br2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.36646593, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22998.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-22999", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-22999" }, { "name": "ICSD", "value": "35648" }, { "name": "ICSD", "value": "2137" }, { "name": "ICSD", "value": "28399" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-22999" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury dioxide dichloride", "Mercury dichloride dioxide", "Trimercury dioxide chloride" ], "chemicalFormula": "Hg3(ClO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.97523116634647, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 293.44351471229976, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8030043398599999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0058133478571429364, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29939999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg6Cl4O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.01255904, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-22999.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23" }, { "name": "ICSD", "value": "43397" }, { "name": "ICSD", "value": "52231" }, { "name": "ICSD", "value": "163354" }, { "name": "ICSD", "value": "41508" }, { "name": "ICSD", "value": "52265" }, { "name": "ICSD", "value": "53807" }, { "name": "ICSD", "value": "53808" }, { "name": "ICSD", "value": "53809" }, { "name": "ICSD", "value": "646089" }, { "name": "ICSD", "value": "646085" }, { "name": "ICSD", "value": "646087" }, { "name": "ICSD", "value": "646088" }, { "name": "ICSD", "value": "260169" }, { "name": "ICSD", "value": "646090" }, { "name": "ICSD", "value": "646091" }, { "name": "ICSD", "value": "260172" }, { "name": "ICSD", "value": "181716" }, { "name": "ICSD", "value": "64989" }, { "name": "ICSD", "value": "162279" }, { "name": "ICSD", "value": "162415" }, { "name": "ICSD", "value": "646092" }, { "name": "ICSD", "value": "76667" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel - fcc, FM", "Nickel - gamma", "Nickel", "Nickel - fcc" ], "chemicalFormula": "Ni", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.030380863410327, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 10.792753548272223, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6252192, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 276.0, 159.0, 159.0, 0.0, 0.0, 0.0 ], [ 159.0, 276.0, 159.0, 0.0, 0.0, 0.0 ], [ 159.0, 159.0, 276.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 132.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 132.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 132.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.3, -2.3, -2.3, 0.0, 0.0, 0.0 ], [ -2.3, 6.3, -2.3, 0.0, 0.0, 0.0 ], [ -2.3, -2.3, 6.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 198.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 198.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 198.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.84, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.77713619, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-230", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-230" }, { "name": "ICSD", "value": "153155" }, { "name": "ICSD", "value": "153154" }, { "name": "ICSD", "value": "919" }, { "name": "ICSD", "value": "4109" }, { "name": "ICSD", "value": "63271" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-230" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cervantite", "Antimony oxide (2/4) - alpha", "Antimony antimony(V) oxide - alpha", "Antimony antimonate - alpha" ], "chemicalFormula": "SbO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.2812144683149445, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 325.18866933674366, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.855598870833333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8829999999999991, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 170.0, 32.0, 62.0, 0.0, 0.0, 0.0 ], [ 32.0, 204.0, 55.0, 0.0, 0.0, 0.0 ], [ 62.0, 55.0, 155.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 47.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 83.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 34.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 6.9, -0.4, -2.6, 0.0, 0.0, 0.0 ], [ -0.4, 5.5, -1.8, 0.0, 0.0, 0.0 ], [ -2.6, -1.8, 8.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 21.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 29.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sb8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -145.26081624, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-230.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23002", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23002" }, { "name": "ICSD", "value": "153713" }, { "name": "ICSD", "value": "155650" }, { "name": "ICSD", "value": "10419" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23002" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium oxide bromide", "Titanium(III) oxide bromide" ], "chemicalFormula": "TiBrO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.141585965375317, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.28740288557732, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3714660943055565, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01788821333333157, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08777836666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 94.0, -1.0, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, 6.0, -2.0, 0.0, 0.0, 0.0 ], [ -1.0, -2.0, 128.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 3.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 32.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 3.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.7, 1.8, 0.1, 0.0, 0.0, 0.0 ], [ 1.8, 162.6, 3.1, 0.0, 0.0, 0.0 ], [ 0.1, 3.1, 7.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 294.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 31.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 305.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 18.81, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2Br2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.74957897, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23002.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23003", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23003" }, { "name": "ICSD", "value": "9099" }, { "name": "ICSD", "value": "163932" }, { "name": "ICSD", "value": "419606" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23003" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium bismuth oxide (2/1/2)", "Cerium bismuthide oxide (2/1/2)" ], "chemicalFormula": "Ce2BiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.158308906513232, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 106.08711849218474, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.874602488500001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Bi1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.60275802, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23003.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23004", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23004" }, { "name": "ICSD", "value": "22086" }, { "name": "ICSD", "value": "54167" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23004" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium magnesium chloride" ], "chemicalFormula": "CsMgCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9335410435187943, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 298.38841643858757, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.319743490956, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.126099999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Mg2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.61896068, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23004.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23005", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23005" }, { "name": "ICSD", "value": "250249" }, { "name": "ICSD", "value": "42707" }, { "name": "ICSD", "value": "42753" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23005" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tsumoite", "Lead bismuth telluride (1/4/7)", "Lead tetrabismuth telluride", "Tetrabismuth lead telluride" ], "chemicalFormula": "Bi4Te7Pb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.484334381858245, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 429.6089961141841, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2662510491666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000529053333333529, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42210000000000036, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.35e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi4Te7Pb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.42272035, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23005.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23007", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23007" }, { "name": "ICSD", "value": "85298" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23007" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Antimony sulfide iodide - II" ], "chemicalFormula": "SbSI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5696212460713417, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 725.6512404999933, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.27017019468750014, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2682116758333333, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6814, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb4S4I4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.67327176, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23007.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23008", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23008" }, { "name": "ICSD", "value": "30288" }, { "name": "ICSD", "value": "155011" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23008" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead fluoride bromide", "Lead bromide fluoride" ], "chemicalFormula": "PbBrF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.347366828589688, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 138.36112070718568, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.831113452063333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.617, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb2Br2F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.48609728, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23008.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23009", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23009" }, { "name": "ICSD", "value": "153105" }, { "name": "ICSD", "value": "62556" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23009" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium nitride bromide" ], "chemicalFormula": "Ca2BrN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.471368009444457, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.26530906940292, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.513240573095, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4257999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2Br1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.63184948, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23009.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2301", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2301" }, { "name": "ICSD", "value": "23714" }, { "name": "ICSD", "value": "92394" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2301" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel phosphide (1/3)" ], "chemicalFormula": "NiP3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.205088382526905, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 239.48327758752694, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30432392044642853, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 225.0, 60.0, 60.0, 0.0, 0.0, 0.0 ], [ 60.0, 225.0, 60.0, 0.0, 0.0, 0.0 ], [ 60.0, 60.0, 225.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 71.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 71.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 71.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.0, -1.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, 5.0, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, -1.1, 5.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni4P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.83990467, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2301.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23011", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23011" }, { "name": "ICSD", "value": "10283" }, { "name": "ICSD", "value": "36260" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23011" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Rubidium chlorate(V)" ], "chemicalFormula": "RbClO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.93275031816025, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 95.64284155371192, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2769165654020007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.034704512499994955, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3151, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 0.145065, 0.08704 ], [ 0.08704, -0.08704, 0.0, 0.145065, 0.0, 0.0 ], [ 0.10222, 0.10222, 0.44003, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.44003, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Rb1Cl1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.30351033, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23011.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23012", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23012" }, { "name": "ICSD", "value": "417634" }, { "name": "ICSD", "value": "159366" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23012" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth palladium sulfide (2/3/2)" ], "chemicalFormula": "Bi2Pd3S2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.804631928295281, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 302.2668530862997, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5595114497321428, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I2_13", "name": "Space Group" }, { "scalars": 199, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi4Pd6S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.25791702, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23012.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23013", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23013" }, { "name": "ICSD", "value": "36056" }, { "name": "ICSD", "value": "2545" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23013" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dioxouranium dichloride", "Dioxouranium chloride" ], "chemicalFormula": "U(ClO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.064965714368737, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 447.09775099157685, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.886844223804, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7154, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Cl8O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -146.81094882, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23013.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23015", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23015" }, { "name": "ICSD", "value": "26213" }, { "name": "ICSD", "value": "202294" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23015" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricesium dimolybdenum(III) bromide", "Cesium tri-mue-bromo-bis(tribromomolybdate(III))" ], "chemicalFormula": "Cs3Mo2Br9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.205807469753508, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1034.2183128322465, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.150415191428571, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0076, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2856988392857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs6Mo4Br18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.1168132, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23015.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23017", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23017" }, { "name": "ICSD", "value": "150304" }, { "name": "ICSD", "value": "49613" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23017" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium dicopper(I) bromide" ], "chemicalFormula": "CsCu2Br3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.5249760070566705, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 366.75862712972616, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8085594224999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6382999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Cu4Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.58328099, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23017.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23018", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23018" }, { "name": "ICSD", "value": "80821" }, { "name": "ICSD", "value": "35478" }, { "name": "ICSD", "value": "75901" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23018" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth antimonate", "Bismuth antimony(V) oxide" ], "chemicalFormula": "BiSbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.980126131908432, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 164.27755696160702, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8600830208333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4146, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.416666666666666e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi2Sb2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.200888, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23018.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23019", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23019" }, { "name": "ICSD", "value": "24883" }, { "name": "ICSD", "value": "25501" }, { "name": "ICSD", "value": "25687" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23019" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(III) imide chloride", "Uranium nitride chloride" ], "chemicalFormula": "UNCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.718346208624144, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.51297753625843, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9128440502133337, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666665666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2N2Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.47838722, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23019.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2302", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2302" }, { "name": "ICSD", "value": "611265" }, { "name": "ICSD", "value": "43362" }, { "name": "ICSD", "value": "44050" }, { "name": "ICSD", "value": "43511" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2302" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium arsenide (2/1)" ], "chemicalFormula": "AsRh2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.77548288978721, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 47.687404699009406, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4705068716666669, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6666666666666665e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "As1Rh2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.76809401, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2302.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23020", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23020" }, { "name": "ICSD", "value": "163218" }, { "name": "ICSD", "value": "280311" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23020" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth selenide iodide" ], "chemicalFormula": "BiSeI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.32585870297787, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 435.587378825205, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.42168667203125015, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01167197416666621, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5745000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.061666666666667e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi4Se4I4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.62513315, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23020.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23021", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23021" }, { "name": "ICSD", "value": "23770" }, { "name": "ICSD", "value": "26623" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23021" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium hexabromorhenate(IV)" ], "chemicalFormula": "K2ReBr6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.048742164736829, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 305.071212257426, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9923985461111116, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9700000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333333333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Re1Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.34691757, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23021.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23022", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23022" }, { "name": "ICSD", "value": "31120" }, { "name": "ICSD", "value": "26408" }, { "name": "ICSD", "value": "1724" }, { "name": "ICSD", "value": "26685" }, { "name": "ICSD", "value": "26409" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23022" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium chlorate(V)", "Potassium chlorate" ], "chemicalFormula": "KClO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.199650008548912, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 185.0278123412327, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.285155295402, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02124507862500291, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4604, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Cl2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.95646558, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23022.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23023", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23023" }, { "name": "ICSD", "value": "84336" }, { "name": "ICSD", "value": "41065" }, { "name": "ICSD", "value": "24612" }, { "name": "ICSD", "value": "202063" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23023" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum oxide bromide" ], "chemicalFormula": "LaBrO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.90049244837629, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 132.1616021179132, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.249168429583334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7256, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Br2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.0710605, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23023.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23024", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23024" }, { "name": "ICSD", "value": "155008" }, { "name": "ICSD", "value": "35392" }, { "name": "ICSD", "value": "159279" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23024" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium fluoride bromide" ], "chemicalFormula": "SrBrF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.5556741547047155, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 135.97447913705344, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.23074719873, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2Br2F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.85152656, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23024.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23025", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23025" }, { "name": "ICSD", "value": "40297" }, { "name": "ICSD", "value": "84330" }, { "name": "ICSD", "value": "24611" }, { "name": "ICSD", "value": "77815" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23025" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum oxide chloride" ], "chemicalFormula": "LaClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.316549859266662, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 118.91044396121177, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6108446473366675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.069, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Cl2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.4907902, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23025.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23026", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23026" }, { "name": "ICSD", "value": "56472" }, { "name": "ICSD", "value": "417372" }, { "name": "ICSD", "value": "417373" }, { "name": "ICSD", "value": "27839" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23026" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium gold trichloride", "Cesium gold gold(III) chloride (1/0.5/0.5/3)", "Caesium gold(II) trichloride" ], "chemicalFormula": "CsAuCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.12425071415032, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 282.72566240823664, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3361118159560001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07168946899999984, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Au2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.14390282, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23026.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23029", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23029" }, { "name": "ICSD", "value": "300002" }, { "name": "ICSD", "value": "84989" }, { "name": "ICSD", "value": "1447" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23029" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricesium tri-mue-iodo-bis(triiodoantimonate(III))", "Tricesium nonaiododiantmonate" ], "chemicalFormula": "Cs3Sb2I9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.28500497160399, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1382.974717607762, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9205130253571429, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8679000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4357142857142859e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs6Sb4I18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.74843887, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23029.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2303", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2303" }, { "name": "ICSD", "value": "630369" }, { "name": "ICSD", "value": "630374" }, { "name": "ICSD", "value": "630385" }, { "name": "ICSD", "value": "103379" }, { "name": "ICSD", "value": "103380" }, { "name": "ICSD", "value": "103381" }, { "name": "ICSD", "value": "630388" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2303" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium zinc (1/1)", "Dysprosium zinc (1/1) - LT" ], "chemicalFormula": "DyZn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.305786543922332, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 45.56483157192583, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3388079999999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1Zn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.5489542, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2303.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23032", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23032" }, { "name": "ICSD", "value": "78435" }, { "name": "ICSD", "value": "78436" }, { "name": "ICSD", "value": "78437" }, { "name": "ICSD", "value": "78438" }, { "name": "ICSD", "value": "78439" }, { "name": "ICSD", "value": "78440" }, { "name": "ICSD", "value": "26666" }, { "name": "ICSD", "value": "23959" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23032" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium copper chloride", "Cesium trichlorocuprate" ], "chemicalFormula": "CsCuCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4595944495362554, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 872.0592226634262, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4787537156226667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45119999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_122", "name": "Space Group" }, { "scalars": 178, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "622", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs6Cu6Cl18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.65849267, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23032.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23033", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23033" }, { "name": "ICSD", "value": "410769" }, { "name": "ICSD", "value": "172595" }, { "name": "ICSD", "value": "172596" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23033" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium chloride nitride", "Distrontium nitride chloride" ], "chemicalFormula": "Sr2NCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9559781557417395, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 94.31866979484467, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6687249139100002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9398000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2N1Cl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.24913636, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23033.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23034", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23034" }, { "name": "ICSD", "value": "410192" }, { "name": "ICSD", "value": "410191" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23034" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Strontium tetrachlorozincate" ], "chemicalFormula": "SrZnCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1079539489334893, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 315.05933746191323, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1985250896733333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012543112499999953, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.298, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.166666666666666e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 53.0, 26.0, 22.0, 0.0, 0.0, 3.0 ], [ 26.0, 53.0, 22.0, 0.0, 0.0, -3.0 ], [ 22.0, 22.0, 41.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.0, 0.0 ], [ 3.0, -3.0, 0.0, 0.0, 0.0, 15.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 27.8, -9.7, -9.7, 0.0, 0.0, -6.4 ], [ -9.7, 27.8, -9.7, 0.0, 0.0, 6.4 ], [ -9.7, -9.7, 34.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 87.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 87.3, 0.0 ], [ -6.4, 6.4, 0.0, 0.0, 0.0, 68.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr2Zn2Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.32535747, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23034.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23036", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23036" }, { "name": "ICSD", "value": "69441" }, { "name": "ICSD", "value": "36228" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23036" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium hexabromoselenate(IV)" ], "chemicalFormula": "K2SeBr6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4354493701627487, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 307.6939138833695, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9026701942881944, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.688, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Se1Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.585403, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23036.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23037", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23037" }, { "name": "ICSD", "value": "201250" }, { "name": "ICSD", "value": "201251" }, { "name": "ICSD", "value": "181286" }, { "name": "ICSD", "value": "109294" }, { "name": "ICSD", "value": "29072" }, { "name": "ICSD", "value": "181779" }, { "name": "ICSD", "value": "181780" }, { "name": "ICSD", "value": "181781" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23037" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cesium lead chloride", "Cesium lead(II) trichloride", "Cesium lead trichloride", "Cesium trichloroplumbate" ], "chemicalFormula": "CsPbCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9326038306938296, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 188.51926894758736, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8791894539560001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005488174999999984, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1891999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4199999999999997e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 49.0, 8.0, 8.0, 0.0, 0.0, 0.0 ], [ 8.0, 49.0, 8.0, 0.0, 0.0, 0.0 ], [ 8.0, 8.0, 49.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 21.5, -2.9, -2.9, 0.0, 0.0, 0.0 ], [ -2.9, 21.5, -2.9, 0.0, 0.0, 0.0 ], [ -2.9, -2.9, 21.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 189.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 189.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 189.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.56, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cs1Pb1Cl3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.71325849, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23037.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23038", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23038" }, { "name": "ICSD", "value": "201833" }, { "name": "ICSD", "value": "201829" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23038" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium vanadium(II) bromide", "Cesium Vanadium(II) Tribromide- 293K" ], "chemicalFormula": "CsVBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.132923865022688, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 340.3576489372644, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.273566696, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6528, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.59999639, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2V2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.37648876, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23038.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23039", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23039" }, { "name": "ICSD", "value": "159228" }, { "name": "ICSD", "value": "159229" }, { "name": "ICSD", "value": "159230" }, { "name": "ICSD", "value": "159231" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23039" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium manganese bismuthide (6/1/2)" ], "chemicalFormula": "Er6MnBi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.790606703483101, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 250.41424790063948, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4053429312643683, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.015579488888888889, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er6Mn1Bi2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.99070117, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23039.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23040", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23040" }, { "name": "ICSD", "value": "65217" }, { "name": "ICSD", "value": "6068" }, { "name": "ICSD", "value": "166533" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23040" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium phosphide iodide", "Dicalcium phosphide iodide" ], "chemicalFormula": "Ca2PI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.280645531076351, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 120.48394226750266, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4163521995238098, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7000000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2P1I1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.58704969, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23040.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23041", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23041" }, { "name": "ICSD", "value": "25572" }, { "name": "ICSD", "value": "28263" }, { "name": "ICSD", "value": "28264" }, { "name": "ICSD", "value": "28265" }, { "name": "ICSD", "value": "26923" }, { "name": "ICSD", "value": "28305" }, { "name": "ICSD", "value": "85301" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23041" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Antimony sulfide iodide", "Antimony sulfide iodide - I", "Antimony sulfide iodide - LT" ], "chemicalFormula": "SbSI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.662201180862225, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 399.95031799163166, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5383818705208334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6354000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0266666666666667e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.0, 4.0, -0.0, 0.0, 0.0, 0.0 ], [ 4.0, 8.0, 2.0, 0.0, 0.0, 0.0 ], [ -0.0, 2.0, 48.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 3.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 4.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 117.1, -53.7, 3.5, 0.0, 0.0, 0.0 ], [ -53.7, 145.5, -7.9, 0.0, 0.0, 0.0 ], [ 3.5, -7.9, 21.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 335.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 2332.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 251.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 14.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sb4S4I4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.89181187, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23041.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23043", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23043" }, { "name": "ICSD", "value": "151990" }, { "name": "ICSD", "value": "26663" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23043" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium dilead bromide", "Rubidium pentabromodiplumbate(II)" ], "chemicalFormula": "RbPb2Br5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.293572259975925, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 564.2573194908483, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1609321181249999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004170716875000036, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0418000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1625e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Pb4Br10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.59636071, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23043.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23045", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23045" }, { "name": "ICSD", "value": "28168" }, { "name": "ICSD", "value": "14276" }, { "name": "ICSD", "value": "27255" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23045" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexachlorotriborazine" ], "chemicalFormula": "BNCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7757089722046862, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 268.54557588022124, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9460160697249999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24367161418666772, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8083, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3", "name": "Space Group" }, { "scalars": 146, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "B3N3Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.76829504, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23045.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23046", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23046" }, { "name": "ICSD", "value": "159280" }, { "name": "ICSD", "value": "155009" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23046" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium fluoride iodide" ], "chemicalFormula": "SrIF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.50943441618624, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 171.98335050642535, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.011579680396667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3111999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2I2F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.31661037, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23046.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23047", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23047" }, { "name": "ICSD", "value": "159209" }, { "name": "ICSD", "value": "159210" }, { "name": "ICSD", "value": "159211" }, { "name": "ICSD", "value": "159212" }, { "name": "ICSD", "value": "159213" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23047" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium manganese bismuthide (6/1/2)" ], "chemicalFormula": "Ho6MnBi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.560443928024513, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 254.0160529970453, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4087687334865898, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.01851811111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho6Mn1Bi2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.08497355, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23047.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23048", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23048" }, { "name": "ICSD", "value": "2782" }, { "name": "ICSD", "value": "9703" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23048" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium manganese bromide", "Cesium tribromomanganate(II)" ], "chemicalFormula": "CsMnBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.024607617029671, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 352.8157828285055, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2629926722758618, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2909000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.99999996, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Mn2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.43394554, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23048.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23049", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23049" }, { "name": "ICSD", "value": "72066" }, { "name": "ICSD", "value": "173939" }, { "name": "ICSD", "value": "32710" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23049" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium manganese chloride", "Potassium manganese chloride - alpha", "Potassium manganese chloride - P" ], "chemicalFormula": "KMnCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.62503400569626, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 507.0627949773335, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7965538702318617, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01291507400000036, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3655, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.999999985, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Mn4Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.01025604, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23049.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2305", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2305" }, { "name": "ICSD", "value": "618300" }, { "name": "ICSD", "value": "77156" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2305" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Molybdenum carbide (1/1)" ], "chemicalFormula": "MoC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.538699470151982, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 20.993400637392863, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07491172437500104, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0023079465625013285, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6m2", "name": "Space Group" }, { "scalars": 187, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 616.0, 210.0, 166.0, 0.0, 0.0, 0.0 ], [ 210.0, 616.0, 166.0, 0.0, 0.0, 0.0 ], [ 166.0, 166.0, 852.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 249.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 249.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 203.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1.9, -0.6, -0.3, 0.0, 0.0, -0.0 ], [ -0.6, 1.9, -0.3, 0.0, 0.0, -0.0 ], [ -0.3, -0.3, 1.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 4.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 4.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 350.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 240.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 348.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 237.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 352.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 243.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mo1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.2376051, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2305.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23050", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23050" }, { "name": "ICSD", "value": "59232" }, { "name": "ICSD", "value": "77820" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23050" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium oxide chloride" ], "chemicalFormula": "GdClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.517831914836793, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 106.34163710703433, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.473048168169999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9892000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3333334166666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2Cl2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.01179729, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23050.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23051", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23051" }, { "name": "ICSD", "value": "201283" }, { "name": "ICSD", "value": "201533" }, { "name": "ICSD", "value": "84197" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23051" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tetraniobium tetraselenide tetraiodide", "Tetrakis(niobium selenide iodide)", "Niobium selenide iodide" ], "chemicalFormula": "NbSeI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.0451571470233505, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 328.27641222166994, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.727383605364583, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666666666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 33.0, 45.0, 45.0, 0.0, 0.0, 0.0 ], [ 45.0, 33.0, 45.0, 0.0, 0.0, 0.0 ], [ 45.0, 45.0, 33.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -54.5, 31.3, 31.3, 0.0, 0.0, 0.0 ], [ 31.3, -54.5, 31.3, 0.0, 0.0, 0.0 ], [ 31.3, 31.3, -54.5, -0.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 67.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 67.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 67.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -5.94, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb4Se4I4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.22692535, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23051.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23052", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23052" }, { "name": "ICSD", "value": "27392" }, { "name": "ICSD", "value": "36119" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23052" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium nitride iodide" ], "chemicalFormula": "ZrIN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.967870052631054, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 155.18501113522547, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5030436007933332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2218, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3333333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 113.0, 0.0, 37.0, 0.0, 0.0, 0.0 ], [ 0.0, 3.0, 1.0, 0.0, 0.0, 0.0 ], [ 37.0, 1.0, 131.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 60.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 3.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.7, -0.4, -2.7, 0.0, 0.0, 0.0 ], [ -0.4, 357.1, -2.1, 0.0, 0.0, 0.0 ], [ -2.7, -2.1, 8.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 867.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 349.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 53.57, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr2I2N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.05918372, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23052.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23053", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23053" }, { "name": "ICSD", "value": "22137" }, { "name": "ICSD", "value": "32642" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23053" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead chloride iodide" ], "chemicalFormula": "PbICl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.443453957931442, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 380.95379682253287, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0676615302533337, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.046226009166666415, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7152, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb4I4Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.70415271, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23053.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23054", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23054" }, { "name": "ICSD", "value": "91776" }, { "name": "ICSD", "value": "27553" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23054" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium bismuthate", "Sodium bismuthate(V)" ], "chemicalFormula": "NaBiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.114541081329374, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 152.063210518905, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.60283816575, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0879, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 144.0, 70.0, 22.0, 5.0, -2.0, 0.0 ], [ 70.0, 144.0, 22.0, -5.0, 2.0, 0.0 ], [ 22.0, 22.0, 68.0, 0.0, 0.0, 0.0 ], [ 5.0, -5.0, 0.0, 15.0, 0.0, 2.0 ], [ -2.0, 2.0, 0.0, 0.0, 15.0, 5.0 ], [ 0.0, 0.0, 0.0, 2.0, 5.0, 37.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.6, -4.6, -1.6, -4.2, 1.6, -0.0 ], [ -4.6, 9.6, -1.6, 4.2, -1.6, -0.0 ], [ -1.6, -1.6, 15.8, -0.0, -0.0, 0.0 ], [ -4.2, 4.2, -0.0, 67.4, -0.0, -3.2 ], [ 1.6, -1.6, -0.0, -0.0, 67.4, -8.4 ], [ -0.0, -0.0, 0.0, -3.2, -8.4, 28.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.78, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na2Bi2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.81883488, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23054.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23055", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23055" }, { "name": "ICSD", "value": "40944" }, { "name": "ICSD", "value": "15522" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23055" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium trichlorocuprate - beta", "Rubidium trichlorocuprate" ], "chemicalFormula": "RbCuCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0948999957008776, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 548.0713100310901, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.449751434956, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009389958000000753, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.199999965, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4Cu4Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.2979409, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23055.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23056", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23056" }, { "name": "ICSD", "value": "172600" }, { "name": "ICSD", "value": "172601" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23056" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Distrontium nitride bromide" ], "chemicalFormula": "Sr2BrN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.450620223777951, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 100.4208830438041, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3931727480949996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8455, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 83.0, 26.0, 22.0, 5.0, 0.0, 0.0 ], [ 26.0, 83.0, 22.0, -5.0, -0.0, 0.0 ], [ 22.0, 22.0, 84.0, 0.0, -0.0, 0.0 ], [ 5.0, -5.0, 0.0, 24.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, 24.0, 5.0 ], [ 0.0, 0.0, 0.0, -0.0, 5.0, 29.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 14.2, -3.9, -2.7, -3.8, 0.0, -0.0 ], [ -3.9, 14.2, -2.7, 3.8, 0.0, -0.0 ], [ -2.7, -2.7, 13.3, -0.0, -0.0, 0.0 ], [ -3.8, 3.8, -0.0, 43.3, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 43.3, -7.7 ], [ -0.0, -0.0, 0.0, 0.0, -7.7, 36.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr2Br1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.5220915, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23056.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23057", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23057" }, { "name": "ICSD", "value": "245979" }, { "name": "ICSD", "value": "40479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23057" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium lithium bromide", "Cesium lithium dibromide" ], "chemicalFormula": "CsLiBr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.590253455585878, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 277.1881631123858, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.68672523875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004593641250000058, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1375, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.15375e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Li2Br4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.53880203, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23057.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23058", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23058" }, { "name": "ICSD", "value": "31665" }, { "name": "ICSD", "value": "59231" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23058" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium oxide chloride" ], "chemicalFormula": "NdClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.72475124219418, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 113.52743693966784, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.474192369836667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.766400000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0001003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2Cl2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.35285376, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23058.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23059", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23059" }, { "name": "ICSD", "value": "29026" }, { "name": "ICSD", "value": "65059" }, { "name": "ICSD", "value": "65060" }, { "name": "ICSD", "value": "26698" }, { "name": "ICSD", "value": "9022" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23059" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium tin hexachloride", "Dirubidium hexachlorostannate", "Rubidium hexachlorostannate" ], "chemicalFormula": "Rb2SnCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.954064685064728, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 282.38864047602846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.878048747728889, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5354, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00019773333333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Sn1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.36583556, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23059.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2306", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2306" }, { "name": "ICSD", "value": "641395" }, { "name": "ICSD", "value": "104661" }, { "name": "ICSD", "value": "657966" }, { "name": "ICSD", "value": "641413" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2306" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum magnesium (1/3)" ], "chemicalFormula": "LaMg3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3258106942352352, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 105.75951761451475, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13994969812500013, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 57.0, 27.0, 27.0, 0.0, -0.0, 0.0 ], [ 27.0, 57.0, 27.0, 0.0, 0.0, -0.0 ], [ 27.0, 27.0, 57.0, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 36.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 36.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 36.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 25.3, -8.1, -8.1, 0.0, 0.0, -0.0 ], [ -8.1, 25.3, -8.1, -0.0, -0.0, 0.0 ], [ -8.1, -8.1, 25.3, 0.0, -0.0, 0.0 ], [ -0.0, -0.0, 0.0, 27.8, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, 27.8, -0.0 ], [ -0.0, 0.0, 0.0, -0.0, -0.0, 27.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.98, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La1Mg3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.26635616, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2306.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23060", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23060" }, { "name": "ICSD", "value": "37193" }, { "name": "ICSD", "value": "201309" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23060" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cesium hexaiodoplatinate", "Dicesium hexaiodoplatinum(IV)" ], "chemicalFormula": "Cs2PtI6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.019903142963497, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 404.33305953299174, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8321039955555555, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6483999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.4444444444444444e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.0, 5.0, 5.0, -0.0, -0.0, 0.0 ], [ 5.0, 12.0, 5.0, -0.0, -0.0, -0.0 ], [ 5.0, 5.0, 12.0, -0.0, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, 5.0, 0.0, 0.0 ], [ -0.0, -0.0, -0.0, 0.0, 5.0, 0.0 ], [ 0.0, -0.0, -0.0, 0.0, 0.0, 5.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 115.9, -35.9, -35.9, 0.0, 0.0, -0.0 ], [ -35.9, 115.9, -35.9, -0.0, 0.0, 0.0 ], [ -35.9, -35.9, 115.9, 0.0, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, 206.8, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 206.8, -0.0 ], [ -0.0, 0.0, 0.0, 0.0, -0.0, 206.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cs2Pt1I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.36936447, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23060.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23062", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23062" }, { "name": "ICSD", "value": "400298" }, { "name": "ICSD", "value": "153860" }, { "name": "ICSD", "value": "153861" }, { "name": "ICSD", "value": "153862" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23062" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium iodide carbide (2/2/2)", "Yttrium carbide iodide (2/2/2)" ], "chemicalFormula": "YCI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.9002362842834195, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 154.40303233754798, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.862370912916667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.0, 2.0, 1.0, 0.0, 0.0, 0.0 ], [ 2.0, 86.0, 9.0, 0.0, -1.0, 0.0 ], [ 1.0, 9.0, 67.0, 0.0, 3.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.0, 0.0, -0.0 ], [ 0.0, -1.0, 3.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 0.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 118.9, -3.1, 1.4, 0.0, -47.4, 0.0 ], [ -3.1, 12.3, -2.7, 0.0, 21.5, 0.0 ], [ 1.4, -2.7, 17.8, 0.0, -52.7, 0.0 ], [ 0.0, 0.0, 0.0, -5.4, 0.0, -3001.5 ], [ -47.4, 21.5, -52.7, 0.0, 1042.5, 0.0 ], [ -0.0, -0.0, -0.0, -3001.5, -0.0, -112204.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -1434.59, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y2C2I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.59976116, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23062.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23063", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23063" }, { "name": "ICSD", "value": "16026" }, { "name": "ICSD", "value": "408175" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23063" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrabarium oxide hexachloride", "Tetrabarium hexachloride oxide" ], "chemicalFormula": "Ba4Cl6O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.778338190218374, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 683.8675593260878, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.982350252800909, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3647, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3318181818181818e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Cl12O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.53877632, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23063.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23065", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23065" }, { "name": "ICSD", "value": "14201" }, { "name": "ICSD", "value": "49612" }, { "name": "ICSD", "value": "150303" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23065" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium dicopper(I) chloride", "Cesium catena-trichlorodicuprate(I)" ], "chemicalFormula": "CsCu2Cl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7386570870016484, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 325.43725363553045, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2538690607966665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8237999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Cu4Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.67601383, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23065.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23066", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23066" }, { "name": "ICSD", "value": "21040" }, { "name": "ICSD", "value": "25304" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23066" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentalead disulfide hexaiodide" ], "chemicalFormula": "Pb5(SI3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.118761088099213, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 505.198276048929, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.712302154471154, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024671582307692397, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8132000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb5S2I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.80383737, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23066.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23067", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23067" }, { "name": "ICSD", "value": "73723" }, { "name": "ICSD", "value": "65037" }, { "name": "ICSD", "value": "33709" }, { "name": "ICSD", "value": "65038" }, { "name": "ICSD", "value": "65039" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23067" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dipotassium hexachloropalladate(IV)", "Potassium hexachloropalladate(IV)" ], "chemicalFormula": "K2PdCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6480310864209007, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 249.16231963565932, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5395351955066667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2027, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 20.0, 8.0, 8.0, 0.0, 0.0, -0.0 ], [ 8.0, 20.0, 8.0, -0.0, 0.0, 0.0 ], [ 8.0, 8.0, 20.0, 0.0, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, 7.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 7.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, 7.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 66.1, -19.1, -19.1, -0.0, -0.0, 0.0 ], [ -19.1, 66.1, -19.1, 0.0, -0.0, -0.0 ], [ -19.1, -19.1, 66.1, -0.0, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 137.4, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 137.4, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, -0.0, 137.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K2Pd1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.74944313, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23067.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23068", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23068" }, { "name": "ICSD", "value": "31666" }, { "name": "ICSD", "value": "23955" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23068" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium oxide bromide" ], "chemicalFormula": "NdBrO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.809502745469104, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 137.28224285981074, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1179010520833335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4818999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8333333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd2Br2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.96543346, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23068.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23070", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23070" }, { "name": "ICSD", "value": "35393" }, { "name": "ICSD", "value": "155005" }, { "name": "ICSD", "value": "2294" }, { "name": "ICSD", "value": "1129" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23070" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium fluoride bromide", "Barium bromide fluoride" ], "chemicalFormula": "BaBrF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.947717478545115, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 158.5652859118177, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2554088703966664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8829, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Br2F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.48517885, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23070.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23071", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23071" }, { "name": "ICSD", "value": "80891" }, { "name": "ICSD", "value": "74766" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23071" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trichlorofluoromethane" ], "chemicalFormula": "CCl3F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6743723482145005, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1089.865499084664, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.003466941944, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012749361781250634, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8988, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "C8Cl24F8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.39929084, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23071.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23072", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23072" }, { "name": "ICSD", "value": "29144" }, { "name": "ICSD", "value": "61225" }, { "name": "ICSD", "value": "24609" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23072" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth oxide bromide" ], "chemicalFormula": "BiBrO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.294295995385654, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 138.81296196442958, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.391198465416667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2701, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.2900000000000006e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi2Br2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.83702543, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23072.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23074", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23074" }, { "name": "ICSD", "value": "24096" }, { "name": "ICSD", "value": "201620" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23074" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zavaritskite", "Bismuth oxide fluoride" ], "chemicalFormula": "BiOF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.037540145603565, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 89.65610016932105, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2207814208133336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.026985088333330687, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1226000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi2O2F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.39759387, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23074.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23076", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23076" }, { "name": "ICSD", "value": "9490" }, { "name": "ICSD", "value": "87515" }, { "name": "ICSD", "value": "87516" }, { "name": "ICSD", "value": "87514" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23076" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium tetrachlorocobaltate - N", "Rubidium tetrachlorocobaltate(II) - alpha", "Dirubidium tetrachlorocobaltate - I" ], "chemicalFormula": "Rb2CoCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7299318496222216, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 904.3308921739293, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7422583815057142, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7331000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4285722607142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb8Co4Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -105.00803473, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23076.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23077", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23077" }, { "name": "ICSD", "value": "16659" }, { "name": "ICSD", "value": "202332" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23077" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium hexachlorouranate(IV)", "Dicesium hexachlorouranate" ], "chemicalFormula": "Cs2UCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.722160212942184, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 319.67246730119547, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.331113331617777, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13680000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2221801888888889, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2U1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.50869398, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23077.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23079", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23079" }, { "name": "ICSD", "value": "54028" }, { "name": "ICSD", "value": "71445" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23079" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silicon oxide dichloride", "Octachlorocyclotetrasiloxane" ], "chemicalFormula": "SiCl2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7347455272624643, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 440.2878970084906, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2939846119425003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013632993437498797, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5476, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Si4Cl8O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.36897924, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23079.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23080", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23080" }, { "name": "ICSD", "value": "158756" }, { "name": "ICSD", "value": "157549" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23080" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth aluminate", "Bismuth aluminium oxide" ], "chemicalFormula": "AlBiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.680683230529516, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.31909558679884, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4498616387500007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12062629962499916, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5859999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Al1Bi1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.57968332, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23080.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23083", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23083" }, { "name": "ICSD", "value": "16890" }, { "name": "ICSD", "value": "65206" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23083" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium cyclo-tetraarsenate(III) bromide", "Potassium bromide phyllo-arsenic oxide" ], "chemicalFormula": "KAs4BrO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.739057210367497, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 228.57490338447545, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6804275389583339, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7254, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K1As4Br1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.92474656, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23083.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23084", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23084" }, { "name": "ICSD", "value": "31860" }, { "name": "ICSD", "value": "31861" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23084" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Perite", "Lead bismuth dioxide chloride", "Lead Bismuth dioxide chloride" ], "chemicalFormula": "BiPbClO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.836736100189678, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 204.95524700121484, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6902952911520004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.068, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Bi2Pb2Cl2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.50922252, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23084.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23085", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23085" }, { "name": "ICSD", "value": "355" }, { "name": "ICSD", "value": "81196" }, { "name": "ICSD", "value": "163501" }, { "name": "ICSD", "value": "163502" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23085" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium tricopper dichloride tetraoxide", "Dibarium tricopper tetraoxide dichloride" ], "chemicalFormula": "Ba2Cu3(ClO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.474476842390746, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 222.7407111756179, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8941085983199992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06323572727272728, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Cu3Cl2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.42588106, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23085.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23086", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23086" }, { "name": "ICSD", "value": "412755" }, { "name": "ICSD", "value": "412861" }, { "name": "ICSD", "value": "418539" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23086" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium chloride selenate(IV)", "Erbium selenium trioxide chloride" ], "chemicalFormula": "ErSeClO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.894251755910777, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 447.4066521263227, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.502787265100625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3487, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Er4Se4Cl4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.11777454, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23086.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23087", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23087" }, { "name": "ICSD", "value": "30616" }, { "name": "ICSD", "value": "9290" }, { "name": "ICSD", "value": "42495" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23087" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Boracite low", "Trimagnesium heptaborate chloride", "Trimagnesium chlorotridecaoxoheptaborate", "Boracite", "Trimagnesium chlorotridecaoxoheptaborate - LT" ], "chemicalFormula": "Mg3B7ClO13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8563599525434786, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 911.6400452263406, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9344106337990277, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.9272, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.21875e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pca2_1", "name": "Space Group" }, { "scalars": 29, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg12B28Cl4O52", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -712.96908156, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23087.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23089", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23089" }, { "name": "ICSD", "value": "97064" }, { "name": "ICSD", "value": "87722" }, { "name": "ICSD", "value": "167947" }, { "name": "ICSD", "value": "155725" }, { "name": "ICSD", "value": "95918" }, { "name": "ICSD", "value": "158292" }, { "name": "ICSD", "value": "89014" }, { "name": "ICSD", "value": "92057" }, { "name": "ICSD", "value": "92958" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23089" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium ruthenate(IV)", "Strontium dibismuth ditantalum oxide", "Strontium dibismuthoditantalate - RT", "Strontium dibismuth ditantalate", "Strontium dibismuthoditantalate" ], "chemicalFormula": "SrTa2Bi2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.370515527392918, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 401.3103429896253, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.862453413660716, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4928, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7035714285714283e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Ta4Bi4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -222.6592899, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23089.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2309", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2309" }, { "name": "ICSD", "value": "72009" }, { "name": "ICSD", "value": "430" }, { "name": "ICSD", "value": "656921" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2309" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium sulfide - F", "Thulium sulfide - HP", "Thulium sulfide" ], "chemicalFormula": "Tm2S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.447614541958917, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 447.16023168058837, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4517548514374994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025713774250000654, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1833000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm8S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.4478099, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2309.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23090", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23090" }, { "name": "ICSD", "value": "88692" }, { "name": "ICSD", "value": "280940" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23090" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilanthanum bis(tetrathiosilicate) iodide", "Trilanthanum iodide bis(tetrathiosilicate)" ], "chemicalFormula": "La3Si2S8I", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.037511091614758, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 704.3642347919806, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9294654317857152, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.516, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.071428571428571e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La6Si4S16I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -163.74994668, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23090.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23091", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23091" }, { "name": "ICSD", "value": "172761" }, { "name": "ICSD", "value": "92178" }, { "name": "ICSD", "value": "162454" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23091" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Perovskite, double", "Dibarium bismuth antimonate", "Dibarium bismuth antimony(V) oxide", "Barium bismuth antimony(V) oxide (1/0.5/0.5/3)" ], "chemicalFormula": "Ba2BiSbO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.168421517467086, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 162.47464234537108, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4683322587500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00014430699998779772, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7763, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Bi1Sb1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.9433401, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23091.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23092", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23092" }, { "name": "ICSD", "value": "153120" }, { "name": "ICSD", "value": "153121" }, { "name": "ICSD", "value": "154149" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23092" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium bismuth tantalum oxide - RT", "Dibarium bismuth tantalum oxide" ], "chemicalFormula": "Ba2TaBiO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.776506158480332, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 162.4084743050742, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9673807617499994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00027959800001209345, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5855, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Ta1Bi1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.66293049, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23092.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23093", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23093" }, { "name": "ICSD", "value": "68528" }, { "name": "ICSD", "value": "88148" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23093" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium bismuth(V) neodymium oxide" ], "chemicalFormula": "Sr2NdBiO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.449072503853264, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 321.5774489560765, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8036559607499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7018, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Nd2Bi2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.90665231, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23093.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23095", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23095" }, { "name": "ICSD", "value": "80546" }, { "name": "ICSD", "value": "69181" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23095" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricalcium dicopper tetraoxide dichloride" ], "chemicalFormula": "Ca3Cu2(ClO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8951679505729486, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 162.94730692290204, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3210491110472726, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0005187131818145119, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca3Cu2Cl2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.16591888, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23095.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23096", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23096" }, { "name": "ICSD", "value": "417448" }, { "name": "ICSD", "value": "241239" }, { "name": "ICSD", "value": "241215" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23096" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium chloride selenate(IV)", "Lutetium chloride oxoselenate(IV)", "Lutetium chloride trioxoselenate(IV)" ], "chemicalFormula": "LuSeClO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.178253861119285, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 432.7556332480215, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5069896509339586, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3255, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Lu4Se4Cl4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.04441016, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23096.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23097", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23097" }, { "name": "ICSD", "value": "15454" }, { "name": "ICSD", "value": "36231" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23097" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium tetrachlorodioxoosmate", "Dipotassium dioxoosmium(VI) chloride" ], "chemicalFormula": "K2Os(Cl2O)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.200369621466546, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 229.45862568378394, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.702975466726667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003537691944443644, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7286000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.111111111111111e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Os1Cl4O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.22386631, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23097.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23098", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23098" }, { "name": "ICSD", "value": "62531" }, { "name": "ICSD", "value": "33542" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23098" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chloroimidorhenium pentafluoride", "(Chloronitrido)pentafluororhenium(VII)" ], "chemicalFormula": "ReNClF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8436706169487853, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 285.7017274397743, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.95086800832375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007853402103291884, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7905000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Re2N2Cl2F10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.71895343, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23098.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23099", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23099" }, { "name": "ICSD", "value": "240482" }, { "name": "ICSD", "value": "240483" }, { "name": "ICSD", "value": "240479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23099" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium palladium tetrabromide diiodide", "Dicesium palladium tetrabromide diiodide" ], "chemicalFormula": "Cs2Pd(IBr2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.541991220492038, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 345.7290554451764, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9629409666666662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0036662011111099346, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6891, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.888888888888889e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs2Pd1I2Br4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.10461349, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23099.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2310", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2310" }, { "name": "ICSD", "value": "620201" }, { "name": "ICSD", "value": "109339" }, { "name": "ICSD", "value": "60764" }, { "name": "ICSD", "value": "36151" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2310" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cadmium peroxide" ], "chemicalFormula": "CdO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.0755657953909825, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 157.87704490386085, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8572953100000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06443295374999813, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2535000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 153.0, 76.0, 76.0, 0.0, 0.0, 0.0 ], [ 76.0, 153.0, 76.0, 0.0, 0.0, 0.0 ], [ 76.0, 76.0, 153.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 35.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 35.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 35.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 9.7, -3.2, -3.2, 0.0, 0.0, 0.0 ], [ -3.2, 9.7, -3.2, 0.0, 0.0, 0.0 ], [ -3.2, -3.2, 9.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 28.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cd4O8", "name": "Full Formula" }, { "scalars": "peroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.69941551, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2310.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23100", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23100" }, { "name": "ICSD", "value": "152265" }, { "name": "ICSD", "value": "152268" }, { "name": "ICSD", "value": "88149" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23100" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium lutetium bismuth(V) oxide", "Distrontium bismuth(V) lutetium oxide" ], "chemicalFormula": "Sr2LuBiO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.293043572979213, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 298.3550528450355, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.90963035575, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9118, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Lu2Bi2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.54481944, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23100.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23101", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23101" }, { "name": "ICSD", "value": "61008" }, { "name": "ICSD", "value": "20668" }, { "name": "ICSD", "value": "24733" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23101" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead dibismuth diniobium oxide" ], "chemicalFormula": "Nb2Bi2PbO9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.031600672495143, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 197.4403188926366, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.348847398660714, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.040857702499999426, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1775000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2621428571428573e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nb2Bi2Pb1O9", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.6805212, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23101.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23102", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23102" }, { "name": "ICSD", "value": "67067" }, { "name": "ICSD", "value": "4087" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23102" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium dioxodichlorocuprate", "Distrontium copper dichloride dioxide" ], "chemicalFormula": "Sr2Cu(ClO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.437667707449921, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.85789963387651, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4525569355742864, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4285714285714284e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Cu1Cl2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.60880223, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23102.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23104", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23104" }, { "name": "ICSD", "value": "200211" }, { "name": "ICSD", "value": "200212" }, { "name": "ICSD", "value": "200213" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23104" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Blixite-(F)", "Lead oxide fluoride chloride - A(II)", "Lead oxide fluoride chloride - A(I)", "Lead oxide fluoride chloride - C" ], "chemicalFormula": "Pb2ClOF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.341656163686174, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 219.32752273908497, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9420248421400004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5689999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmme", "name": "Space Group" }, { "scalars": 67, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Pb4Cl2O2F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.03609996, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23104.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23108", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23108" }, { "name": "ICSD", "value": "20913" }, { "name": "ICSD", "value": "67450" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23108" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Elpasolite-(Cl)", "Cesium sodium uranium chloride", "Dicesium sodium uranium(III) chloride" ], "chemicalFormula": "Cs2NaUCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.609827813346122, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 340.1956018776101, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.202219279956, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01876367087499986, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs2Na1U1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.86371503, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23108.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2311", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2311" }, { "name": "ICSD", "value": "29121" }, { "name": "ICSD", "value": "14338" }, { "name": "ICSD", "value": "40318" }, { "name": "ICSD", "value": "27574" }, { "name": "ICSD", "value": "645133" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2311" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium oxide (1/1)", "Niobium(II) oxide" ], "chemicalFormula": "NbO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.010466500018555, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 77.38812520310228, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.293062433958333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3333333333333334e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 519.0, 105.0, 105.0, 0.0, 0.0, 0.0 ], [ 105.0, 519.0, 105.0, 0.0, 0.0, 0.0 ], [ 105.0, 105.0, 519.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 107.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 107.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 107.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 2.1, -0.3, -0.3, 0.0, 0.0, 0.0 ], [ -0.3, 2.1, -0.3, 0.0, 0.0, 0.0 ], [ -0.3, -0.3, 2.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 243.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 140.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 243.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 243.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 147.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.54, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb3O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.80615397, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2311.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23110", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23110" }, { "name": "ICSD", "value": "14125" }, { "name": "ICSD", "value": "36110" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23110" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium dimercury dioxide iodide" ], "chemicalFormula": "NaHg2IO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.008600302269547, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 414.44030209427325, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9477624395833336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.379, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_222", "name": "Space Group" }, { "scalars": 180, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "622", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na3Hg6I3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.77701655, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23110.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23112", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23112" }, { "name": "ICSD", "value": "75451" }, { "name": "ICSD", "value": "154804" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23112" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dichloro(perthiochlorito)sulfur hexafluoroarsenate(V)", "Trichlorotrisulfur hexafluoroarsenate(V)" ], "chemicalFormula": "AsS3(ClF2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2766736382245574, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 571.0476461944405, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6748147591621154, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03751097900640277, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06090000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "As2S6Cl6F12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.21754353, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23112.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23116", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23116" }, { "name": "ICSD", "value": "75128" }, { "name": "ICSD", "value": "74475" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23116" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth copper(I) oxide selenide" ], "chemicalFormula": "CuBiSeO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.627812331438163, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 141.455203329186, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8435748849609377, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2728999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cu2Bi2Se2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.15702768, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23116.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23118", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23118" }, { "name": "ICSD", "value": "72761" }, { "name": "ICSD", "value": "72347" }, { "name": "ICSD", "value": "300268" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23118" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium erbium iodide carbide (1/6/12/1)", "Cesium carbido-octahedro-erbium dodecaiodide", "Cesium dodeca-mue-iodo-carbido-octahedro-hexaerbium" ], "chemicalFormula": "CsEr6CI12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.767535959000437, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 769.1043729204634, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2545526274375003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2975000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.150004675, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs1Er6C1I12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.81878733, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23118.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23119", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23119" }, { "name": "ICSD", "value": "8163" }, { "name": "ICSD", "value": "89637" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23119" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Georgbokiite", "Pentacopper diselenium octaoxide chloride", "Pentacopper dioxide bis(selenate(IV)) dichloride" ], "chemicalFormula": "Cu5Se2(ClO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.619557071118663, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 484.946285785797, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0274768619827934, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007175744705866904, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1764705588235294, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cu10Se4Cl4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -162.62754506, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23119.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23120", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23120" }, { "name": "ICSD", "value": "245353" }, { "name": "ICSD", "value": "245354" }, { "name": "ICSD", "value": "65732" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23120" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium sodium yttrium hexachloride", "Dicesium sodium yttrium chloride - V-doped" ], "chemicalFormula": "Cs2NaYCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0189469943040645, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 324.7565798064674, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.497411777456, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0866, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00010319999999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs2Na1Y1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.98953673, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23120.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23121", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23121" }, { "name": "ICSD", "value": "2089" }, { "name": "ICSD", "value": "80084" }, { "name": "ICSD", "value": "80085" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23121" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Pentastrontium tris(phosphate) chloride", "Apatite-(CaCl), strontian", "Pentastrontium tris(phosphate(V)) chloride" ], "chemicalFormula": "Sr5P3ClO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9954795720812575, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 630.4445280616943, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.348848469406939, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0783, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.380952380952381e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 104.0, 30.0, 49.0, -0.0, 0.0, 0.0 ], [ 30.0, 104.0, 49.0, -0.0, 0.0, 0.0 ], [ 49.0, 49.0, 145.0, 0.0, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, 36.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, 36.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, -0.0, 37.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.7, -1.8, -3.4, 0.0, -0.0, -0.0 ], [ -1.8, 11.7, -3.4, 0.0, 0.0, -0.0 ], [ -3.4, -3.4, 9.2, -0.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 27.9, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, -0.0, 27.9, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 27.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr10P6Cl2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -294.02770401, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23121.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23122", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23122" }, { "name": "ICSD", "value": "200980" }, { "name": "ICSD", "value": "200981" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23122" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium boron oxide chloride (5/7/12.5/1)" ], "chemicalFormula": "Li10B14Cl2O25", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5079159740318655, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 457.95794567942806, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7565509562961443, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.425800000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F23", "name": "Space Group" }, { "scalars": 196, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li10B14Cl2O25", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -361.5106768, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23122.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23125", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23125" }, { "name": "ICSD", "value": "170745" }, { "name": "ICSD", "value": "170746" }, { "name": "ICSD", "value": "170747" }, { "name": "ICSD", "value": "32717" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23125" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rinneite", "Sodium tripotassium hexachloroferrate(II)", "Tripotassium sodium hexachloroferrate(II)" ], "chemicalFormula": "K3NaFeCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.272411046150395, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 597.5217104754772, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9130029245054543, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016488123484848405, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7837000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3636363772727273, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K6Na2Fe2Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.27338031, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23125.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23126", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23126" }, { "name": "ICSD", "value": "16889" }, { "name": "ICSD", "value": "65207" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23126" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium iodide phyllo-arsenic oxide", "Potassium iodohexaoxotetraarsenate(III)" ], "chemicalFormula": "KAs4IO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9149691236727677, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.23961847087858, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6464909289583336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3453999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.083333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K1As4I1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.4075517, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23126.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23127", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23127" }, { "name": "ICSD", "value": "172760" }, { "name": "ICSD", "value": "1429" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23127" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Perovskite, double", "Dibarium bismuth antimony(V) oxide", "Dibarium antimony(V) bismuth oxide" ], "chemicalFormula": "Ba2BiSbO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.168281154432356, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 162.47782378222809, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4684765657499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6979000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Bi1Sb1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.94478317, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23127.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23129", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23129" }, { "name": "ICSD", "value": "75576" }, { "name": "ICSD", "value": "36128" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23129" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium tricopper tetraoxide dibromide", "Dibarium tetraoxodibromotricuprate" ], "chemicalFormula": "Ba2Cu3(BrO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.85171718703309, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 235.8491521776917, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7030900095454542, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.061642881818181824, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Cu3Br2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.07500419, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23129.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2313", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2313" }, { "name": "ICSD", "value": "639937" }, { "name": "ICSD", "value": "51972" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2313" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium magnesium (1/1)" ], "chemicalFormula": "MgIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.89372555306818, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 47.20721540288314, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09686022750000012, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 67.0, 28.0, 24.0, 0.0, 0.0, 0.0 ], [ 28.0, 67.0, 24.0, 0.0, 0.0, 0.0 ], [ 24.0, 24.0, 72.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 19.2, -6.5, -4.3, 0.0, 0.0, 0.0 ], [ -6.5, 19.2, -4.3, 0.0, 0.0, 0.0 ], [ -4.3, -4.3, 16.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 98.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 98.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 60.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.61, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg1In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -4.50887818, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2313.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23131", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23131" }, { "name": "ICSD", "value": "406392" }, { "name": "ICSD", "value": "50845" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23131" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium dinitridoboride chloride", "Distrontium chloride dinitridoborate" ], "chemicalFormula": "Sr2BN2Cl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3879538630511705, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 489.1841753636861, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7150964786977785, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7508, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr8B4N8Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -149.98325743, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23131.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23133", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23133" }, { "name": "ICSD", "value": "29040" }, { "name": "ICSD", "value": "75575" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23133" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium tricopper tetraoxide dibromide", "Distrontium tricopper oxide dibromide" ], "chemicalFormula": "Sr2Cu3(BrO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.694063624530727, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 208.60232139978447, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.700735653181818, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01189525272726133, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07315110000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Cu3Br2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.56342401, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23133.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23137", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23137" }, { "name": "ICSD", "value": "68611" }, { "name": "ICSD", "value": "65555" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23137" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium bismuth(V) yttrium oxide", "Dibarium bismuth yttrium hexaoxide" ], "chemicalFormula": "Ba2YBiO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.695810857480849, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 165.79487549288646, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8272407617499993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8236999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Y1Bi1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.87633057, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23137.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23138", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23138" }, { "name": "ICSD", "value": "86229" }, { "name": "ICSD", "value": "36159" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23138" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead antimony dioxide chloride", "Nadorite" ], "chemicalFormula": "SbPbClO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.701384299281311, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 196.45410358401995, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7206440391519997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9094000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sb2Pb2Cl2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.29603992, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23138.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2314", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2314" }, { "name": "ICSD", "value": "642249" }, { "name": "ICSD", "value": "104762" }, { "name": "ICSD", "value": "104763" }, { "name": "ICSD", "value": "601174" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2314" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium lead (1/1)", "Lithium lead (1/1) - HT" ], "chemicalFormula": "LiPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.829406768455485, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 45.417165769764765, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2810388549999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19650000000000034, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Li1Pb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.17107666, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2314.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23140", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23140" }, { "name": "ICSD", "value": "413827" }, { "name": "ICSD", "value": "54796" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23140" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver mercury iodide sulfide - alpha", "Silver mercury sulfide iodide - alpha" ], "chemicalFormula": "AgHgSI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.165989087569441, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 503.52462695862846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37817679414062555, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3584, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.25625e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ag4Hg4S4I4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.52644217, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23140.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23141", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23141" }, { "name": "ICSD", "value": "409481" }, { "name": "ICSD", "value": "87102" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23141" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Strontioapatite, bromian", "Pentastrontium tris(phosphate(V)) bromide" ], "chemicalFormula": "Sr5P3BrO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.144710519700952, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 643.3630169539674, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2882940102040825, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9315, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.380952380952381e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 97.0, 27.0, 50.0, -0.0, -0.0, 0.0 ], [ 27.0, 97.0, 50.0, 0.0, 0.0, 0.0 ], [ 50.0, 50.0, 141.0, -0.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 35.0, 0.0, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, 35.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 35.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.7, -1.5, -4.0, 0.0, 0.0, -0.0 ], [ -1.5, 12.7, -4.0, -0.0, 0.0, -0.0 ], [ -4.0, -4.0, 9.9, -0.0, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, 28.6, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 28.6, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, -0.0, 28.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr10P6Br2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -292.23474433, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23141.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23143", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23143" }, { "name": "ICSD", "value": "1027" }, { "name": "ICSD", "value": "41581" }, { "name": "ICSD", "value": "83117" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23143" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium copper dioxide dichloride", "Dicalcium dichlorodioxocuprate" ], "chemicalFormula": "Ca2Cu(ClO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.554337475315156, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.21139802487475, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4116095941457147, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010941773928567322, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2Cu1Cl2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.95165752, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23143.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23144", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23144" }, { "name": "ICSD", "value": "83680" }, { "name": "ICSD", "value": "162300" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23144" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dithallium octa-mue3-selenido-tetrachloro-octahedrohexarhenate(III)", "Dithallium octa-mue3-selenido-octahedro-hexarhenium\ttetrachloride" ], "chemicalFormula": "TlRe3(Se2Cl)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.372702679438276, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 517.9118718312096, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7259799235895003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007866064999992872, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5063000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tl2Re6Se8Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.8451672, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23144.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23145", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23145" }, { "name": "ICSD", "value": "98816" }, { "name": "ICSD", "value": "98817" }, { "name": "ICSD", "value": "98818" }, { "name": "ICSD", "value": "29443" }, { "name": "ICSD", "value": "98820" }, { "name": "ICSD", "value": "71432" }, { "name": "ICSD", "value": "402574" }, { "name": "ICSD", "value": "98819" }, { "name": "ICSD", "value": "417689" }, { "name": "ICSD", "value": "74537" }, { "name": "ICSD", "value": "166827" }, { "name": "ICSD", "value": "30263" }, { "name": "ICSD", "value": "162491" }, { "name": "ICSD", "value": "40129" }, { "name": "ICSD", "value": "68426" }, { "name": "ICSD", "value": "98811" }, { "name": "ICSD", "value": "41188" }, { "name": "ICSD", "value": "41189" }, { "name": "ICSD", "value": "41190" }, { "name": "ICSD", "value": "15336" }, { "name": "ICSD", "value": "98812" }, { "name": "ICSD", "value": "65004" }, { "name": "ICSD", "value": "98813" }, { "name": "ICSD", "value": "98814" }, { "name": "ICSD", "value": "98807" }, { "name": "ICSD", "value": "98808" }, { "name": "ICSD", "value": "98809" }, { "name": "ICSD", "value": "98810" }, { "name": "ICSD", "value": "83323" }, { "name": "ICSD", "value": "83324" }, { "name": "ICSD", "value": "83325" }, { "name": "ICSD", "value": "83326" }, { "name": "ICSD", "value": "98815" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23145" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octasodium tecto-hexalumohexasilicate dichloride", "Tetrasodium chloride trialumotrisilicate", "Octasodium tecto-umohexasilicate dichloride", "Octasodium hexakis(tecto-alumogallosilicate) dichloride", "Octasodium tecto-hexaalumohexasilicate dichloride", "Octasodium hexakis(alumosilicate) dichloride", "Hackmanite", "Tetrasodium chloride tecto-trialumotrisilicate", "Sodalite" ], "chemicalFormula": "Na4Al3Si3ClO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2269602953390457, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 722.6955184407516, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0991122242721745, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6948, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43n", "name": "Space Group" }, { "scalars": 218, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na8Al6Si6Cl2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -312.20753964, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23145.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23146", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23146" }, { "name": "ICSD", "value": "387" }, { "name": "ICSD", "value": "15052" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23146" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium zinc sulfate(VI) chloride", "Thallium zinc chloride sulfate" ], "chemicalFormula": "TlZnSClO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.433307418380454, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 601.2552925988753, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.863682801227812, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.357100000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Tl4Zn4S4Cl4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.79823775, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23146.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23147", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23147" }, { "name": "ICSD", "value": "71433" }, { "name": "ICSD", "value": "417676" }, { "name": "ICSD", "value": "68958" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23147" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodalite (bromide)", "Octasodium hexakis(tecto-alumosilicate) dibromide", "Octasodium tecto-hexaalumohexasilicate dibromide", "Sodalite" ], "chemicalFormula": "Na4Al3Si3BrO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.385695131056539, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 736.4895176541829, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.056137819130435, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.609800000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43n", "name": "Space Group" }, { "scalars": 218, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na8Al6Si6Br2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -310.98104461, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23147.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23149", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23149" }, { "name": "ICSD", "value": "41192" }, { "name": "ICSD", "value": "41191" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23149" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodalite, potassian", "Octapotassium tecto-hexaalumohexasilicate dichloride" ], "chemicalFormula": "K4Al3Si3ClO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2164885903889666, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 822.65479319815, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.125924878185217, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7411, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43n", "name": "Space Group" }, { "scalars": 218, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K8Al6Si6Cl2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -311.72926848, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23149.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2315", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2315" }, { "name": "ICSD", "value": "654368" }, { "name": "ICSD", "value": "18319" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2315" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium boron (1/15)", "Sodium boride (1/15)" ], "chemicalFormula": "NaB15", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4259159218477104, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 253.47679862213798, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.05067250562499925, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Na2B30", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -204.60301445, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2315.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23150", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23150" }, { "name": "ICSD", "value": "91453" }, { "name": "ICSD", "value": "410061" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23150" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "N-(sulfinylimine)chlorocarbonylsulfane" ], "chemicalFormula": "CS2NClO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6352512489990736, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 640.1453126634766, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8668152432164291, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2086646810766677, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7073, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pca2_1", "name": "Space Group" }, { "scalars": 29, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "C4S8N4Cl4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.57926543, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23150.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23151", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23151" }, { "name": "ICSD", "value": "55264" }, { "name": "ICSD", "value": "55265" }, { "name": "ICSD", "value": "55266" }, { "name": "ICSD", "value": "55267" }, { "name": "ICSD", "value": "55268" }, { "name": "ICSD", "value": "69958" }, { "name": "ICSD", "value": "69959" }, { "name": "ICSD", "value": "34665" }, { "name": "ICSD", "value": "55253" }, { "name": "ICSD", "value": "55254" }, { "name": "ICSD", "value": "55255" }, { "name": "ICSD", "value": "55256" }, { "name": "ICSD", "value": "55257" }, { "name": "ICSD", "value": "55258" }, { "name": "ICSD", "value": "55259" }, { "name": "ICSD", "value": "55260" }, { "name": "ICSD", "value": "55261" }, { "name": "ICSD", "value": "55262" }, { "name": "ICSD", "value": "55263" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23151" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octasodium bis(tecto-alumoberyllotetrasilicate) dichloride", "Octasodium tecto-diberyllodialumooctasilicate dichloride", "Tugtupite", "Octasodium dialumodiberyllooctasilicate dichloride" ], "chemicalFormula": "Na4BeAlSi4ClO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.274217750830924, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 341.52467025731505, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.02177005514174, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6318, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Na4Be1Al1Si4Cl1O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.98387263, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23151.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23152", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23152" }, { "name": "ICSD", "value": "64704" }, { "name": "ICSD", "value": "64705" }, { "name": "ICSD", "value": "53797" }, { "name": "ICSD", "value": "246663" }, { "name": "ICSD", "value": "616519" }, { "name": "ICSD", "value": "616526" }, { "name": "ICSD", "value": "616527" }, { "name": "ICSD", "value": "64703" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23152" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Bismuth" ], "chemicalFormula": "Bi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.482205771580789, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.19395851252368, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.55e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 68.0, 24.0, 19.0, -6.0, 0.0, 0.0 ], [ 24.0, 68.0, 19.0, 6.0, 0.0, 0.0 ], [ 19.0, 19.0, 30.0, 0.0, 0.0, 0.0 ], [ -6.0, 6.0, 0.0, 10.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.0, -6.0 ], [ 0.0, 0.0, 0.0, 0.0, -6.0, 22.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 21.8, -6.6, -10.0, 18.6, 0.0, 0.0 ], [ -6.6, 21.8, -10.0, -18.6, 0.0, 0.0 ], [ -10.0, -10.0, 47.0, 0.0, -0.0, -0.0 ], [ 18.6, -18.6, 0.0, 127.8, -0.0, -0.0 ], [ 0.0, 0.0, -0.0, -0.0, 127.8, 37.2 ], [ 0.0, 0.0, -0.0, -0.0, 37.2, 56.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Bi2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.76532924, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23152.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23153", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23153" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23153" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "chemicalFormula": "I", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.074684347290903, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 206.8673730017715, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.03, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.0, -1.0, 0.0, 0.0, 0.0, 0.0 ], [ -1.0, 29.0, 14.0, 0.0, 0.0, 0.0 ], [ 0.0, 14.0, 15.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 574.9, 25.3, -28.5, 0.0, 0.0, 0.0 ], [ 25.3, 66.7, -65.1, 0.0, 0.0, 0.0 ], [ -28.5, -65.1, 131.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 52.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1829.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 2238.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 31.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "I4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.07623696, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23153.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23154", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23154" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23154" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "chemicalFormula": "Br", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3726136081475544, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 157.36602808343878, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3877, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1.0, -2.0, -0.0, 0.0, 0.0, 0.0 ], [ -2.0, 31.0, 13.0, 0.0, 0.0, 0.0 ], [ -0.0, 13.0, 15.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1393.3, 111.2, -98.5, -0.0, -0.0, -0.0 ], [ 111.2, 62.2, -55.8, 0.0, 0.0, 0.0 ], [ -98.5, -55.8, 117.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 62.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20362.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 2997.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 148.53, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Br4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.51605912, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23154.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23155", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23155" }, { "name": "ICSD", "value": "24788" }, { "name": "ICSD", "value": "53814" }, { "name": "ICSD", "value": "29279" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23155" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Argon" ], "chemicalFormula": "Ar", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4783882252556386, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 44.869952075435066, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 8.567400000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0002275, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1.0, 1.0, 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 1.0, 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 1.0, 1.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2022.7, -811.7, -811.7, 0.0, 0.0, 0.0 ], [ -811.7, 2022.7, -811.7, 0.0, 0.0, 0.0 ], [ -811.7, -811.7, 2022.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 2430.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 2430.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 2430.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.91, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ar1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0687921, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23155.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23156", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23156" }, { "name": "ICSD", "value": "43426" }, { "name": "ICSD", "value": "44396" }, { "name": "ICSD", "value": "44394" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23156" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Helium - beta", "Helium", "Helium - alpha" ], "chemicalFormula": "He", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.461975337118463, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 28.774161182410076, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002468739999999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002468739999999997, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 17.7667, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "scalars": "He2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -0.04598946, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23156.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23157", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23157" }, { "name": "ICSD", "value": "409752" }, { "name": "ICSD", "value": "653719" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23157" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth", "Bismuth - II" ], "chemicalFormula": "Bi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.198725218791735, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 68.05165949304018, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.051374054999999696, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.051374054999999696, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -9.05e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "scalars": "Bi2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.66258113, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23157.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23158", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23158" }, { "name": "ICSD", "value": "43425" }, { "name": "ICSD", "value": "44395" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23158" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Helium - gamma", "Helium - alpha" ], "chemicalFormula": "He", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.42102419810993746, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 15.786447515629305, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 17.6476, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0001178, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 1.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 1.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1601.9, -503.0, -503.0, 0.0, -0.0, -0.0 ], [ -503.0, 1601.9, -503.0, -0.0, 0.0, -0.0 ], [ -503.0, -503.0, 1601.9, -0.0, -0.0, 0.0 ], [ 0.0, -0.0, -0.0, 1691.9, -0.0, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, 1691.9, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 1691.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.07, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "He1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -0.02546347, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23158.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23159", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23159" }, { "name": "ICSD", "value": "58858" }, { "name": "ICSD", "value": "617156" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23159" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth strontium (3/1)" ], "chemicalFormula": "SrBi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.068004088119379, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 130.85092072146895, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4499299725000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.1e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr1Bi3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.13167052, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23159.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2316", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2316" }, { "name": "ICSD", "value": "653355" }, { "name": "ICSD", "value": "106203" }, { "name": "ICSD", "value": "653366" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2316" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium zinc (1/1)" ], "chemicalFormula": "TmZn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.889369927774542, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 43.77543338153066, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3458346725000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm1Zn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.44379817, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2316.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23160", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23160" }, { "name": "ICSD", "value": "9312" }, { "name": "ICSD", "value": "32601" }, { "name": "ICSD", "value": "26674" }, { "name": "ICSD", "value": "72424" }, { "name": "ICSD", "value": "72425" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23160" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium bromide - beta", "Thorium bromide", "Thorium bromide - LT" ], "chemicalFormula": "ThBr4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.444810367321488, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 336.4829905024979, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7419223809999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008159109000000164, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9258, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.27e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th2Br8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.27519993, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23160.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23161", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23161" }, { "name": "ICSD", "value": "31720" }, { "name": "ICSD", "value": "75482" }, { "name": "ICSD", "value": "38205" }, { "name": "ICSD", "value": "9311" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23161" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium(IV) chloride" ], "chemicalFormula": "NpCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.6827583885831885, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 268.65877653455937, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0533331173579996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np2Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.44788002, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23161.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23162", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23162" }, { "name": "ICSD", "value": "20144" }, { "name": "ICSD", "value": "30052" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23162" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Zirconium(II) chloride" ], "chemicalFormula": "ZrCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8559734118464712, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.81976961630806, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0397949155066666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8481000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 1.0, 0.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.00181, 0.118515 ], [ 0.118515, -0.118515, 0.0, -0.00181, 0.0, 0.0 ], [ -0.00126, -0.00126, -0.00712, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.118515, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Zr1Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.17601633, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23162.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23163", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23163" }, { "name": "ICSD", "value": "150970" }, { "name": "ICSD", "value": "58771" }, { "name": "ICSD", "value": "55070" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23163" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium bismuth (1/2)", "Cesium bismuthide (1/2)" ], "chemicalFormula": "CsBi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.6750976375146625, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.3643556726265, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2956052249999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cs2Bi4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.01551967, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23163.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23164", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23164" }, { "name": "ICSD", "value": "171571" }, { "name": "ICSD", "value": "60205" }, { "name": "ICSD", "value": "617093" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23164" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth selenide (2/3)", "Bismuth selenide - phase II", "Guanajuatite", "Bismuth selenide" ], "chemicalFormula": "Bi2Se3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.176336140014397, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 606.0968239186161, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3646548606562504, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025860382499999446, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9558, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1854999999999999e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Bi8Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.22840711, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23164.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23165", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23165" }, { "name": "ICSD", "value": "413424" }, { "name": "ICSD", "value": "23127" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23165" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Platinum(III) bromide", "Platinum bromide (1/3)" ], "chemicalFormula": "PtBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.014768682653793, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1440.4457802887187, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26152451520833314, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9518000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pt12Br36", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -143.85582757, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23165.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23166", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23166" }, { "name": "ICSD", "value": "31580" }, { "name": "ICSD", "value": "38197" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23166" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium(III) bromide - alpha", "Neptunium(III) bromide" ], "chemicalFormula": "NpBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.457684437678687, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 245.16491561247744, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3351571921874994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024702742500001484, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006800000000000139, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.33908725, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23166.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23167", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23167" }, { "name": "ICSD", "value": "53852" }, { "name": "ICSD", "value": "29107" }, { "name": "ICSD", "value": "61524" }, { "name": "ICSD", "value": "181755" }, { "name": "ICSD", "value": "44935" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23167" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium chloride" ], "chemicalFormula": "TlCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.70963298194681, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 59.35607981691381, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2654916166300003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04701018000000001, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1809, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tl1Cl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.15154253, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23167.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23169", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23169" }, { "name": "ICSD", "value": "72801" }, { "name": "ICSD", "value": "72802" }, { "name": "ICSD", "value": "62231" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23169" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium bromide (2/5)", "Dipraseodymium pentabromide" ], "chemicalFormula": "Pr2Br5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.609064314269736, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 490.9385969722442, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.855405447857143, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2824, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14291089285714284, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr4Br10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.37947175, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23169.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2317", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2317" }, { "name": "ICSD", "value": "641536" }, { "name": "ICSD", "value": "641539" }, { "name": "ICSD", "value": "641540" }, { "name": "ICSD", "value": "641542" }, { "name": "ICSD", "value": "641543" }, { "name": "ICSD", "value": "155913" }, { "name": "ICSD", "value": "159117" }, { "name": "ICSD", "value": "602015" }, { "name": "ICSD", "value": "155045" }, { "name": "ICSD", "value": "182513" }, { "name": "ICSD", "value": "104750" }, { "name": "ICSD", "value": "200240" }, { "name": "ICSD", "value": "641545" }, { "name": "ICSD", "value": "161600" }, { "name": "ICSD", "value": "657601" }, { "name": "ICSD", "value": "603845" }, { "name": "ICSD", "value": "181705" }, { "name": "ICSD", "value": "162124" }, { "name": "ICSD", "value": "641549" }, { "name": "ICSD", "value": "641488" }, { "name": "ICSD", "value": "641507" }, { "name": "ICSD", "value": "600409" }, { "name": "ICSD", "value": "181725" }, { "name": "ICSD", "value": "104675" }, { "name": "ICSD", "value": "104676" }, { "name": "ICSD", "value": "54245" }, { "name": "ICSD", "value": "658150" }, { "name": "ICSD", "value": "641513" }, { "name": "ICSD", "value": "641518" }, { "name": "ICSD", "value": "641519" }, { "name": "ICSD", "value": "641520" }, { "name": "ICSD", "value": "641521" }, { "name": "ICSD", "value": "641522" }, { "name": "ICSD", "value": "641523" }, { "name": "ICSD", "value": "641524" }, { "name": "ICSD", "value": "641526" }, { "name": "ICSD", "value": "601976" }, { "name": "ICSD", "value": "641529" }, { "name": "ICSD", "value": "641532" }, { "name": "ICSD", "value": "641533" }, { "name": "ICSD", "value": "641535" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2317" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum nickel (1/5)" ], "chemicalFormula": "LaNi5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.403053487323445, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 85.44171661968016, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.28580202958333345, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23111605000000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La1Ni5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.52626539, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2317.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23170", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23170" }, { "name": "ICSD", "value": "63651" }, { "name": "ICSD", "value": "63652" }, { "name": "ICSD", "value": "182669" }, { "name": "ICSD", "value": "182670" }, { "name": "ICSD", "value": "78383" }, { "name": "ICSD", "value": "78384" }, { "name": "ICSD", "value": "78385" }, { "name": "ICSD", "value": "78386" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23170" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diiodine tetraoxide", "Iodine(III) iodine(V) oxide", "Iodine oxide (2/4)" ], "chemicalFormula": "IO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.9751685353875175, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 424.29125788579006, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7094983508333327, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010598547666667457, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4524999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "I8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.91224104, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23170.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23171", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23171" }, { "name": "ICSD", "value": "616968" }, { "name": "ICSD", "value": "616976" }, { "name": "ICSD", "value": "58844" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23171" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth praseodymium (1/1)" ], "chemicalFormula": "PrBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.212412987491302, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.74689569347593, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9594617149999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.045e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr1Bi1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.57999997, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23171.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23173", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23173" }, { "name": "ICSD", "value": "22242" }, { "name": "ICSD", "value": "412988" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23173" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Mercury iodide" ], "chemicalFormula": "HgI2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.1698704179109845, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 291.90175557090174, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2937704599999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021952886041666675, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3184, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.06363, 0.0 ], [ 0.0, 0.0, 0.0, -0.05477, 0.0, 0.0 ], [ -0.0028, 0.01147, -0.08206, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08206, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Hg2I4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.44624062, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23173.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23174", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23174" }, { "name": "ICSD", "value": "14209" }, { "name": "ICSD", "value": "62222" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23174" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhenium trichloride", "Trirhenium(III) chloride" ], "chemicalFormula": "ReCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.277347540371435, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 681.4745241661126, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1166990386949998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9624999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Re6Cl18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -124.0308474, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23174.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23175", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23175" }, { "name": "ICSD", "value": "616860" }, { "name": "ICSD", "value": "616855" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23175" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium bismuthide (4/3)" ], "chemicalFormula": "Nd4Bi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.753215517392446, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 456.7779874670582, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8331766635714283, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2142857142857142e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd8Bi6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.09454801, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23175.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23176", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23176" }, { "name": "ICSD", "value": "250363" }, { "name": "ICSD", "value": "26589" }, { "name": "ICSD", "value": "412111" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23176" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Antimony(V) chloride - HT", "Antimony(V) chloride" ], "chemicalFormula": "SbCl5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1188074019182657, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 468.7001285746683, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1405374777166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8233000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5949999999999998e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.0, 1.0, 0.0, 0.0, 0.0, -0.0 ], [ 1.0, 2.0, 0.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 2.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, -0.0, 0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 615.4, -178.9, -19.1, 0.0, 0.0, 0.0 ], [ -178.9, 615.4, -19.1, 0.0, 0.0, 0.0 ], [ -19.1, -19.1, 420.1, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5035.2, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 5035.2, -0.0 ], [ 0.0, -0.0, 0.0, 0.0, -0.0, 1588.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.83, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sb2Cl10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.47361866, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23176.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23177", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23177" }, { "name": "ICSD", "value": "23721" }, { "name": "ICSD", "value": "157980" }, { "name": "ICSD", "value": "31174" }, { "name": "ICSD", "value": "36196" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23177" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Mercury(I) bromide", "Dimercury(I) bromide", "Kuzminite" ], "chemicalFormula": "HgBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.678629142272419, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 139.4810803788678, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4273906074999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2557, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.0, 5.0, 10.0, 0.0, 0.0, 0.0 ], [ 5.0, 10.0, 10.0, 0.0, 0.0, 0.0 ], [ 10.0, 10.0, 70.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 3.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 3.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 151.7, -72.4, -11.0, 0.0, 0.0, 0.0 ], [ -72.4, 151.7, -11.0, 0.0, 0.0, 0.0 ], [ -11.0, -11.0, 17.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 287.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 287.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 173.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 4.99, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hg2Br2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.57497289, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23177.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23178", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23178" }, { "name": "ICSD", "value": "2364" }, { "name": "ICSD", "value": "2365" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23178" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tungsten chloride - beta" ], "chemicalFormula": "WCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.887144858224174, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 684.2399939422663, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3615796227942856, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7484, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.523809523809524e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "W3Cl18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.03981243, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23178.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23179", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23179" }, { "name": "ICSD", "value": "391336" }, { "name": "ICSD", "value": "180771" }, { "name": "ICSD", "value": "58821" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23179" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel bismuthide (1/3)", "Bismuth nickel (3/1)", "Tribismuth nickel" ], "chemicalFormula": "NiBi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.64417860938623, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 427.8481151679647, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.025119060625000245, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.29375e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ni4Bi12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.10242517, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23179.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2318", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2318" }, { "name": "ICSD", "value": "163747" }, { "name": "ICSD", "value": "43670" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2318" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium carbide (2/1)", "Niobium(II) carbide - HT" ], "chemicalFormula": "Nb2C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.645161070539085, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 42.96751262478288, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4409136729166659, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01699159166666675, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 402.0, 141.0, 117.0, -44.0, -0.0, 0.0 ], [ 141.0, 402.0, 117.0, 44.0, 0.0, 0.0 ], [ 117.0, 117.0, 418.0, -0.0, -0.0, 0.0 ], [ -44.0, 44.0, -0.0, 58.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 58.0, -44.0 ], [ 0.0, 0.0, 0.0, 0.0, -44.0, 130.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.6, -1.5, -0.6, 3.9, -0.0, -0.0 ], [ -1.5, 3.6, -0.6, -3.9, -0.0, -0.0 ], [ -0.6, -0.6, 2.7, -0.0, 0.0, 0.0 ], [ 3.9, -3.9, -0.0, 23.2, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 23.2, 7.8 ], [ -0.0, -0.0, 0.0, -0.0, 7.8, 10.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 219.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 219.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 219.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.78, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb2C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.78025834, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2318.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23180", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23180" }, { "name": "ICSD", "value": "58792" }, { "name": "ICSD", "value": "616712" }, { "name": "ICSD", "value": "1244" }, { "name": "ICSD", "value": "1245" }, { "name": "ICSD", "value": "1246" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23180" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium bismuthide (5/3)", "Bismuth indium (3/5)" ], "chemicalFormula": "In5Bi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.341466444055428, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 478.17948230352744, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029817848124999546, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.030396232499999787, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.078125e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In10Bi6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.03452905, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23180.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23181", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23181" }, { "name": "ICSD", "value": "159330" }, { "name": "ICSD", "value": "26031" }, { "name": "ICSD", "value": "37050" }, { "name": "ICSD", "value": "15101" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23181" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium iodide" ], "chemicalFormula": "SrI2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.352103837539866, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1042.1737436232856, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6998980179166665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014642054583333675, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8415, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr8I16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.57415443, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23181.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23182", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23182" }, { "name": "ICSD", "value": "411075" }, { "name": "ICSD", "value": "36146" }, { "name": "ICSD", "value": "51571" }, { "name": "ICSD", "value": "31093" }, { "name": "ICSD", "value": "415735" }, { "name": "ICSD", "value": "38140" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23182" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinn(IV) iodide", "Tin(IV) iodide" ], "chemicalFormula": "SnI4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.491033059166216, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2383.344538812971, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3754134437499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0284, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0949999999999995e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sn8I32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.70295687, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23182.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23183", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23183" }, { "name": "ICSD", "value": "31577" }, { "name": "ICSD", "value": "23147" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23183" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Neodymium chloride" ], "chemicalFormula": "NdCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9729566397679634, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 209.48263566542465, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.733562943695, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.299799999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 48.0, 17.0, 32.0, 0.0, 0.0, 0.0 ], [ 17.0, 48.0, 32.0, 0.0, 0.0, 0.0 ], [ 32.0, 32.0, 68.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 26.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 31.0, -2.0, -13.7, 0.0, 0.0, -0.0 ], [ -2.0, 31.0, -13.7, 0.0, 0.0, -0.0 ], [ -13.7, -13.7, 27.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 38.4, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 38.4, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 65.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.81, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nd2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.92513116, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23183.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23184", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23184" }, { "name": "ICSD", "value": "27869" }, { "name": "ICSD", "value": "24526" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23184" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Boron chloride" ], "chemicalFormula": "BCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.3986718712062896, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 278.21442524009075, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4166441641116672, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7135, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.575e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.0, 1.0, 1.0, -0.0, -0.0, 0.0 ], [ 1.0, 2.0, 1.0, -0.0, -0.0, 0.0 ], [ 1.0, 1.0, 2.0, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 483.2, -93.8, -147.7, 0.0, 0.0, -0.0 ], [ -93.8, 483.2, -147.7, 0.0, 0.0, -0.0 ], [ -147.7, -147.7, 756.9, -0.0, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, 4838.7, -0.0, 0.0 ], [ 0.0, -0.0, -0.0, -0.0, 4838.7, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, -0.0, 1153.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.61, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "B2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.21331236, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23184.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23185", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23185" }, { "name": "ICSD", "value": "26626" }, { "name": "ICSD", "value": "27467" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23185" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Xenon tetrafluoride" ], "chemicalFormula": "XeF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.694139282992749, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 186.35328123188822, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8762198709519998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8225, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Xe2F8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.19810148, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23185.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23186", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23186" }, { "name": "ICSD", "value": "36424" }, { "name": "ICSD", "value": "36021" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23186" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium chloride (7/12)" ], "chemicalFormula": "Sc7Cl12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7025545149465233, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 454.7587554045072, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.145961691006316, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04744831909774394, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3414704315789474, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sc7Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.13292813, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23186.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23187", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23187" }, { "name": "ICSD", "value": "616755" }, { "name": "ICSD", "value": "602181" }, { "name": "ICSD", "value": "616759" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23187" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum bismuthide (4/3)" ], "chemicalFormula": "La4Bi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.123887948049672, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 483.43651055627043, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9235550828571435, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2371428571428572e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La8Bi6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.63193698, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23187.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23188", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23188" }, { "name": "ICSD", "value": "1248" }, { "name": "ICSD", "value": "1249" }, { "name": "ICSD", "value": "1250" }, { "name": "ICSD", "value": "616700" }, { "name": "ICSD", "value": "1247" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23188" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth indium (1/2)" ], "chemicalFormula": "In2Bi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.16151562937399, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 178.48145777422718, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0006169433333334714, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8116666666666668e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In4Bi2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.65528166, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23188.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23189", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23189" }, { "name": "ICSD", "value": "28328" }, { "name": "ICSD", "value": "173375" }, { "name": "ICSD", "value": "411463" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23189" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Boron triiodide", "Boron iodide" ], "chemicalFormula": "BI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.101461171390606, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 419.2485318364033, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.06390931666666688, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6816, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000900175, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.0, 2.0, 1.0, -0.0, 0.0, 0.0 ], [ 2.0, 5.0, 1.0, -0.0, 0.0, 0.0 ], [ 1.0, 1.0, 1.0, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 283.2, -100.1, -183.5, -0.0, 0.0, -0.0 ], [ -100.1, 283.2, -183.5, -0.0, 0.0, -0.0 ], [ -183.5, -183.5, 1663.1, 0.0, -0.0, 0.0 ], [ -0.0, -0.0, 0.0, 6859.9, -0.0, -0.0 ], [ 0.0, 0.0, -0.0, -0.0, 6859.9, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, -0.0, 766.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 10.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "B2I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.98268316, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23189.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2319", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2319" }, { "name": "ICSD", "value": "993" }, { "name": "ICSD", "value": "42740" }, { "name": "ICSD", "value": "42609" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2319" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Osmium(VI) phosphide", "Osmium phosphide (1/2)" ], "chemicalFormula": "P2Os", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.334691308939163, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 89.71921614642024, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5282610070634917, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8149000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 414.0, 129.0, 131.0, 0.0, 0.0, 0.0 ], [ 129.0, 538.0, 48.0, 0.0, 0.0, 0.0 ], [ 131.0, 48.0, 346.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 106.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 198.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 180.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.9, -0.6, -1.0, 0.0, 0.0, 0.0 ], [ -0.6, 2.0, -0.0, 0.0, 0.0, 0.0 ], [ -1.0, -0.0, 3.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 209.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 157.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 206.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 150.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 213.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 163.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.44, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "P4Os2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.22514018, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2319.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23192", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23192" }, { "name": "ICSD", "value": "22241" }, { "name": "ICSD", "value": "68262" }, { "name": "ICSD", "value": "22401" }, { "name": "ICSD", "value": "150345" }, { "name": "ICSD", "value": "181575" }, { "name": "ICSD", "value": "241170" }, { "name": "ICSD", "value": "241171" }, { "name": "ICSD", "value": "241172" }, { "name": "ICSD", "value": "241173" }, { "name": "ICSD", "value": "241174" }, { "name": "ICSD", "value": "241175" }, { "name": "ICSD", "value": "36312" }, { "name": "ICSD", "value": "67069" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23192" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dimercury tetraiodide", "Mercury iodide - red phase", "Mercury iodide", "Mercury diiodide", "Mercury iodide - beta", "Mercury iodide - red", "Coccinite" ], "chemicalFormula": "HgI2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.324168940708559, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 283.44221753065784, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3154334866666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00028985937500003445, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3282999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0001555, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/nmc", "name": "Space Group" }, { "scalars": 137, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 21.0, -3.0, 1.0, 0.0, 0.0, 0.0 ], [ -3.0, 21.0, 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 1.0, 6.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 49.9, 8.0, -6.9, 0.0, 0.0, 0.0 ], [ 8.0, 49.9, -6.9, 0.0, 0.0, 0.0 ], [ -6.9, -6.9, 164.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 680.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 680.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 889.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 5.91, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hg2I4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.57621878, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23192.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23193", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23193" }, { "name": "ICSD", "value": "240512" }, { "name": "ICSD", "value": "240513" }, { "name": "ICSD", "value": "240515" }, { "name": "ICSD", "value": "240516" }, { "name": "ICSD", "value": "240518" }, { "name": "ICSD", "value": "240519" }, { "name": "ICSD", "value": "240520" }, { "name": "ICSD", "value": "240521" }, { "name": "ICSD", "value": "240522" }, { "name": "ICSD", "value": "240523" }, { "name": "ICSD", "value": "22156" }, { "name": "ICSD", "value": "240525" }, { "name": "ICSD", "value": "240526" }, { "name": "ICSD", "value": "240527" }, { "name": "ICSD", "value": "240528" }, { "name": "ICSD", "value": "240529" }, { "name": "ICSD", "value": "240530" }, { "name": "ICSD", "value": "28938" }, { "name": "ICSD", "value": "53825" }, { "name": "ICSD", "value": "240524" }, { "name": "ICSD", "value": "53841" }, { "name": "ICSD", "value": "44281" }, { "name": "ICSD", "value": "165593" }, { "name": "ICSD", "value": "18014" }, { "name": "ICSD", "value": "154214" }, { "name": "ICSD", "value": "52242" }, { "name": "ICSD", "value": "162799" }, { "name": "ICSD", "value": "240502" }, { "name": "ICSD", "value": "240503" }, { "name": "ICSD", "value": "240504" }, { "name": "ICSD", "value": "240505" }, { "name": "ICSD", "value": "240506" }, { "name": "ICSD", "value": "240507" }, { "name": "ICSD", "value": "240508" }, { "name": "ICSD", "value": "240509" }, { "name": "ICSD", "value": "240510" }, { "name": "ICSD", "value": "240511" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23193" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sylvine", "Potassium chloride" ], "chemicalFormula": "KCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8931437319734883, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 65.39140857102177, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.25435982663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.027, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 36.0, 6.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 36.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 6.0, 36.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 29.5, -4.2, -4.2, 0.0, 0.0, 0.0 ], [ -4.2, 29.5, -4.2, 0.0, 0.0, 0.0 ], [ -4.2, -4.2, 29.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 149.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 149.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 149.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K1Cl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.86146221, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23193.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23194", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23194" }, { "name": "ICSD", "value": "202452" }, { "name": "ICSD", "value": "72191" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23194" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum(II) iodide" ], "chemicalFormula": "LaI2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.554963627068407, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 117.3936692339248, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4338328824999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0009605999999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La1I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.26538939, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23194.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23195", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23195" }, { "name": "ICSD", "value": "62979" }, { "name": "ICSD", "value": "168812" }, { "name": "ICSD", "value": "417638" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23195" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Bismuth oxide - beta", "Dibismuth trioxide - beta, defective fluorite structure" ], "chemicalFormula": "Bi2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.287990491921956, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 373.4285437920722, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6371655287500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022702459499999605, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6582000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.0800000000000005e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-42_1c", "name": "Space Group" }, { "scalars": 114, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 57.0, 2.0, 2.0, 0.0, 0.0, 0.0 ], [ 2.0, 49.0, 11.0, 0.0, 0.0, 0.0 ], [ 2.0, 11.0, 49.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 28.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 23.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 23.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 17.7, -0.7, -0.7, 0.0, 0.0, 0.0 ], [ -0.7, 21.4, -4.8, 0.0, 0.0, 0.0 ], [ -0.7, -4.8, 21.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 36.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 43.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 43.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Bi8O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.60348256, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23195.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23196", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23196" }, { "name": "ICSD", "value": "617236" }, { "name": "ICSD", "value": "58868" }, { "name": "ICSD", "value": "617239" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23196" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth uranium (4/3)", "Uranium bismuthide (3/4)" ], "chemicalFormula": "U3Bi4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.417194781872453, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 414.5620979702612, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08967827142857081, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08967827142857221, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9622248285714285, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U6Bi8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -97.57185093, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23196.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23197", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23197" }, { "name": "ICSD", "value": "61520" }, { "name": "ICSD", "value": "53854" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23197" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium iodide - red form", "Thallium iodide" ], "chemicalFormula": "TlI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.979307097737722, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 78.82103888430576, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6297732850000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05175345499999828, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8128000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tl1I1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.14531413, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23197.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23199", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23199" }, { "name": "ICSD", "value": "26160" }, { "name": "ICSD", "value": "15705" }, { "name": "ICSD", "value": "16915" }, { "name": "ICSD", "value": "79891" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23199" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium chloride - HP", "Barium chloride", "Barium chloride - II" ], "chemicalFormula": "BaCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.741065015148416, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 369.71183311325075, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9287390105066664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02402086833333339, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.1132, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5333333333333335e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba4Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.88286754, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23199.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-232", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-232" }, { "name": "ICSD", "value": "630152" }, { "name": "ICSD", "value": "630145" }, { "name": "ICSD", "value": "103360" }, { "name": "ICSD", "value": "103359" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-232" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium rhodium (1/1)" ], "chemicalFormula": "DyRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.919239903990187, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 40.361432340763564, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8955770200000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1Rh1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.73957614, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-232.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23201", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23201" }, { "name": "ICSD", "value": "58634" }, { "name": "ICSD", "value": "615782" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23201" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium bismuth (1/3)" ], "chemicalFormula": "BaBi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.146789536766837, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 138.7478182460954, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46800287250000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008612690000000978, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba1Bi3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.44680325, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23201.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23202", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23202" }, { "name": "ICSD", "value": "38129" }, { "name": "ICSD", "value": "55179" }, { "name": "ICSD", "value": "55180" }, { "name": "ICSD", "value": "55181" }, { "name": "ICSD", "value": "55182" }, { "name": "ICSD", "value": "55183" }, { "name": "ICSD", "value": "55184" }, { "name": "ICSD", "value": "55185" }, { "name": "ICSD", "value": "55186" }, { "name": "ICSD", "value": "65464" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23202" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium(I) iodide" ], "chemicalFormula": "InI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.133000108985837, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 156.3956988088045, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4836383150000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3414000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 19.0, 5.0, 12.0, 0.0, 0.0, 0.0 ], [ 5.0, 24.0, 5.0, 0.0, 0.0, 0.0 ], [ 12.0, 5.0, 21.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 80.3, -5.3, -44.7, 0.0, 0.0, 0.0 ], [ -5.3, 45.4, -8.9, 0.0, 0.0, 0.0 ], [ -44.7, -8.9, 76.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 202.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 65.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 189.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In2I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.41579712, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23202.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23204", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23204" }, { "name": "ICSD", "value": "151400" }, { "name": "ICSD", "value": "39764" }, { "name": "ICSD", "value": "27500" }, { "name": "ICSD", "value": "63329" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23204" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron(III) chloride - I", "Molysite 3R", "Molysite", "Iron(III) chloride" ], "chemicalFormula": "FeCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.757377262831901, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 195.36394875850854, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.054445118695, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0955035466666665, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2499999875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.88072511, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23204.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23205", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23205" }, { "name": "ICSD", "value": "281551" }, { "name": "ICSD", "value": "52279" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23205" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium iodide - 2H", "Magnesium iodide" ], "chemicalFormula": "MgI2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8925062785422706, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 118.64310261706459, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0663023283333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6162000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0006610666666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 40.0, 14.0, 3.0, 0.0, 0.0, 0.0 ], [ 14.0, 40.0, 3.0, -0.0, -0.0, 0.0 ], [ 3.0, 3.0, 2.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 13.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 29.7, -8.2, -31.7, -12.9, 0.0, -0.0 ], [ -8.2, 29.7, -31.7, 12.9, 0.0, -0.0 ], [ -31.7, -31.7, 647.2, -0.0, 0.0, 0.0 ], [ -12.9, 12.9, -0.0, 3057.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 3057.8, -25.8 ], [ -0.0, -0.0, 0.0, 0.0, -25.8, 75.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 52.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg1I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.8306205, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23205.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23206", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23206" }, { "name": "ICSD", "value": "107520" }, { "name": "ICSD", "value": "54976" }, { "name": "ICSD", "value": "150755" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23206" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palladium bismuth (1/1)", "Palladium bismuthide (1/1) - r", "Palladium bismuthide (1/1)" ], "chemicalFormula": "BiPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.932340188254859, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 351.13624428139354, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3167247581249999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010106301875000057, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.125e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Bi8Pd8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.51081189, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23206.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23207", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23207" }, { "name": "ICSD", "value": "67664" }, { "name": "ICSD", "value": "67665" }, { "name": "ICSD", "value": "67666" }, { "name": "ICSD", "value": "180778" }, { "name": "ICSD", "value": "67663" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23207" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chlorine dioxide", "Chlorine(IV) oxide", "Chlorine oxide (1/2)" ], "chemicalFormula": "ClO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0401714753242786, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 439.20362791546154, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5623416752533336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.964, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cl8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.25881472, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23207.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23208", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23208" }, { "name": "ICSD", "value": "27857" }, { "name": "ICSD", "value": "31570" }, { "name": "ICSD", "value": "2353" }, { "name": "ICSD", "value": "202333" }, { "name": "ICSD", "value": "30729" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23208" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Uranium(III) trichloride", "Uranium(III) chloride" ], "chemicalFormula": "UCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.491561878374686, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 208.27208766555827, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1104108261950003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7500001375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 33.0, 12.0, 25.0, -0.0, -0.0, 0.0 ], [ 12.0, 33.0, 25.0, -0.0, -0.0, 0.0 ], [ 25.0, 25.0, 60.0, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 23.0, 0.0, -0.0 ], [ -0.0, 0.0, 0.0, 0.0, 23.0, -0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 11.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 43.7, -2.6, -17.1, 0.0, 0.0, -0.0 ], [ -2.6, 43.7, -17.1, 0.0, 0.0, -0.0 ], [ -17.1, -17.1, 31.0, -0.0, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, 43.0, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 43.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, -0.0, 92.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "U2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.99506906, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23208.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23209", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23209" }, { "name": "ICSD", "value": "31172" }, { "name": "ICSD", "value": "18011" }, { "name": "ICSD", "value": "28964" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23209" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Strontium chloride" ], "chemicalFormula": "SrCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.00853504950705, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 87.49726649638927, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.883579222173333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2286, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 66.0, 18.0, 18.0, 0.0, 0.0, 0.0 ], [ 18.0, 66.0, 18.0, 0.0, 0.0, 0.0 ], [ 18.0, 18.0, 66.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.1, -3.6, -3.6, 0.0, 0.0, 0.0 ], [ -3.6, 17.1, -3.6, 0.0, 0.0, 0.0 ], [ -3.6, -3.6, 17.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 117.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 117.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 117.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.43, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr1Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.84239639, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23209.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2321", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2321" }, { "name": "ICSD", "value": "56035" }, { "name": "ICSD", "value": "56036" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2321" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium germanide (3/5)" ], "chemicalFormula": "Tb3Ge5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.9718303172901415, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 349.93542717727587, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7235614568749993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fdd2", "name": "Space Group" }, { "scalars": 43, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb6Ge10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.56427554, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2321.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23210", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23210" }, { "name": "ICSD", "value": "56147" }, { "name": "ICSD", "value": "26157" }, { "name": "ICSD", "value": "86439" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23210" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium chloride", "Chloromagnesite" ], "chemicalFormula": "MgCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0551405690872064, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 76.92980888287951, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2545789371733336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.6168, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.333333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 58.0, 15.0, 2.0, 0.0, 0.0, 0.0 ], [ 15.0, 58.0, 2.0, -0.0, -0.0, 0.0 ], [ 2.0, 2.0, 2.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 21.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 18.7, -4.7, -10.8, -9.3, 0.0, -0.0 ], [ -4.7, 18.7, -10.8, 9.3, 0.0, -0.0 ], [ -10.8, -10.8, 507.0, 0.0, 0.0, 0.0 ], [ -9.3, 9.3, 0.0, 3693.7, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 3693.7, -18.5 ], [ -0.0, -0.0, 0.0, 0.0, -18.5, 46.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg1Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.8650338, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23210.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23211", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23211" }, { "name": "ICSD", "value": "65080" }, { "name": "ICSD", "value": "62251" }, { "name": "ICSD", "value": "62252" }, { "name": "ICSD", "value": "62253" }, { "name": "ICSD", "value": "62254" }, { "name": "ICSD", "value": "62255" }, { "name": "ICSD", "value": "62256" }, { "name": "ICSD", "value": "62257" }, { "name": "ICSD", "value": "62258" }, { "name": "ICSD", "value": "65079" }, { "name": "ICSD", "value": "31576" }, { "name": "ICSD", "value": "202925" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23211" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Praseodymium chloride", "Praseodymium trichloride" ], "chemicalFormula": "PrCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.854030104143823, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 213.07352827826392, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.744019114945, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3439, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 47.0, 18.0, 31.0, 0.0, 0.0, 0.0 ], [ 18.0, 47.0, 31.0, 0.0, 0.0, 0.0 ], [ 31.0, 31.0, 67.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 25.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 25.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 31.0, -3.2, -12.8, 0.0, 0.0, -0.0 ], [ -3.2, 31.0, -12.8, 0.0, 0.0, -0.0 ], [ -12.8, -12.8, 26.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 40.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 40.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 68.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pr2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.03208262, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23211.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23212", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23212" }, { "name": "ICSD", "value": "78278" }, { "name": "ICSD", "value": "78279" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23212" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper(I) bromide - V" ], "chemicalFormula": "CuBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.721804795132052, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 333.0477941786583, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19304471312499993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.061236596875000604, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16990000000000016, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cu8Br8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.91133245, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23212.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23214", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23214" }, { "name": "ICSD", "value": "246416" }, { "name": "ICSD", "value": "51238" }, { "name": "ICSD", "value": "26686" }, { "name": "ICSD", "value": "26158" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23214" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium dichloride", "Calcium chloride", "Hydrophilite" ], "chemicalFormula": "CaCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.120581199631507, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 173.81390690466242, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.792700330506667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00012403166666707932, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3949, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 38.0, 28.0, 22.0, 0.0, 0.0, 0.0 ], [ 28.0, 42.0, 24.0, 0.0, 0.0, 0.0 ], [ 22.0, 24.0, 56.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 30.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 56.1, -33.9, -7.4, 0.0, 0.0, 0.0 ], [ -33.9, 52.3, -9.2, 0.0, 0.0, 0.0 ], [ -7.4, -9.2, 24.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 83.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 93.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 33.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.64, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca2Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.76900611, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23214.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23215", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23215" }, { "name": "ICSD", "value": "9308" }, { "name": "ICSD", "value": "26197" }, { "name": "ICSD", "value": "30647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23215" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium chloride" ], "chemicalFormula": "ThCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.396594050439718, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 282.3970410395737, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.629606374608, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008065555000000835, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6672, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th2Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.15072944, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23215.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23216", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23216" }, { "name": "ICSD", "value": "26033" }, { "name": "ICSD", "value": "51570" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23216" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinn(IV) bromide", "Tin(IV) bromide" ], "chemicalFormula": "SnBr4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.994719593872395, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 972.1876927316221, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6942630975, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sn4Br16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.98776015, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23216.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23217", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23217" }, { "name": "ICSD", "value": "617009" }, { "name": "ICSD", "value": "617003" }, { "name": "ICSD", "value": "659574" }, { "name": "ICSD", "value": "43503" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23217" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth rhodium (2/1)", "Rhodium bismuthide (1/2) - alpha", "Rhodium bismuthide (1/2)" ], "chemicalFormula": "Bi2Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.34273203468369, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 305.0125000370361, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20186897083333358, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.166666666666666e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Bi8Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.88075029, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23217.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23218", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23218" }, { "name": "ICSD", "value": "23003" }, { "name": "ICSD", "value": "26095" }, { "name": "ICSD", "value": "56567" }, { "name": "ICSD", "value": "56568" }, { "name": "ICSD", "value": "56571" }, { "name": "ICSD", "value": "86495" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23218" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Arsenic iodide", "Arsenic iodide - HP" ], "chemicalFormula": "AsI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.243515641949842, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 356.5909645275049, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19937857125000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2375000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "As2I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.02552512, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23218.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23219", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23219" }, { "name": "ICSD", "value": "409450" }, { "name": "ICSD", "value": "22079" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23219" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper bromide", "Copper(I) bromide" ], "chemicalFormula": "CuBr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.457784468565294, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.20007680416222, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3114906166666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027799133333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.0, 1.0, -2.0, 0.0, -0.0, 0.0 ], [ 1.0, 71.0, 11.0, 0.0, 0.0, 0.0 ], [ -2.0, 11.0, 12.0, 0.0, -1.0, 0.0 ], [ 0.0, 0.0, 0.0, 2.0, 0.0, -1.0 ], [ -0.0, 0.0, -1.0, 0.0, 2.0, 0.0 ], [ 0.0, 0.0, 0.0, -1.0, 0.0, 3.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 387.3, -23.6, 104.7, 0.0, 133.1, 0.0 ], [ -23.6, 18.2, -23.1, 0.0, -19.7, 0.0 ], [ 104.7, -23.1, 131.1, 0.0, 104.9, 0.0 ], [ 0.0, 0.0, 0.0, 446.1, 0.0, 105.2 ], [ 133.1, -19.7, 104.9, 0.0, 718.1, 0.0 ], [ 0.0, 0.0, 0.0, 105.2, 0.0, 372.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 15.84, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cu1Br2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.29131376, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23219.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2322", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2322" }, { "name": "ICSD", "value": "609664" }, { "name": "ICSD", "value": "609665" }, { "name": "ICSD", "value": "58213" }, { "name": "ICSD", "value": "58214" }, { "name": "ICSD", "value": "609660" }, { "name": "ICSD", "value": "609655" }, { "name": "ICSD", "value": "609638" }, { "name": "ICSD", "value": "609629" }, { "name": "ICSD", "value": "609649" }, { "name": "ICSD", "value": "609653" }, { "name": "ICSD", "value": "609654" }, { "name": "ICSD", "value": "609645" }, { "name": "ICSD", "value": "609656" }, { "name": "ICSD", "value": "609647" }, { "name": "ICSD", "value": "609628" }, { "name": "ICSD", "value": "609661" }, { "name": "ICSD", "value": "609662" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2322" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminum yttrium (2/1)", "Aluminium yttrium (2/1)" ], "chemicalFormula": "YAl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.876954226029187, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.3844287994591, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5314414050000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6666666666666665e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 171.0, 34.0, 34.0, 0.0, 0.0, 0.0 ], [ 34.0, 171.0, 34.0, 0.0, 0.0, 0.0 ], [ 34.0, 34.0, 171.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 56.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 56.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 56.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.3, -1.0, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, 6.3, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, -1.0, 6.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y2Al4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.11710547, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2322.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23220", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23220" }, { "name": "ICSD", "value": "26044" }, { "name": "ICSD", "value": "6054" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23220" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium(II) chloride" ], "chemicalFormula": "YbCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.463959015763053, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 593.0964364170957, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8724595246733338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009572099166667236, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5411, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb8Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.22979462, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23220.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23221", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23221" }, { "name": "ICSD", "value": "65077" }, { "name": "ICSD", "value": "65078" }, { "name": "ICSD", "value": "31583" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23221" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Praseodymium bromide" ], "chemicalFormula": "PrBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.032488318497873, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 251.1814048725108, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.91564871875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4284, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 36.0, 12.0, 28.0, 0.0, 0.0, 0.0 ], [ 12.0, 36.0, 28.0, 0.0, 0.0, 0.0 ], [ 28.0, 28.0, 53.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 23.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 47.4, 4.4, -26.9, 0.0, 0.0, -0.0 ], [ 4.4, 47.4, -26.9, 0.0, 0.0, -0.0 ], [ -26.9, -26.9, 46.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 44.3, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 44.3, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 86.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.73, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pr2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.65610227, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23221.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23222", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23222" }, { "name": "ICSD", "value": "616778" }, { "name": "ICSD", "value": "58797" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23222" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth lithium (1/3)", "Bismuth lithium (3/1)" ], "chemicalFormula": "Li3Bi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.992100446953293, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 76.44026676406773, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5316151850000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34289999999999976, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Li3Bi1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.7356921, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23222.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23223", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23223" }, { "name": "ICSD", "value": "173786" }, { "name": "ICSD", "value": "23172" }, { "name": "ICSD", "value": "422871" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23223" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Titanium triiodide", "Titanium(III) iodide" ], "chemicalFormula": "TiI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.268601874840542, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 333.44615986691105, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8009088341666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005107829374999984, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0554169, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ti2I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.31790312, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23223.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23224", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23224" }, { "name": "ICSD", "value": "617181" }, { "name": "ICSD", "value": "30525" }, { "name": "ICSD", "value": "100654" }, { "name": "ICSD", "value": "617175" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23224" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tsumoite", "Bismuth telluride (1/1)" ], "chemicalFormula": "BiTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.7271148061346775, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 433.98205017119074, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19882422166666677, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0015436237499981686, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1674999999999998e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Bi6Te6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.53636916, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23224.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23225", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23225" }, { "name": "ICSD", "value": "173374" }, { "name": "ICSD", "value": "24527" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23225" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Boron tribromide", "Boron bromide" ], "chemicalFormula": "BBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3783028799963444, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 349.8319710282842, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5306924866666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8273, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.555e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "B2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.37668176, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23225.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23226", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23226" }, { "name": "ICSD", "value": "32736" }, { "name": "ICSD", "value": "32738" }, { "name": "ICSD", "value": "32734" }, { "name": "ICSD", "value": "26103" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23226" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaniobium undecaiodide - H", "Hexaniobium undecaiodide", "Hydrogen hexaniobium undecaiodide - H", "Niobium iodide (6/11) - L" ], "chemicalFormula": "Nb6I11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.973984016178288, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2608.5133188748673, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46562879632352944, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2782, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2941176485294118, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pccn", "name": "Space Group" }, { "scalars": 56, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb24I44", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -341.28588959, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23226.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23227", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23227" }, { "name": "ICSD", "value": "30091" }, { "name": "ICSD", "value": "30092" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23227" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper(I) bromide - beta, HT", "Copper(I) bromide - gamma" ], "chemicalFormula": "CuBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.865375177387842, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 97.91816644460248, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.21285474499999957, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04142656500000097, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.43020000000000014, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 100.0, 63.0, 13.0, 0.0, 0.0, 0.0 ], [ 63.0, 100.0, 13.0, 0.0, 0.0, 0.0 ], [ 13.0, 13.0, 15.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.2, -10.0, -6.3, 0.0, 0.0, -0.0 ], [ -10.0, 17.2, -6.3, 0.0, 0.0, -0.0 ], [ -6.3, -6.3, 77.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 254.1, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 254.1, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 54.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 6.98, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cu2Br2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.30707324, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23227.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23228", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23228" }, { "name": "ICSD", "value": "26048" }, { "name": "ICSD", "value": "26661" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23228" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Phosphorus(V) chloride" ], "chemicalFormula": "PCl5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.914661263709841, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 722.4015562770767, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.067306075315873, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7747, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.833333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/n", "name": "Space Group" }, { "scalars": 85, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "P4Cl20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.31309107, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23228.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23229", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23229" }, { "name": "ICSD", "value": "27810" }, { "name": "ICSD", "value": "4059" }, { "name": "ICSD", "value": "44397" }, { "name": "ICSD", "value": "64830" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23229" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lawrencite", "Iron chloride - high-pressure phase", "Iron chloride", "Iron chloride - HP" ], "chemicalFormula": "FeCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9329220358803103, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 71.76289250133354, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1091540555066668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03569999999999984, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3333265333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 59.0, 16.0, 2.0, -0.0, -0.0, 0.0 ], [ 16.0, 59.0, 2.0, 0.0, 0.0, 0.0 ], [ 2.0, 2.0, 5.0, 0.0, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 1.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 22.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 18.3, -4.7, -4.1, 4.3, 0.0, -0.0 ], [ -4.7, 18.3, -4.1, -4.3, -0.0, -0.0 ], [ -4.1, -4.1, 198.4, -0.0, 0.0, 0.0 ], [ 4.3, -4.3, -0.0, 1506.2, -0.0, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, 1506.2, 8.6 ], [ -0.0, -0.0, 0.0, -0.0, 8.6, 46.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 36.98, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe1Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.29619327, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23229.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2323", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2323" }, { "name": "ICSD", "value": "616241" }, { "name": "ICSD", "value": "616242" }, { "name": "ICSD", "value": "58700" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2323" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Beryllium copper (1/1)" ], "chemicalFormula": "BeCu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.20194441927321, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 19.427082395898196, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09742136499999976, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011874381250000177, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 183.0, 122.0, 122.0, 0.0, 0.0, 0.0 ], [ 122.0, 183.0, 122.0, 0.0, 0.0, 0.0 ], [ 122.0, 122.0, 183.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 121.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 121.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 121.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.8, -4.7, -4.7, 0.0, 0.0, 0.0 ], [ -4.7, 11.8, -4.7, 0.0, 0.0, 0.0 ], [ -4.7, -4.7, 11.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.69, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Be1Cu1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.02325479, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2323.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23230", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23230" }, { "name": "ICSD", "value": "32027" }, { "name": "ICSD", "value": "27798" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23230" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Phosphorus chloride" ], "chemicalFormula": "PCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5444089919526762, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 590.6373185281677, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1444696694688101, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0342, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1525e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 2.0, 1.0, 0.0, 0.0, 0.0 ], [ 0.0, 1.0, 2.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1047.2, -63.8, -158.8, 0.0, 0.0, 0.0 ], [ -63.8, 505.2, -152.4, 0.0, 0.0, 0.0 ], [ -158.8, -152.4, 538.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1794.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 3888.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 2422.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "P4Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.97845216, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23230.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23231", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23231" }, { "name": "ICSD", "value": "157536" }, { "name": "ICSD", "value": "56546" }, { "name": "ICSD", "value": "56547" }, { "name": "ICSD", "value": "56548" }, { "name": "ICSD", "value": "65061" }, { "name": "ICSD", "value": "65062" }, { "name": "ICSD", "value": "52246" }, { "name": "ICSD", "value": "53850" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23231" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Silver bromide HP", "Silver bromide - HP", "Silver bromide", "Silver bromide - B1", "Bromargyrite" ], "chemicalFormula": "AgBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.224579228623918, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 50.09222871611311, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3345463849999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.037009185000000056, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7306000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.65e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 58.0, 30.0, 30.0, 0.0, 0.0, 0.0 ], [ 30.0, 58.0, 30.0, 0.0, 0.0, 0.0 ], [ 30.0, 30.0, 58.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 27.0, -9.3, -9.3, 0.0, 0.0, 0.0 ], [ -9.3, 27.0, -9.3, 0.0, 0.0, 0.0 ], [ -9.3, -9.3, 27.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 133.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 133.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 133.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ag1Br1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.12984269, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23231.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23232", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23232" }, { "name": "ICSD", "value": "410924" }, { "name": "ICSD", "value": "76421" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23232" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron(III) bromide" ], "chemicalFormula": "FeBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.401938378514447, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 222.9853576640141, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35005886124999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2499999875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.49661787, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23232.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23234", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23234" }, { "name": "ICSD", "value": "58865" }, { "name": "ICSD", "value": "617231" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23234" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth thulium (1/1)" ], "chemicalFormula": "TmBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.191495015149636, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 61.57506016405799, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7769655824999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.15e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm1Bi1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.91655709, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23234.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23235", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23235" }, { "name": "ICSD", "value": "62574" }, { "name": "ICSD", "value": "62575" }, { "name": "ICSD", "value": "30648" }, { "name": "ICSD", "value": "2617" }, { "name": "ICSD", "value": "202331" }, { "name": "ICSD", "value": "9310" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23235" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium chloride", "Tetrachlorouranium(IV)" ], "chemicalFormula": "UCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.6291061401433495, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 272.5107594199713, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1583626286080007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U2Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.20311069, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23235.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23237", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23237" }, { "name": "ICSD", "value": "1269" }, { "name": "ICSD", "value": "9015" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23237" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Bismuth fluoride" ], "chemicalFormula": "BiF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.580853614286318, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 233.04122424692434, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8016835102675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6808, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.01875e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 108.0, 63.0, 39.0, 0.0, 0.0, 0.0 ], [ 63.0, 165.0, 40.0, 0.0, 0.0, 0.0 ], [ 39.0, 40.0, 42.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 28.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 65.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 29.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 14.9, -3.1, -10.7, 0.0, 0.0, 0.0 ], [ -3.1, 8.5, -5.3, 0.0, 0.0, 0.0 ], [ -10.7, -5.3, 38.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 35.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 34.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.52, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Bi4F12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.40419625, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23237.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23238", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23238" }, { "name": "ICSD", "value": "14211" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23238" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dodecaiodohexatantalum diiodide" ], "chemicalFormula": "Ta3I7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.916593266724752, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1606.682472084157, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.47916622099999984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8864000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.77e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ta12I28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -203.94152684, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23238.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2324", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2324" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2324" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "PrCd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.635087948482026, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 79.54175806310785, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35370247999999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr1Cd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.66822358, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2324.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23240", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23240" }, { "name": "ICSD", "value": "15939" }, { "name": "ICSD", "value": "44398" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23240" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt chloride", "Cobalt chloride - alpha" ], "chemicalFormula": "CoCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2948330521285003, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 65.43671055792238, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9302120338400002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15389999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 49.0, 22.0, -1.0, 0.0, 0.0, 0.0 ], [ 22.0, 49.0, -1.0, -0.0, 0.0, 0.0 ], [ -1.0, -1.0, -1.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 25.7, -12.0, -12.4, -20.4, 0.0, 0.0 ], [ -12.0, 25.7, -12.4, 20.4, 0.0, 0.0 ], [ -12.4, -12.4, -1309.3, -0.0, -0.0, -0.0 ], [ -20.4, 20.4, -0.0, 2683.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 2683.8, -40.8 ], [ 0.0, 0.0, 0.0, 0.0, -40.8, 75.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.55, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co1Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.40840862, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23240.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23241", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23241" }, { "name": "ICSD", "value": "617242" }, { "name": "ICSD", "value": "58869" }, { "name": "ICSD", "value": "617246" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23241" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth yttrium (1/1)" ], "chemicalFormula": "YBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.760530231018603, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 63.739422105287154, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8943500000000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Y1Bi1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.13959964, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23241.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23244", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23244" }, { "name": "ICSD", "value": "31592" }, { "name": "ICSD", "value": "201170" }, { "name": "ICSD", "value": "1851" }, { "name": "ICSD", "value": "201171" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23244" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Uranium(III) iodide" ], "chemicalFormula": "UI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.284300675923723, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 326.9880794743525, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8407474187499999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09539999999999971, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.74999745, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 39.0, 1.0, 9.0, 0.0, 0.0, 0.0 ], [ 1.0, 2.0, 1.0, 0.0, 0.0, 0.0 ], [ 9.0, 1.0, 30.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 27.4, -6.0, -8.4, 0.0, 0.0, 0.0 ], [ -6.0, 482.0, -11.0, 0.0, 0.0, 0.0 ], [ -8.4, -11.0, 36.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 2154.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 60.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5250.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 60.57, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "U2I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.42901138, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23244.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23245", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23245" }, { "name": "ICSD", "value": "656440" }, { "name": "ICSD", "value": "616641" }, { "name": "ICSD", "value": "58781" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23245" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium bismuthide", "Bismuth erbium (1/1)" ], "chemicalFormula": "ErBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.039211916549307, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 62.23199315912348, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8083146049999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.91e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Bi1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.06894973, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23245.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23247", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23247" }, { "name": "ICSD", "value": "23945" }, { "name": "ICSD", "value": "35316" }, { "name": "ICSD", "value": "4068" }, { "name": "ICSD", "value": "165302" }, { "name": "ICSD", "value": "32703" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23247" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium(III) bromide", "Zirconium(III) bromide - beta" ], "chemicalFormula": "ZrBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5950979718111458, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 305.71189584756246, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4055093412500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0032309625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.0, -1.0, 1.0, 0.0, 0.0, 0.0 ], [ -1.0, 5.0, 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 1.0, 60.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 3.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 225.9, 30.5, -3.8, 0.0, 0.0, -0.0 ], [ 30.5, 225.9, -3.8, 0.0, 0.0, -0.0 ], [ -3.8, -3.8, 16.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1045.7, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 1045.7, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 390.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 14.87, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.11602267, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23247.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23250", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23250" }, { "name": "ICSD", "value": "2097" }, { "name": "ICSD", "value": "2098" }, { "name": "ICSD", "value": "31625" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23250" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(VI) chloride" ], "chemicalFormula": "UCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.855497520876008, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 786.3597661389651, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.006076006841905, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5939, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.233333333333334e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U3Cl18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.57992861, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23250.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23251", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23251" }, { "name": "ICSD", "value": "53826" }, { "name": "ICSD", "value": "22157" }, { "name": "ICSD", "value": "53842" }, { "name": "ICSD", "value": "52243" }, { "name": "ICSD", "value": "44282" }, { "name": "ICSD", "value": "18015" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23251" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Potassium bromide" ], "chemicalFormula": "KBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6091922118794666, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.73529843406068, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7713932449999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3102, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 37.0, 14.0, 14.0, 0.0, 0.0, 0.0 ], [ 14.0, 37.0, 14.0, 0.0, 0.0, 0.0 ], [ 14.0, 14.0, 37.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 34.3, -9.5, -9.5, 0.0, 0.0, 0.0 ], [ -9.5, 34.3, -9.5, 0.0, 0.0, 0.0 ], [ -9.5, -9.5, 34.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 185.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 185.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 185.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.71, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K1Br1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.27069285, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23251.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23252", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23252" }, { "name": "ICSD", "value": "616553" }, { "name": "ICSD", "value": "106322" }, { "name": "ICSD", "value": "616549" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23252" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth cerium (3/4)", "Cerium bismuthide (4/3)" ], "chemicalFormula": "Ce4Bi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.645701749248994, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 456.1185677655521, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6786647078571438, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9877424071428571, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce8Bi6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.31971411, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23252.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23253", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23253" }, { "name": "ICSD", "value": "150969" }, { "name": "ICSD", "value": "58850" }, { "name": "ICSD", "value": "55069" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23253" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth rubidium (2/1)", "Rubidium bismuth (1/2)", "Rubidium bismuthide (1/2)" ], "chemicalFormula": "RbBi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.3023345116163085, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 228.95768001718332, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2961863683333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0500000000000003e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rb2Bi4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.23850223, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23253.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23255", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23255" }, { "name": "ICSD", "value": "31579" }, { "name": "ICSD", "value": "4070" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23255" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Uranium(III) bromide" ], "chemicalFormula": "UBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.421426099156113, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 247.08136882964754, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.27448769125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7499998875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 37.0, 24.0, 28.0, -0.0, 0.0, 0.0 ], [ 24.0, 37.0, 28.0, -0.0, -0.0, 0.0 ], [ 28.0, 28.0, 47.0, -0.0, -0.0, 0.0 ], [ -0.0, 0.0, -0.0, 23.0, 0.0, -0.0 ], [ 0.0, 0.0, -0.0, 0.0, 23.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 7.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 55.9, -20.0, -21.4, -0.0, -0.0, -0.0 ], [ -20.0, 55.9, -21.4, 0.0, 0.0, -0.0 ], [ -21.4, -21.4, 46.5, -0.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 42.7, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, -0.0, 42.7, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, -0.0, 151.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "U2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.5586668, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23255.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23256", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23256" }, { "name": "ICSD", "value": "43258" }, { "name": "ICSD", "value": "44399" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23256" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Closo-octachlorooctaborane", "Boron chloride (8/8)" ], "chemicalFormula": "BCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5020028390920743, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1636.7089732018208, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8451119613695832, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0993174813715294, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9004000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.375e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "B32Cl32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -307.92324777, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23256.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23257", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23257" }, { "name": "ICSD", "value": "39498" }, { "name": "ICSD", "value": "6021" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23257" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iodine(V) fluoride" ], "chemicalFormula": "IF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5463843786876748, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1038.995529222587, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.989500917825, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6815, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "I10F50", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -205.58815416, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23257.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23259", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23259" }, { "name": "ICSD", "value": "44274" }, { "name": "ICSD", "value": "53819" }, { "name": "ICSD", "value": "52236" }, { "name": "ICSD", "value": "27982" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23259" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium bromide" ], "chemicalFormula": "LiBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4418264543231745, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 41.899120861572726, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5474028149999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0254924700000001, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9234, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 37.0, 13.0, 13.0, 0.0, 0.0, 0.0 ], [ 13.0, 37.0, 13.0, 0.0, 0.0, 0.0 ], [ 13.0, 13.0, 37.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 19.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 33.3, -8.7, -8.7, 0.0, 0.0, 0.0 ], [ -8.7, 33.3, -8.7, 0.0, 0.0, 0.0 ], [ -8.7, -8.7, 33.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 51.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 51.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 51.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li1Br1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.63267599, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23259.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23260", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23260" }, { "name": "ICSD", "value": "15707" }, { "name": "ICSD", "value": "79893" }, { "name": "ICSD", "value": "24366" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23260" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Barium iodide - I", "Barium iodide", "Barium iodide - HP" ], "chemicalFormula": "BaI2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.899384878699988, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 530.267752260573, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.798669000833333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4525000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.410833333333333e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 28.0, 11.0, 13.0, 0.0, 0.0, 0.0 ], [ 11.0, 26.0, 10.0, 0.0, 0.0, 0.0 ], [ 13.0, 10.0, 20.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 4.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 52.4, -11.4, -26.8, 0.0, 0.0, 0.0 ], [ -11.4, 49.8, -16.8, 0.0, 0.0, 0.0 ], [ -26.8, -16.8, 73.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 262.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 94.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 255.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.91, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba4I8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.44369353, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23260.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23261", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23261" }, { "name": "ICSD", "value": "182672" }, { "name": "ICSD", "value": "78387" }, { "name": "ICSD", "value": "27516" }, { "name": "ICSD", "value": "182671" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23261" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iodine oxide (2/5)", "Diiodine pentaoxide", "Iodine(V) oxide" ], "chemicalFormula": "I2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.717369191720896, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 470.0058298627953, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7715323912500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7173000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "I8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.42013925, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23261.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23262", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23262" }, { "name": "ICSD", "value": "15072" }, { "name": "ICSD", "value": "260800" }, { "name": "ICSD", "value": "2374" }, { "name": "ICSD", "value": "168806" }, { "name": "ICSD", "value": "94229" }, { "name": "ICSD", "value": "94230" }, { "name": "ICSD", "value": "94231" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23262" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dibismuth trioxide - alpha", "Bismite", "Dibismuth(III) oxide - alpha", "Bismuth oxide - alpha" ], "chemicalFormula": "Bi2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.060332704934508, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 341.59586862360464, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.65986798825, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1865999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 134.0, 23.0, 47.0, 0.0, -12.0, 0.0 ], [ 23.0, 65.0, 43.0, 0.0, -2.0, 0.0 ], [ 47.0, 43.0, 97.0, 0.0, -10.0, 0.0 ], [ 0.0, 0.0, 0.0, 39.0, 0.0, -5.0 ], [ -12.0, -2.0, -10.0, 0.0, 34.0, 0.0 ], [ 0.0, 0.0, 0.0, -5.0, 0.0, 26.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 9.2, -0.5, -4.0, 0.0, 2.2, 0.0 ], [ -0.5, 21.6, -9.4, 0.0, -1.5, 0.0 ], [ -4.0, -9.4, 16.7, 0.0, 2.8, 0.0 ], [ 0.0, 0.0, 0.0, 26.1, 0.0, 5.3 ], [ 2.2, -1.5, 2.8, 0.0, 31.2, 0.0 ], [ 0.0, 0.0, 0.0, 5.3, 0.0, 40.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.87, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Bi8O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -115.05753175, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23262.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23263", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23263" }, { "name": "ICSD", "value": "31581" }, { "name": "ICSD", "value": "65478" }, { "name": "ICSD", "value": "65479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23263" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum bromide" ], "chemicalFormula": "LaBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.871831153866088, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 258.09968582619365, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.030709036875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9248000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 35.0, 12.0, 25.0, -0.0, -0.0, 0.0 ], [ 12.0, 35.0, 25.0, 0.0, 0.0, 0.0 ], [ 25.0, 25.0, 52.0, 0.0, -0.0, 0.0 ], [ -0.0, -0.0, 0.0, 20.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, 20.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 44.3, 0.1, -21.7, 0.0, 0.0, -0.0 ], [ 0.1, 44.3, -21.7, -0.0, -0.0, -0.0 ], [ -21.7, -21.7, 40.5, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 49.6, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, -0.0, 49.6, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, -0.0, 88.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.8713055, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23263.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23264", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23264" }, { "name": "ICSD", "value": "173784" }, { "name": "ICSD", "value": "173785" }, { "name": "ICSD", "value": "422868" }, { "name": "ICSD", "value": "422869" }, { "name": "ICSD", "value": "422870" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23264" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Titanium triiodide", "Titanium(III) iodide" ], "chemicalFormula": "TiI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.2610594736014455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 668.0727701569776, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8060166635416666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1604000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ti4I12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.71753151, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23264.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23265", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23265" }, { "name": "ICSD", "value": "15387" }, { "name": "ICSD", "value": "22270" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23265" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gadolinium chloride" ], "chemicalFormula": "GdCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.339727875840092, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.73292747815532, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6803043061950005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0054, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7500001125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 38.0, 13.0, 36.0, 0.0, 0.0, 0.0 ], [ 13.0, 38.0, 36.0, 0.0, 0.0, 0.0 ], [ 36.0, 36.0, 74.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 28.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 50.0, 9.8, -29.2, 0.0, 0.0, -0.0 ], [ 9.8, 50.0, -29.2, 0.0, 0.0, -0.0 ], [ -29.2, -29.2, 42.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 36.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 36.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 80.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.89, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Gd2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.1648708, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23265.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23266", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23266" }, { "name": "ICSD", "value": "67896" }, { "name": "ICSD", "value": "22399" }, { "name": "ICSD", "value": "67895" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23266" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Germanium iodide" ], "chemicalFormula": "GeI4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.569317324935922, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2159.6080286288257, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2871157114999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ge8I32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -97.07649378, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23266.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23267", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23267" }, { "name": "ICSD", "value": "31696" }, { "name": "ICSD", "value": "92583" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23267" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Beryllium chloride - alpha", "Beryllium chloride" ], "chemicalFormula": "BeCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6583286380306423, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 160.0493999357798, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8268179755066665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.3324, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1166666666666666e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.0, 1.0, 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 2.0, 2.0, 0.0, 0.0, 0.0 ], [ 1.0, 2.0, 52.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 501.6, -180.4, -8.4, 0.0, 0.0, -0.0 ], [ -180.4, 573.2, -12.1, 0.0, 0.0, -0.0 ], [ -8.4, -12.1, 19.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1393.4, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 3649.1, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 2902.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 35.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Be2Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.43551118, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23267.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23268", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23268" }, { "name": "ICSD", "value": "61504" }, { "name": "ICSD", "value": "52240" }, { "name": "ICSD", "value": "44279" }, { "name": "ICSD", "value": "61503" }, { "name": "ICSD", "value": "61502" }, { "name": "ICSD", "value": "53823" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23268" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium iodide" ], "chemicalFormula": "NaI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.57236993176289, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.67509611617895, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2774682575, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5255, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 30.0, 8.0, 8.0, 0.0, 0.0, 0.0 ], [ 8.0, 30.0, 8.0, 0.0, 0.0, 0.0 ], [ 8.0, 8.0, 30.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 37.4, -8.1, -8.1, 0.0, 0.0, 0.0 ], [ -8.1, 37.4, -8.1, 0.0, 0.0, 0.0 ], [ -8.1, -8.1, 37.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 140.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 140.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 140.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na1I1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.38684399, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23268.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23269", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23269" }, { "name": "ICSD", "value": "109512" }, { "name": "ICSD", "value": "51513" }, { "name": "ICSD", "value": "23129" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23269" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tungsten chloride (6/18)", "Dodeca-mue-chloro-octahedro-hexakischlorotungstate(III)", "Hexatungsten(III) chloride" ], "chemicalFormula": "WCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.376432644737582, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 660.6568958597654, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2244091403616675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08333333333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "W6Cl18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -129.70978249, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23269.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2327", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2327" }, { "name": "ICSD", "value": "106186" }, { "name": "ICSD", "value": "150123" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2327" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium zinc (1/16)" ], "chemicalFormula": "TiZn16", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.014324791412461, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 518.1716316573879, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.05072285392156881, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 97.0, 63.0, 65.0, 0.0, 0.0, 0.0 ], [ 63.0, 118.0, 68.0, 0.0, 0.0, 0.0 ], [ 65.0, 68.0, 107.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 40.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 29.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 34.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 19.7, -5.7, -8.4, 0.0, 0.0, 0.0 ], [ -5.7, 15.0, -6.0, 0.0, 0.0, 0.0 ], [ -8.4, -6.0, 18.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 34.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 29.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2Zn32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.23021468, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2327.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23270", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23270" }, { "name": "ICSD", "value": "617222" }, { "name": "ICSD", "value": "58862" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23270" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth thorium (4/3)", "Thorium bismuthide (3/4)" ], "chemicalFormula": "Th3Bi4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.240811927584213, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 452.63723963066633, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.629466443571428, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09229999999999983, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.285714285714287e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th6Bi8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.34542081, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23270.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23273", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23273" }, { "name": "ICSD", "value": "66641" }, { "name": "ICSD", "value": "109" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23273" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tellurium iodide (1/1) - alpha", "Tetratellurium(I) iodide" ], "chemicalFormula": "TeI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.744108170292102, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 712.6558886661403, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07098525312500037, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013426613124999598, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7793000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.44375e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Te8I8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.42755901, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23273.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23274", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23274" }, { "name": "ICSD", "value": "26104" }, { "name": "ICSD", "value": "409386" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23274" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tantalum chloride (6/15)" ], "chemicalFormula": "Ta2Cl5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.802510430590997, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 4474.147125818601, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7108388481619048, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2195, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00036702916666666663, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ta48Cl120", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -1006.84792082, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23274.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23275", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23275" }, { "name": "ICSD", "value": "38236" }, { "name": "ICSD", "value": "39426" }, { "name": "ICSD", "value": "43444" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23275" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium(III) chloride - I", "Titanium(III) chloride - alpha", "Titanium(III) chloride" ], "chemicalFormula": "TiCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.510174766719978, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 204.04816351873959, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0272774203616666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02809118000000055, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2499999875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 31.0, 14.0, 2.0, -0.0, -0.0, 0.0 ], [ 14.0, 31.0, 2.0, 0.0, 0.0, 0.0 ], [ 2.0, 2.0, 6.0, -0.0, -0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 9.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 45.9, -22.9, -8.5, 73.8, 174.3, -0.0 ], [ -22.9, 45.9, -8.5, -73.8, -174.3, -0.0 ], [ -8.5, -8.5, 167.2, 0.0, -0.0, 0.0 ], [ 73.8, -73.8, 0.0, 6359.1, -0.0, -348.6 ], [ 174.3, -174.3, -0.0, -0.0, 6359.1, 147.6 ], [ -0.0, -0.0, 0.0, -348.6, 147.6, 137.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 64.58, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.53760223, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23275.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23276", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23276" }, { "name": "ICSD", "value": "54512" }, { "name": "ICSD", "value": "16384" }, { "name": "ICSD", "value": "26036" }, { "name": "ICSD", "value": "2429" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23276" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium(I) chloride - yellow", "Indium(I) chloride", "Indium(I) chloride - alpha" ], "chemicalFormula": "InCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.038727801806201, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1977.10452552704, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1261132792862503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1862, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In32Cl32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -199.28448721, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23276.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23278", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23278" }, { "name": "ICSD", "value": "31571" }, { "name": "ICSD", "value": "38196" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23278" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium chloride", "Neptunium(III) chloride" ], "chemicalFormula": "NpCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.517267427244763, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 206.68238068727027, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1660288533824996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011800000000000033, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000000375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.73507772, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23278.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23279", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23279" }, { "name": "ICSD", "value": "58794" }, { "name": "ICSD", "value": "55068" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23279" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth potassium (2/1)", "Potassium bismuthide (1/2)" ], "chemicalFormula": "KBi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.8539191318852835, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 221.46874223141452, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30170787499999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0057544833333333335, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "K2Bi4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.53868889, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23279.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23280", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23280" }, { "name": "ICSD", "value": "280796" }, { "name": "ICSD", "value": "35133" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23280" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Arsenic chloride" ], "chemicalFormula": "AsCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0685866961337895, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 582.0853290506967, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1598588724449996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9873, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.13125e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1.0, 1.0, 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 2.0, 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 1.0, 2.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1411.3, -252.9, -784.9, 0.0, 0.0, 0.0 ], [ -252.9, 536.9, -15.5, 0.0, 0.0, 0.0 ], [ -784.9, -15.5, 1041.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1292.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1143.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1920.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "As4Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.2362359, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23280.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23281", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23281" }, { "name": "ICSD", "value": "56569" }, { "name": "ICSD", "value": "26082" }, { "name": "ICSD", "value": "56572" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23281" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Antimony iodide", "Antimony iodide - HP" ], "chemicalFormula": "SbI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.293227293951906, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 388.69437695414854, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.363238355, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1446000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.825e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sb2I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.26892144, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23281.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23282", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23282" }, { "name": "ICSD", "value": "32704" }, { "name": "ICSD", "value": "23946" }, { "name": "ICSD", "value": "35317" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23282" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium(III) iodide" ], "chemicalFormula": "ZrI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.273363973952237, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 366.7698058755122, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9659454874999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0021397525000006468, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0101700125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.0, 0.0, -0.0, 0.0, 0.0, 0.0 ], [ 0.0, 2.0, -0.0, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, 41.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 438.0, -25.0, 0.1, 0.0, 0.0, -0.0 ], [ -25.0, 438.0, 0.1, 0.0, 0.0, -0.0 ], [ 0.1, 0.1, 24.2, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 711.3, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 711.3, 0.0 ], [ -0.0, -0.0, -0.0, 0.0, 0.0, 926.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 12.07, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr2I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.9397786, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23282.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23283", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23283" }, { "name": "ICSD", "value": "617123" }, { "name": "ICSD", "value": "617132" }, { "name": "ICSD", "value": "617127" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23283" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium bismuthide (4/3)" ], "chemicalFormula": "Sm4Bi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.277796059833047, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 439.71106484127455, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8050777178571435, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2142857142857145e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm8Bi6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.31190521, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23283.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23285", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23285" }, { "name": "ICSD", "value": "616547" }, { "name": "ICSD", "value": "616548" }, { "name": "ICSD", "value": "603016" }, { "name": "ICSD", "value": "616556" }, { "name": "ICSD", "value": "58765" }, { "name": "ICSD", "value": "616560" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23285" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium bismuthide (1/1)", "Bismuth cerium (1/1)" ], "chemicalFormula": "CeBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.359081196372708, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.34831062922693, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7885728650000008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45616905, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce1Bi1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.40011291, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23285.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23287", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23287" }, { "name": "ICSD", "value": "78272" }, { "name": "ICSD", "value": "78271" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23287" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper(I) chloride - IV, HP", "Copper(I) chloride - IV" ], "chemicalFormula": "CuCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.736784188953187, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 277.6426978006933, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.633715139755, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03561560687499998, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4439000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cu8Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.96074885, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23287.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23288", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23288" }, { "name": "ICSD", "value": "39768" }, { "name": "ICSD", "value": "83432" }, { "name": "ICSD", "value": "83434" }, { "name": "ICSD", "value": "77059" }, { "name": "ICSD", "value": "83433" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23288" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium bromide", "Dialuminium bromide" ], "chemicalFormula": "AlBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.650775575482161, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 668.2647975492428, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1218472943750002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0967, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.4375e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.0, 1.0, 0.0, 0.0, -0.0, 0.0 ], [ 1.0, 2.0, 1.0, 0.0, -0.0, 0.0 ], [ 0.0, 1.0, 5.0, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 848.2, -281.6, -32.7, 0.0, 115.6, 0.0 ], [ -281.6, 574.3, -31.2, 0.0, 216.9, 0.0 ], [ -32.7, -31.2, 206.4, 0.0, 6.6, 0.0 ], [ 0.0, 0.0, 0.0, 1010.9, 0.0, 124.7 ], [ 115.6, 216.9, 6.6, 0.0, 1405.4, 0.0 ], [ 0.0, 0.0, 0.0, 124.7, 0.0, 1311.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.58, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al4Br12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.48972107, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23288.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23289", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23289" }, { "name": "ICSD", "value": "31232" }, { "name": "ICSD", "value": "60402" }, { "name": "ICSD", "value": "61557" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23289" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium chloride - high pressure" ], "chemicalFormula": "KCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2073309075151353, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.08372303385529, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.17624135663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07811847000000016, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.837999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "K1Cl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.70522527, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23289.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23290", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23290" }, { "name": "ICSD", "value": "98668" }, { "name": "ICSD", "value": "28527" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23290" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Platinum chloride - beta", "Platinum chloride" ], "chemicalFormula": "PtCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.133820867186295, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 516.2082110264977, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7667236566177777, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8227000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.555555555555555e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pt6Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.17629692, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23290.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23291", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23291" }, { "name": "ICSD", "value": "27736" }, { "name": "ICSD", "value": "43344" }, { "name": "ICSD", "value": "52346" }, { "name": "ICSD", "value": "15806" }, { "name": "ICSD", "value": "81976" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23291" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead chloride - HP", "Lead chloride", "Cotunnite" ], "chemicalFormula": "PbCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.534995851971721, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 333.73527244766973, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5461585288399997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005818033333333528, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7939, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pb4Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.38528364, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23291.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23292", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23292" }, { "name": "ICSD", "value": "30290" }, { "name": "ICSD", "value": "36158" }, { "name": "ICSD", "value": "39319" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23292" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Mercury bromide", "Mercury bromide - LT" ], "chemicalFormula": "HgBr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.19939389960728, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.20179567305354, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.47739900833333326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5412, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.2783333333333334e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.0, 3.0, 2.0, 0.0, -0.0, -0.0 ], [ 3.0, 9.0, 1.0, 0.0, -0.0, -0.0 ], [ 2.0, 1.0, 5.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 1.0, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 5.0, 0.0 ], [ -0.0, -0.0, -0.0, -0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 66.5, -23.3, -19.6, 0.0, 0.0, 0.0 ], [ -23.3, 128.6, -24.7, -0.0, -0.0, 0.0 ], [ -19.6, -24.7, 216.3, -0.0, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, 1054.1, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 0.0, 203.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 754.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.04438, 0.0 ], [ 0.0, 0.0, 0.0, -0.0365, 0.0, 0.0 ], [ -0.00197, 0.00337, -0.03102, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03102, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Hg2Br4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.98783407, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23292.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23293", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23293" }, { "name": "ICSD", "value": "40553" }, { "name": "ICSD", "value": "23938" }, { "name": "ICSD", "value": "40555" }, { "name": "ICSD", "value": "40554" }, { "name": "ICSD", "value": "63542" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23293" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium chloride" ], "chemicalFormula": "TbCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.060153045897449, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.9942774705507, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.707034274111667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0038002599999993336, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7957, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.75e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.43265678, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23293.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23294", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23294" }, { "name": "ICSD", "value": "413689" }, { "name": "ICSD", "value": "414042" }, { "name": "ICSD", "value": "28119" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23294" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ruthenium(III) bromide", "Ruthenium bromide", "Ruthenium(III)tribromide" ], "chemicalFormula": "RuBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.308729793087487, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 525.3351235754616, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3250814243750004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0877329, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ru4Br12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.81690977, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23294.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23295", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23295" }, { "name": "ICSD", "value": "18016" }, { "name": "ICSD", "value": "61538" }, { "name": "ICSD", "value": "53829" }, { "name": "ICSD", "value": "162798" }, { "name": "ICSD", "value": "23761" }, { "name": "ICSD", "value": "53844" }, { "name": "ICSD", "value": "22166" }, { "name": "ICSD", "value": "44285" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23295" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Rubidium chloride", "Rubidium chloride - beta" ], "chemicalFormula": "RbCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.671979162919106, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 75.14792687944919, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2428007816299997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8393, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 32.0, 6.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 32.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 6.0, 32.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 32.9, -5.0, -5.0, 0.0, 0.0, 0.0 ], [ -5.0, 32.9, -5.0, 0.0, 0.0, 0.0 ], [ -5.0, -5.0, 32.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 190.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 190.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 190.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.09, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Rb1Cl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.70481531, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23295.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23297", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23297" }, { "name": "ICSD", "value": "31689" }, { "name": "ICSD", "value": "39441" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23297" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Bromine(III) fluoride" ], "chemicalFormula": "BrF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2159319162406157, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 141.37517317883936, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2539411996425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1576, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 21.0, 7.0, 4.0, 0.0, 0.0, 0.0 ], [ 7.0, 13.0, 1.0, 0.0, 0.0, 0.0 ], [ 4.0, 1.0, 11.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 3.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 62.3, -32.5, -22.5, 0.0, 0.0, 0.0 ], [ -32.5, 92.4, 5.1, 0.0, 0.0, 0.0 ], [ -22.5, 5.1, 100.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 803.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 333.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 175.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.43, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 0.01475, 0.0 ], [ 0.0, 0.0, 0.0, -0.00376, 0.0, 0.0 ], [ 0.02671, -0.10336, -1.05624, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.05624, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Br2F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.81285996, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23297.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23299", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23299" }, { "name": "ICSD", "value": "61521" }, { "name": "ICSD", "value": "44620" }, { "name": "ICSD", "value": "60401" }, { "name": "ICSD", "value": "61561" }, { "name": "ICSD", "value": "26877" }, { "name": "ICSD", "value": "61535" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23299" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium chloride", "Rubidium chloride - alpha", "Rubidium chloride - HP" ], "chemicalFormula": "RbCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1459365016017857, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 63.826366061813594, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.18148203163, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.061318749999999866, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7794, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rb1Cl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.58217781, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23299.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-233", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-233" }, { "name": "ICSD", "value": "15568" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-233" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(VI) oxide - alpha" ], "chemicalFormula": "UO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.58128141108145, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.34827793933073, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4330219146875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19708967500000085, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46579999999999977, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.72613971, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-233.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2330", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2330" }, { "name": "ICSD", "value": "660018" }, { "name": "ICSD", "value": "42981" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2330" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium selenide", "Niobium(III) selenide" ], "chemicalFormula": "Nb2Se3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.75662871308271, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 207.76568001904351, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8367570581562503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01701776849999881, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb4Se6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.76865453, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2330.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23300", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23300" }, { "name": "ICSD", "value": "58819" }, { "name": "ICSD", "value": "44133" }, { "name": "ICSD", "value": "616863" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23300" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth neodymium (1/1)", "Neodymium bismutide (1/1)" ], "chemicalFormula": "NdBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.467751550990405, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.26744832285821, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9489332325000008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.8e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd1Bi1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.54729196, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23300.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23301", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23301" }, { "name": "ICSD", "value": "655136" }, { "name": "ICSD", "value": "24522" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23301" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth fluoride" ], "chemicalFormula": "BiF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.22055120719248, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 47.89983178369886, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5313101596425005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27037335062499945, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9662999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Bi1F3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.26955566, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23301.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23302", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23302" }, { "name": "ICSD", "value": "44619" }, { "name": "ICSD", "value": "61523" }, { "name": "ICSD", "value": "61559" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23302" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium iodide", "Rubidium iodide - HP" ], "chemicalFormula": "RbI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9023061302691935, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.37026012405481, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4667366099999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04967870499999982, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3455, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rb1I1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.41789523, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23302.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23303", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23303" }, { "name": "ICSD", "value": "61560" }, { "name": "ICSD", "value": "61522" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23303" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium bromide", "Rubidium bromide - HT" ], "chemicalFormula": "RbBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.701679578626681, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 74.18424650296352, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7179282200000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05520757499999984, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9219999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.595e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rb1Br1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.03023399, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23303.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23304", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23304" }, { "name": "ICSD", "value": "58849" }, { "name": "ICSD", "value": "616996" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23304" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth rubidium (1/3) - HT", "Bismuth rubidium (1/3)" ], "chemicalFormula": "Rb3Bi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.039472535136899, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 191.30911434125883, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3074605800000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02658624999999981, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.825e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rb3Bi1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.00859525, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23304.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23305", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23305" }, { "name": "ICSD", "value": "159329" }, { "name": "ICSD", "value": "22131" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23305" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Europium(II) iodide" ], "chemicalFormula": "EuI2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.28141948496132, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 510.3186837381334, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6044761641666672, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3090000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3333334166666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 22.0, 9.0, 6.0, 0.0, -1.0, 0.0 ], [ 9.0, 36.0, 12.0, 0.0, 1.0, 0.0 ], [ 6.0, 12.0, 20.0, 0.0, -4.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.0, 0.0, 1.0 ], [ -1.0, 1.0, -4.0, 0.0, 7.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 8.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 51.5, -9.3, -10.1, 0.0, -0.2, 0.0 ], [ -9.3, 39.3, -25.4, 0.0, -18.6, 0.0 ], [ -10.1, -25.4, 78.4, 0.0, 46.8, 0.0 ], [ 0.0, 0.0, 0.0, 96.1, 0.0, -8.2 ], [ -0.2, -18.6, 46.8, 0.0, 171.1, 0.0 ], [ 0.0, 0.0, 0.0, -8.2, 0.0, 130.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.92, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Eu4I8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.65248891, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23305.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23306", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23306" }, { "name": "ICSD", "value": "80256" }, { "name": "ICSD", "value": "80257" }, { "name": "ICSD", "value": "80258" }, { "name": "ICSD", "value": "80259" }, { "name": "ICSD", "value": "80261" }, { "name": "ICSD", "value": "163444" }, { "name": "ICSD", "value": "163445" }, { "name": "ICSD", "value": "78266" }, { "name": "ICSD", "value": "78267" }, { "name": "ICSD", "value": "80252" }, { "name": "ICSD", "value": "80253" }, { "name": "ICSD", "value": "80254" }, { "name": "ICSD", "value": "80255" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23306" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper(I) iodide - IV", "Copper(I) iodide - beta" ], "chemicalFormula": "CuI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.480091441189399, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.41793466464637, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09735093249999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2537859149999999, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cu2I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.84633945, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23306.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23307", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23307" }, { "name": "ICSD", "value": "16757" }, { "name": "ICSD", "value": "300102" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23307" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium chloride", "Di-mue-chloro-bis(tetrachloroniobium)" ], "chemicalFormula": "NbCl5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.24932011273932, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1196.708523494025, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7234590096611109, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2205, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.595e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb6Cl30", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.35618487, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23307.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23309", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23309" }, { "name": "ICSD", "value": "38235" }, { "name": "ICSD", "value": "74517" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23309" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium chloride" ], "chemicalFormula": "ScCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.136561370197871, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 235.20438421145835, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5639253486949998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8723, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.17e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sc2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.69549273, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23309.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2331", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2331" }, { "name": "ICSD", "value": "39554" }, { "name": "ICSD", "value": "44451" }, { "name": "ICSD", "value": "40907" }, { "name": "ICSD", "value": "167732" }, { "name": "ICSD", "value": "418397" }, { "name": "ICSD", "value": "418398" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2331" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dimolybdenium tetraboride", "Molybdenum diboride", "Molybdenum boride", "Molybdenum boride (1/2)" ], "chemicalFormula": "B2Mo", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.043269585318613, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.433424566772736, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.42899848111111183, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "B4Mo2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.0127134, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2331.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23310", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23310" }, { "name": "ICSD", "value": "617248" }, { "name": "ICSD", "value": "617249" }, { "name": "ICSD", "value": "617255" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23310" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium bismuthide (4/3)", "Bismuth ytterbium (3/4)" ], "chemicalFormula": "Yb4Bi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.736635945908674, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 449.93340523494, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8307874735714285, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.007142857142858e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb8Bi6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.15616275, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23310.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23311", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23311" }, { "name": "ICSD", "value": "60316" }, { "name": "ICSD", "value": "56829" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23311" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium(II) bromide" ], "chemicalFormula": "EuBr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.32381770567985, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 972.440397284228, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0344937020000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0457999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3333332133333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/n", "name": "Space Group" }, { "scalars": 85, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu10Br20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -196.73085921, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23311.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23312", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23312" }, { "name": "ICSD", "value": "413690" }, { "name": "ICSD", "value": "9422" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23312" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Molybdenum(III) bromide", "Molybdenum(III)tribromide" ], "chemicalFormula": "MoBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9433354271880297, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 565.3723556648536, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.57836789, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6926, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.499999125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -0.0, -3.0, -2.0, 0.0, 0.0, 0.0 ], [ -3.0, 5.0, 1.0, 0.0, 0.0, 0.0 ], [ -2.0, 1.0, 56.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -429.5, -288.4, -7.5, -0.0, -0.0, -0.0 ], [ -288.4, 20.9, -10.0, -0.0, -0.0, -0.0 ], [ -7.5, -10.0, 17.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1161.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 2600.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1415.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 11.8, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mo4Br12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.25129588, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23312.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23313", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23313" }, { "name": "ICSD", "value": "616705" }, { "name": "ICSD", "value": "616707" }, { "name": "ICSD", "value": "150595" }, { "name": "ICSD", "value": "1252" }, { "name": "ICSD", "value": "1253" }, { "name": "ICSD", "value": "1254" }, { "name": "ICSD", "value": "1255" }, { "name": "ICSD", "value": "602728" }, { "name": "ICSD", "value": "602739" }, { "name": "ICSD", "value": "602738" }, { "name": "ICSD", "value": "1251" }, { "name": "ICSD", "value": "602740" }, { "name": "ICSD", "value": "106325" }, { "name": "ICSD", "value": "107640" }, { "name": "ICSD", "value": "107641" }, { "name": "ICSD", "value": "107642" }, { "name": "ICSD", "value": "58790" }, { "name": "ICSD", "value": "616703" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23313" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Indium bismuthide (1/1)", "Bismuth indium (1/1)", "Bismuth indide (1/1)" ], "chemicalFormula": "InBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.61623009776299, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.80628758907514, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0014481749999997184, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001910882499999822, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.455e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 57.0, 32.0, 24.0, 0.0, 0.0, 0.0 ], [ 32.0, 57.0, 24.0, 0.0, 0.0, 0.0 ], [ 24.0, 24.0, 35.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 28.9, -10.8, -12.5, 0.0, 0.0, 0.0 ], [ -10.8, 28.9, -12.5, 0.0, 0.0, 0.0 ], [ -12.5, -12.5, 45.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 44.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 44.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 59.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.76, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "In2Bi2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.20266192, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23313.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23314", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23314" }, { "name": "ICSD", "value": "616969" }, { "name": "ICSD", "value": "616973" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23314" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium bismuthide (4/3)" ], "chemicalFormula": "Pr4Bi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.465705019789041, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 467.05875234814, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8447266342857144, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2857142857142855e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr8Bi6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.34945596, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23314.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23315", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23315" }, { "name": "ICSD", "value": "182673" }, { "name": "ICSD", "value": "182674" }, { "name": "ICSD", "value": "80196" }, { "name": "ICSD", "value": "78903" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23315" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraiodine dodecaoxide", "Iodine oxide (2/6)", "Diiodine(V) diiodine(VII) oxide" ], "chemicalFormula": "IO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.856167612976572, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 239.22789662014927, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6258527046875004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04923813765624985, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8978000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "I4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.88873526, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23315.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23316", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23316" }, { "name": "ICSD", "value": "14213" }, { "name": "ICSD", "value": "31693" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23316" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diboron tetrachloride", "Boron chloride (2/4)" ], "chemicalFormula": "BCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4970649698401557, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 725.1215504526585, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1428589735622225, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11638028342592577, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9181, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.179166666666666e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "B8Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.91844374, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23316.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23317", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23317" }, { "name": "ICSD", "value": "24915" }, { "name": "ICSD", "value": "24579" }, { "name": "ICSD", "value": "24589" }, { "name": "ICSD", "value": "26774" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23317" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Arsenic tribromide", "Arsenic bromide" ], "chemicalFormula": "AsBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.024080770341441, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 691.0679685256632, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4656044862499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1271000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1775e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.0, -2.0, 1.0, 0.0, 0.0, 0.0 ], [ -2.0, 5.0, 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 1.0, 3.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 295.0, 105.5, -93.7, 0.0, 0.0, 0.0 ], [ 105.5, 245.7, -81.0, 0.0, 0.0, 0.0 ], [ -93.7, -81.0, 374.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1022.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1123.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1699.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.78, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "As4Br12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.63013136, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23317.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23318", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23318" }, { "name": "ICSD", "value": "100173" }, { "name": "ICSD", "value": "25573" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23318" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth sulfide chloride" ], "chemicalFormula": "BiSCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.400460537027118, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 340.0720006349495, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0643716199408342, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9601000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi4S4Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.17619597, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23318.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23319", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23319" }, { "name": "ICSD", "value": "201834" }, { "name": "ICSD", "value": "201830" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23319" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium vanadium(II) chloride", "Rubidium Vanadium(II) Trichloride- 293K" ], "chemicalFormula": "RbVCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9189440828945648, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 276.2137262562735, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.858368227956, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.60000018, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2V2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.19301696, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23319.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2332", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2332" }, { "name": "ICSD", "value": "42497" }, { "name": "ICSD", "value": "618076" }, { "name": "ICSD", "value": "618085" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2332" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium carbide (2/3) - alpha", "Holmium carbide (2/3)" ], "chemicalFormula": "Ho2C3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.849979696518592, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 274.61266873655916, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2666940352500006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.046687813499995734, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000555355, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho8C12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -152.68139776, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2332.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23321", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23321" }, { "name": "ICSD", "value": "402497" }, { "name": "ICSD", "value": "82502" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23321" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrastrontium oxide hexachloride" ], "chemicalFormula": "Sr4Cl6O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3149409014382, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 580.269666481676, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9621267159827274, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5588999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.7181818181818175e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr8Cl12O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.15112947, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23321.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23324", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23324" }, { "name": "ICSD", "value": "31389" }, { "name": "ICSD", "value": "25574" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23324" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth sulfide bromide" ], "chemicalFormula": "BiSBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.821355072178148, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 366.2026890740313, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7690728046875002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0287, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi4S4Br4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.1332654, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23324.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23326", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23326" }, { "name": "ICSD", "value": "418946" }, { "name": "ICSD", "value": "33883" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23326" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetracalcium oxide hexachloride", "Tetracalciumoxidehexachloride" ], "chemicalFormula": "Ca4Cl6O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.581244581139728, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 500.53254529490727, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8907326750736364, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2239, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca8Cl12O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -103.09840729, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23326.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2333", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2333" }, { "name": "ICSD", "value": "645703" }, { "name": "ICSD", "value": "600362" }, { "name": "ICSD", "value": "656117" }, { "name": "ICSD", "value": "105273" }, { "name": "ICSD", "value": "105274" }, { "name": "ICSD", "value": "645706" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2333" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium palladium (1/3)" ], "chemicalFormula": "NdPd3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.328291682748901, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 74.51988524364508, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7864039262499993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd1Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.43058863, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2333.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23330", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23330" }, { "name": "ICSD", "value": "80337" }, { "name": "ICSD", "value": "16714" }, { "name": "ICSD", "value": "31121" }, { "name": "ICSD", "value": "80338" }, { "name": "ICSD", "value": "80339" }, { "name": "ICSD", "value": "80340" }, { "name": "ICSD", "value": "80341" }, { "name": "ICSD", "value": "22395" }, { "name": "ICSD", "value": "26684" }, { "name": "ICSD", "value": "1117" }, { "name": "ICSD", "value": "28830" }, { "name": "ICSD", "value": "1301" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23330" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium chlorate(V) - I", "Sodium chlorate", "Sodium chlorate(V)" ], "chemicalFormula": "NaClO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3616537626670273, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 299.36542785814873, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2144897229020004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005435713999998981, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.6182, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 47.0, 14.0, 14.0, 0.0, 0.0, 0.0 ], [ 14.0, 47.0, 14.0, 0.0, 0.0, 0.0 ], [ 14.0, 14.0, 47.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 24.5, -5.5, -5.5, 0.0, 0.0, 0.0 ], [ -5.5, 24.5, -5.5, 0.0, 0.0, 0.0 ], [ -5.5, -5.5, 24.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 87.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 87.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 87.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na4Cl4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.35544633, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23330.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23331", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23331" }, { "name": "ICSD", "value": "26787" }, { "name": "ICSD", "value": "86277" }, { "name": "ICSD", "value": "84519" }, { "name": "ICSD", "value": "108873" }, { "name": "ICSD", "value": "402349" }, { "name": "ICSD", "value": "69430" }, { "name": "ICSD", "value": "36156" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23331" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrabismuth silicate", "Tetrabismuth tris(silicate)", "Eulytine" ], "chemicalFormula": "Si3(BiO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.513029167729631, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 567.1103318265575, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.482164992631579, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8978999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Si6Bi8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -259.53349567, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23331.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23332", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23332" }, { "name": "ICSD", "value": "54163" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23332" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth phosphate(V)", "Ximengite" ], "chemicalFormula": "BiPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.967444260715889, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 338.3181870538188, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6320158067658734, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7991787312499996, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0128000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi4P4O16", "name": "Full Formula" }, { "scalars": "peroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.05157027, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23332.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23333", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23333" }, { "name": "ICSD", "value": "28377" }, { "name": "ICSD", "value": "28782" }, { "name": "ICSD", "value": "27169" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23333" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimercury oxide tetrachloride" ], "chemicalFormula": "Hg3Cl4O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.815849099788085, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 867.5015164431476, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9116424442862501, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0009174021875000271, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4621, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.796875e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg12Cl16O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.81141092, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23333.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23334", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23334" }, { "name": "ICSD", "value": "280627" }, { "name": "ICSD", "value": "36446" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23334" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Smirnite", "Dibismuth tellurium pentaoxide", "Dibismuth tellurium oxide" ], "chemicalFormula": "Bi2TeO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.527407859148008, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 551.9897917967776, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6615967523437494, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4243, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Aem2", "name": "Space Group" }, { "scalars": 39, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi8Te4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -181.46683193, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23334.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23335", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23335" }, { "name": "ICSD", "value": "87811" }, { "name": "ICSD", "value": "616891" }, { "name": "ICSD", "value": "24735" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23335" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrabismuth trititanium dodecaoxide", "Tetrabismuth trititanium oxide - HT" ], "chemicalFormula": "Ti3(BiO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.945260497850188, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 244.8436925104283, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5049849997368425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06265117289471611, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3813000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.578947368421053e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti3Bi4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.61864401, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23335.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23336", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23336" }, { "name": "ICSD", "value": "21105" }, { "name": "ICSD", "value": "2555" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23336" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium manganese chloride", "Cesium trichloromanganate(II)" ], "chemicalFormula": "CsMnCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.338082213878358, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 439.0557201317939, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8549091268985285, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4850000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999999933333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs3Mn3Cl9", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.1531909, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23336.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23339", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23339" }, { "name": "ICSD", "value": "30208" }, { "name": "ICSD", "value": "1302" }, { "name": "ICSD", "value": "47174" }, { "name": "ICSD", "value": "28831" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23339" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium bromate(V)", "Sodium bromate" ], "chemicalFormula": "NaBrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1595237020661755, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 317.21488614492233, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0173478842500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4649, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 52.0, 15.0, 15.0, 0.0, 0.0, 0.0 ], [ 15.0, 52.0, 15.0, 0.0, 0.0, 0.0 ], [ 15.0, 15.0, 52.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 22.3, -5.0, -5.0, 0.0, 0.0, 0.0 ], [ -5.0, 22.3, -5.0, 0.0, 0.0, 0.0 ], [ -5.0, -5.0, 22.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 68.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 68.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 68.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na4Br4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.91326477, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23339.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2334", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2334" }, { "name": "ICSD", "value": "150539" }, { "name": "ICSD", "value": "627122" }, { "name": "ICSD", "value": "627125" }, { "name": "ICSD", "value": "102873" }, { "name": "ICSD", "value": "627130" }, { "name": "ICSD", "value": "627131" }, { "name": "ICSD", "value": "627132" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2334" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium copper (1/1)", "Copper dysprosium (1/1)" ], "chemicalFormula": "DyCu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.025030624099685, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 41.59079304773117, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.24837874500000012, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1Cu1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.19474052, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2334.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23341", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23341" }, { "name": "ICSD", "value": "161104" }, { "name": "ICSD", "value": "202346" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23341" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibismuth diplatinate(IV)", "Dibismuth(V) diplatinate" ], "chemicalFormula": "Bi2Pt2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.456009316374601, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 292.2535097739038, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.347461488522728, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7881, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi4Pt4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -128.65951501, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23341.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23347", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23347" }, { "name": "ICSD", "value": "72344" }, { "name": "ICSD", "value": "84664" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23347" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrarubidium ytterbium hexaiodide", "Tetrarubidium ytterbium(II) chloride" ], "chemicalFormula": "YbRb4I6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.987063384223837, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1063.142846912459, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5625110381818181, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6915, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb8Yb2I12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.38414348, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23347.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23348", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23348" }, { "name": "ICSD", "value": "4064" }, { "name": "ICSD", "value": "35205" }, { "name": "ICSD", "value": "35206" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23348" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium iron bromide", "Potassium tribromoferrate(II)" ], "chemicalFormula": "KFeBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8201746100612546, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 581.8667547869188, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9499378149999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02314649899999699, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05509999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.80000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Fe4Br12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.78661658, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23348.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23349", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23349" }, { "name": "ICSD", "value": "245889" }, { "name": "ICSD", "value": "245890" }, { "name": "ICSD", "value": "245892" }, { "name": "ICSD", "value": "245893" }, { "name": "ICSD", "value": "245894" }, { "name": "ICSD", "value": "245895" }, { "name": "ICSD", "value": "245896" }, { "name": "ICSD", "value": "245897" }, { "name": "ICSD", "value": "173745" }, { "name": "ICSD", "value": "48025" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23349" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Bismuth cyclo-triborate", "Bismuth triborate - alpha", "Bismuth triborate" ], "chemicalFormula": "Bi(BO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.672244475127905, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.91712082049985, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.591704091750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0015381844999851069, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8401, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2", "name": "Space Group" }, { "scalars": 5, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.83333, 1.0, 0.16667 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.08744, 0.0, 0.63763 ], [ 0.8186, 0.63187, 0.51336, 0.0, -0.19914, 0.0 ], [ 0.0, 0.0, 0.0, 0.45434, 0.0, 0.30323 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.750674, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Bi1B3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.23471283, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23349.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23350", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23350" }, { "name": "ICSD", "value": "26708" }, { "name": "ICSD", "value": "29028" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23350" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dirubidium hexachloroplatinate" ], "chemicalFormula": "Rb2PtCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6296568719540474, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 264.767812426512, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.623995527728889, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9363000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 18.0, 7.0, 7.0, 0.0, 0.0, 0.0 ], [ 7.0, 18.0, 7.0, 0.0, 0.0, 0.0 ], [ 7.0, 7.0, 18.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 70.5, -20.1, -20.1, 0.0, 0.0, 0.0 ], [ -20.1, 70.5, -20.1, 0.0, 0.0, 0.0 ], [ -20.1, -20.1, 70.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 149.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 149.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 149.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Rb2Pt1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.12463438, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23350.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23352", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23352" }, { "name": "ICSD", "value": "27423" }, { "name": "ICSD", "value": "8241" }, { "name": "ICSD", "value": "39611" }, { "name": "ICSD", "value": "68431" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23352" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dodecabismuth germanium oxide", "Bismuth germanium oxide (24/2/40)", "Bismuth germanium oxide (12/1/20)" ], "chemicalFormula": "Ge(Bi3O5)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.819519100246767, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 546.0859119238614, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7145222481818188, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000658899444442973, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3733000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I23", "name": "Space Group" }, { "scalars": 197, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ge1Bi12O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -192.45871421, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23352.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23353", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23353" }, { "name": "ICSD", "value": "79679" }, { "name": "ICSD", "value": "25591" }, { "name": "ICSD", "value": "33951" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23353" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Dicopper mercury tetraiodide - beta", "Dicopper(I) tetraiodomercurate - beta" ], "chemicalFormula": "Cu2HgI4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.723613255579539, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 242.3378204483848, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2384818128571425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5589000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 22.0, 12.0, 9.0, 0.0, 0.0, 0.0 ], [ 12.0, 22.0, 9.0, -0.0, 0.0, 0.0 ], [ 9.0, 9.0, 18.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 10.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 69.8, -29.6, -20.4, -0.0, -0.0, 0.0 ], [ -29.6, 69.8, -20.4, 0.0, 0.0, -0.0 ], [ -20.4, -20.4, 75.3, -0.0, -0.0, 0.0 ], [ -0.0, 0.0, -0.0, 101.2, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 0.0, 101.2, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, -0.0, 67.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.91, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.12872, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.12872, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.1184 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07233, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Cu2Hg1I4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.2469248, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23353.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23354", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23354" }, { "name": "ICSD", "value": "24706" }, { "name": "ICSD", "value": "25588" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23354" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dimercury nitride bromide", "Mercury nitride bromide" ], "chemicalFormula": "Hg2BrN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.1728061958994624, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 458.4634545096849, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13078520940500038, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34448051315500017, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6998000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0002226625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg8Br4N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.66290812, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23354.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23355", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23355" }, { "name": "ICSD", "value": "73081" }, { "name": "ICSD", "value": "15565" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23355" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold phosphorus(III) chloride", "Phosphorus trichloride - gold chloride" ], "chemicalFormula": "PAuCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.223881677381322, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 761.7998403151098, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9888102501892065, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5498000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.4166666666666665e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "P4Au4Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.51068528, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23355.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23356", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23356" }, { "name": "ICSD", "value": "250425" }, { "name": "ICSD", "value": "250426" }, { "name": "ICSD", "value": "250427" }, { "name": "ICSD", "value": "2796" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23356" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrabismuth trioxide bis(borate)", "Bis(Bismuthoxid borat)" ], "chemicalFormula": "Bi4B2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.901067154570629, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 841.958752878698, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.104016218472222, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8354, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi16B8O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -394.18838485, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23356.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23357", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23357" }, { "name": "ICSD", "value": "86416" }, { "name": "ICSD", "value": "86415" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23357" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium dibismuth oxide" ], "chemicalFormula": "Sr2Bi2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.301896807983749, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 709.5458288148196, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.371169681527778, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2554000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr8Bi8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -214.55983803, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23357.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23358", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23358" }, { "name": "ICSD", "value": "24593" }, { "name": "ICSD", "value": "75935" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23358" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentamercury tetraoxide dichloride", "Pinchite", "Pentamercury dichloride tetraoxide" ], "chemicalFormula": "Hg5(ClO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.453440759107103, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 447.02512102291934, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7585184592290911, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17969999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg10Cl4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.60561786, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23358.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2336", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2336" }, { "name": "ICSD", "value": "609088" }, { "name": "ICSD", "value": "150507" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2336" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminum praseodymium (4/1)", "Praseodymium aluminium (1/4)" ], "chemicalFormula": "PrAl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9445001571450753, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 104.75299799855071, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2988087280000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.054775024999999644, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6200000000000002e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr1Al4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.26444256, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2336.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23360", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23360" }, { "name": "ICSD", "value": "54086" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23360" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc bis(iodate(V))" ], "chemicalFormula": "Zn(IO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.91304851828389, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 280.6728122311155, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0704722752777773, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2505000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zn2I4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.68792798, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23360.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23361", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23361" }, { "name": "ICSD", "value": "67742" }, { "name": "ICSD", "value": "67743" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23361" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentalithium chromium chloride" ], "chemicalFormula": "Li5CrCl8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.238941775717802, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 274.6562008188303, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9542665782914288, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7483, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21428572857142858, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li5Cr1Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.57337307, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23361.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23363", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23363" }, { "name": "ICSD", "value": "2307" }, { "name": "ICSD", "value": "38020" }, { "name": "ICSD", "value": "35278" }, { "name": "ICSD", "value": "35279" }, { "name": "ICSD", "value": "35280" }, { "name": "ICSD", "value": "30611" }, { "name": "ICSD", "value": "71157" }, { "name": "ICSD", "value": "71158" }, { "name": "ICSD", "value": "71159" }, { "name": "ICSD", "value": "8117" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23363" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium aluminium chloride", "Sodium tetrachloroaluminate" ], "chemicalFormula": "NaAlCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9048477472574423, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 668.7435205073642, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0554863317566667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.1556999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4Al4Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.63666753, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23363.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23364", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23364" }, { "name": "ICSD", "value": "245972" }, { "name": "ICSD", "value": "35397" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23364" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium lithium chloride", "Cesium lithium dichloride" ], "chemicalFormula": "CsLiCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.964135793869391, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 236.1313201641739, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.19069031538, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0329, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Li2Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.06986743, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23364.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23366", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23366" }, { "name": "ICSD", "value": "280362" }, { "name": "ICSD", "value": "280363" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23366" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium tetrabromocobaltate" ], "chemicalFormula": "Rb2CoBr4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5013256542326476, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1042.3947712400688, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1805408846428571, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.641, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42883224285714283, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb8Co4Br16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.28256567, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23366.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2337", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2337" }, { "name": "ICSD", "value": "623776" }, { "name": "ICSD", "value": "623777" }, { "name": "ICSD", "value": "623778" }, { "name": "ICSD", "value": "102481" }, { "name": "ICSD", "value": "603224" }, { "name": "ICSD", "value": "623773" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2337" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt hafnium (2/1)" ], "chemicalFormula": "HfCo2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.089387672715125, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 81.41211671004893, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3674569250000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37965285, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 247.0, 111.0, 111.0, 0.0, 0.0, 0.0 ], [ 111.0, 247.0, 111.0, 0.0, 0.0, 0.0 ], [ 111.0, 111.0, 247.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 79.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 79.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 79.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.6, -1.8, -1.8, 0.0, 0.0, 0.0 ], [ -1.8, 5.6, -1.8, 0.0, 0.0, 0.0 ], [ -1.8, -1.8, 5.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 156.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 156.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 156.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf2Co4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.553173, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2337.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23370", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23370" }, { "name": "ICSD", "value": "408569" }, { "name": "ICSD", "value": "83581" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23370" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicopper(I) octa-mue3-bromo-octahedro-hexakis(bromotungstate) - beta", "Dicopper octa-mue3-bromo-octahedro-hexakis(bromotungstate)" ], "chemicalFormula": "CuW3Br7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.969061558079198, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2613.646284748869, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4622201363636355, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0637999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1363636363636363e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pn3", "name": "Space Group" }, { "scalars": 201, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu8W24Br56", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -475.70928064, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23370.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23372", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23372" }, { "name": "ICSD", "value": "84793" }, { "name": "ICSD", "value": "86845" }, { "name": "ICSD", "value": "50311" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23372" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibismuth distannate - gamma", "Dibismuth distannate" ], "chemicalFormula": "Sn2Bi2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.218647323645955, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 310.0896439973682, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.94350358534091, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7096, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn4Bi4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -133.59132994, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23372.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23373", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23373" }, { "name": "ICSD", "value": "410193" }, { "name": "ICSD", "value": "410194" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23373" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium tetrachlorozincate" ], "chemicalFormula": "BaZnCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.167445552690272, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 722.519588274235, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2512228296733334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6276, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5833333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnna", "name": "Space Group" }, { "scalars": 52, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Zn4Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.88682522, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23373.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23375", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23375" }, { "name": "ICSD", "value": "109272" }, { "name": "ICSD", "value": "109273" }, { "name": "ICSD", "value": "16136" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23375" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexachlorocyclo-triphosphazene", "Hexachloro-cyclo-triphosphazene" ], "chemicalFormula": "PNCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7384169344592855, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1328.3394340231177, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9604083342488092, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0042127232500002165, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1175, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "P12N12Cl24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -236.48386692, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23375.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23376", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23376" }, { "name": "ICSD", "value": "78913" }, { "name": "ICSD", "value": "409485" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23376" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribromoselenium tetrabromogallate" ], "chemicalFormula": "GaSeBr7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3357867674674044, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 704.8890735235636, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.48674494817708336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2094, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.955e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pc", "name": "Space Group" }, { "scalars": 7, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ga2Se2Br14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.60827376, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23376.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23378", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23378" }, { "name": "ICSD", "value": "57348" }, { "name": "ICSD", "value": "604830" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23378" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver europium bismuth (1/1/1)" ], "chemicalFormula": "EuAgBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.93707843101121, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 174.21388319787215, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5366219799999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.30781205, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2Ag2Bi2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.27168191, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23378.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2338", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2338" }, { "name": "ICSD", "value": "106137" }, { "name": "ICSD", "value": "106138" }, { "name": "ICSD", "value": "652997" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2338" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium zinc (1/2)" ], "chemicalFormula": "TbZn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.875205328558079, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.18858803114371, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.38798764722222173, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6666666666666665e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb2Zn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.66987269, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2338.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23380", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23380" }, { "name": "ICSD", "value": "85309" }, { "name": "ICSD", "value": "86895" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23380" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trithallium lead iodide" ], "chemicalFormula": "Tl3PbI5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.493519304838077, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1488.174213578062, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.654543611111111, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02507372111111028, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6249, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl12Pb4I20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -97.14582812, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23380.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23382", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23382" }, { "name": "ICSD", "value": "63293" }, { "name": "ICSD", "value": "68014" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23382" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium iodide carbide (4/5/1)" ], "chemicalFormula": "Y4CI5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.1636271775169655, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 322.27729325656236, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1238765618750002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00513079, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y4C1I5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.93247548, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23382.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23383", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23383" }, { "name": "ICSD", "value": "49521" }, { "name": "ICSD", "value": "49522" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23383" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium hexabromotellurate(IV)" ], "chemicalFormula": "Rb2TeBr6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.782692297104045, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 341.51130816392157, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0653271544444445, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0010577811111112112, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0549, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0005885111111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Te1Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.43517374, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23383.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23384", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23384" }, { "name": "ICSD", "value": "201816" }, { "name": "ICSD", "value": "2642" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23384" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium iodate(V) - beta", "Lithium iodate(V) - beta, HT" ], "chemicalFormula": "LiIO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.893147538163604, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 620.4922646520893, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.39908059475, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7255000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/n", "name": "Space Group" }, { "scalars": 86, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li8I8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -184.9842524, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23384.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23386", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23386" }, { "name": "ICSD", "value": "50" }, { "name": "ICSD", "value": "268" }, { "name": "ICSD", "value": "207" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23386" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ditin sulfide diiodide", "Ditin sulfide diiodide - beta" ], "chemicalFormula": "Sn2SI2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.805949702907804, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2169.685514522186, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6171649319791664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6146000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn24S12I24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -211.28991043, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23386.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2339", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2339" }, { "name": "ICSD", "value": "105816" }, { "name": "ICSD", "value": "150489" }, { "name": "ICSD", "value": "649774" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2339" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Platinum titanium (1/3)" ], "chemicalFormula": "Ti3Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.766698443877551, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.30363176268514, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6503038075000012, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 259.0, 120.0, 120.0, 0.0, 0.0, 0.0 ], [ 120.0, 259.0, 120.0, 0.0, 0.0, 0.0 ], [ 120.0, 120.0, 259.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 51.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 51.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 51.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.5, -1.7, -1.7, 0.0, 0.0, 0.0 ], [ -1.7, 5.5, -1.7, 0.0, 0.0, 0.0 ], [ -1.7, -1.7, 5.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 19.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 166.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 166.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 166.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti6Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.70094794, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2339.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23390", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23390" }, { "name": "ICSD", "value": "33552" }, { "name": "ICSD", "value": "200206" }, { "name": "ICSD", "value": "82223" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23390" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium phyllo-trichlorocadmate", "Rubidium cadmium chloride", "Rubidium trichlorocadmate" ], "chemicalFormula": "RbCdCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4775324922136552, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 581.1002016752689, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.820497862456, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5541, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.79e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4Cd4Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.97502849, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23390.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23391", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23391" }, { "name": "ICSD", "value": "15502" }, { "name": "ICSD", "value": "15503" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23391" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrathallium hexaiodochromate(II) - beta" ], "chemicalFormula": "Tl4CrI6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.197593731125346, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 873.9734268484827, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5600713118181815, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018076095454545804, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.40159999999999973, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3636368772727273, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cccm", "name": "Space Group" }, { "scalars": 66, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl8Cr2I12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.76105682, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23391.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23392", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23392" }, { "name": "ICSD", "value": "60753" }, { "name": "ICSD", "value": "15923" }, { "name": "ICSD", "value": "24476" }, { "name": "ICSD", "value": "25604" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23392" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrapotassium hexachlorocadmate" ], "chemicalFormula": "K4CdCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.406700880698275, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 664.4667485172116, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.057412547232727, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9837, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Cd2Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.92912462, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23392.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23395", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23395" }, { "name": "ICSD", "value": "65483" }, { "name": "ICSD", "value": "16662" }, { "name": "ICSD", "value": "28115" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23395" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terlinguaite", "Dimercury(I) dimercury dioxide dichloride" ], "chemicalFormula": "Hg2ClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.517134646275778, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 352.9890031428787, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7306309892524998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012067292499998494, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0369, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.875e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg8Cl4O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.06797501, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23395.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23396", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23396" }, { "name": "ICSD", "value": "16528" }, { "name": "ICSD", "value": "15117" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23396" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Molybdenum nitride chloride", "Molybdenum nitride Trichloride" ], "chemicalFormula": "MoNCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5825130795374176, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 556.3325685049188, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0842209074320004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6727, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mo4N4Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -111.9897509, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23396.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23397", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23397" }, { "name": "ICSD", "value": "50441" }, { "name": "ICSD", "value": "410649" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23397" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bis(tetrachlorophosphorus) decachlorodimolybdate(IV)", "Bis(tetrachlorophosphorus) decachlorodimolybdate" ], "chemicalFormula": "MoPCl9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3121633322736654, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 640.5992244321197, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.200908787039567, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18181818181818182, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mo2P2Cl18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.5242899, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23397.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23398", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23398" }, { "name": "ICSD", "value": "202816" }, { "name": "ICSD", "value": "68277" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23398" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Difluorochloro tetrafluoroborate", "Difluorochlorine(III) tetrafluoroborate" ], "chemicalFormula": "BClF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.20448167915188, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 482.8503731475391, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1457821446333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3030999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "B4Cl4F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.48774212, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23398.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23399", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23399" }, { "name": "ICSD", "value": "150290" }, { "name": "ICSD", "value": "200002" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23399" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium silver iodide" ], "chemicalFormula": "Rb2AgI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.083439971768137, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1072.7758986011263, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1102250770833333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5761000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.179166666666666e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb8Ag4I12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.92395545, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23399.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2340", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2340" }, { "name": "ICSD", "value": "109276" }, { "name": "ICSD", "value": "180558" }, { "name": "ICSD", "value": "25526" }, { "name": "ICSD", "value": "26575" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2340" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Disodium peroxide" ], "chemicalFormula": "Na2O2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5240027636726157, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 153.9056153631738, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3122446964583336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7361, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 95.0, 33.0, 21.0, 0.0, 0.0, 0.0 ], [ 33.0, 95.0, 21.0, 0.0, 0.0, 0.0 ], [ 21.0, 21.0, 100.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 23.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 31.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 12.2, -3.8, -1.8, 0.0, 0.0, -0.0 ], [ -3.8, 12.2, -1.8, 0.0, 0.0, -0.0 ], [ -1.8, -1.8, 10.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 42.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 42.8, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 32.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 1.0, 0.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.19191333 ], [ 0.19191333, -0.19191333, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.191913, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Na6O6", "name": "Full Formula" }, { "scalars": "peroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.43987328, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2340.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23400", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23400" }, { "name": "ICSD", "value": "417355" }, { "name": "ICSD", "value": "154654" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23400" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium tris(iodate(V))", "Indium tris(iodate(V)) - alpha" ], "chemicalFormula": "In(IO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.783841240788461, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 443.9770373407317, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.057302174711538, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4112999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3", "name": "Space Group" }, { "scalars": 173, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In2I6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.2456199, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23400.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23403", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23403" }, { "name": "ICSD", "value": "37002" }, { "name": "ICSD", "value": "63302" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23403" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraiodine 14-fluorotriantimonate hexafluoroantimonate", "Tetraiodine tetradecafluorotriantimonate hexafluoroantimonate" ], "chemicalFormula": "SbIF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8535879382635816, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2369.3450554621677, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.297175927903571, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5522, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb16I16F80", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -461.22193575, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23403.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23404", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23404" }, { "name": "ICSD", "value": "65659" }, { "name": "ICSD", "value": "65660" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23404" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium tetraoxobromate(VII)" ], "chemicalFormula": "TlBrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.974698371996089, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 465.0256870263552, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.503386777083333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04951098187500236, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9991, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl4Br4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.79598175, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23404.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23405", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23405" }, { "name": "ICSD", "value": "65057" }, { "name": "ICSD", "value": "65058" }, { "name": "ICSD", "value": "24151" }, { "name": "ICSD", "value": "27695" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23405" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium tellurium hexabromide", "Cesium hexabromotellurate(IV)" ], "chemicalFormula": "Cs2TeBr6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.062434890194276, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 356.77527604580956, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.114642791111111, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1121, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Te1Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.65951877, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23405.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23406", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23406" }, { "name": "ICSD", "value": "29032" }, { "name": "ICSD", "value": "26709" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23406" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dicesium hexachloroplatinate" ], "chemicalFormula": "Cs2PtCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7339791548214087, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 299.56258406087113, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6562881432844443, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1024, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6777777777777776e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.0, 6.0, 6.0, 0.0, 0.0, -0.0 ], [ 6.0, 13.0, 6.0, -0.0, 0.0, 0.0 ], [ 6.0, 6.0, 13.0, 0.0, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, 6.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 6.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, 6.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 101.3, -30.5, -30.5, 0.0, -0.0, 0.0 ], [ -30.5, 101.3, -30.5, 0.0, -0.0, -0.0 ], [ -30.5, -30.5, 101.3, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 180.6, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 180.6, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, -0.0, 180.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cs2Pt1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.19577222, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23406.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23407", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23407" }, { "name": "ICSD", "value": "413033" }, { "name": "ICSD", "value": "98546" }, { "name": "ICSD", "value": "98740" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23407" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury(II) iodate(V) - beta", "Mercury bis(iodate(V)) - beta", "Mercury bis(iodate(V))" ], "chemicalFormula": "Hg(IO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.081892758223809, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 300.54883252296753, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8199299486111116, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6917, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg2I4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.24121196, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23407.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23408", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23408" }, { "name": "ICSD", "value": "8003" }, { "name": "ICSD", "value": "654092" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23408" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "dibismuth tetrasthallium sulfide", "Tetrathallium dibismuth sulfide" ], "chemicalFormula": "Tl4Bi2S5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.2259717199127795, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1283.0450303502025, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7015350548011373, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9896999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl16Bi8S20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.08456321, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23408.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23409", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23409" }, { "name": "ICSD", "value": "401028" }, { "name": "ICSD", "value": "417388" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23409" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dodecapraseodymium triethanide heptadecaiodide", "Tris(dicarbido)dodecapraseodymium 17-iodide" ], "chemicalFormula": "Pr12C6I17", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.146100863146122, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2530.0179789544623, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1493241755, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02857142857142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr24C12I34", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -357.4882755, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23409.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2341", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2341" }, { "name": "ICSD", "value": "63201" }, { "name": "ICSD", "value": "156899" }, { "name": "ICSD", "value": "156901" }, { "name": "ICSD", "value": "156897" }, { "name": "ICSD", "value": "156903" }, { "name": "ICSD", "value": "156889" }, { "name": "ICSD", "value": "156891" }, { "name": "ICSD", "value": "156893" }, { "name": "ICSD", "value": "156895" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2341" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium nitride - beta", "Trilithium nitride - beta" ], "chemicalFormula": "Li3N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6557346401776039, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.86152376512443, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4503166030950001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009674440000000395, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.218, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Li6N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.96061068, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2341.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23410", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23410" }, { "name": "ICSD", "value": "1092" }, { "name": "ICSD", "value": "72021" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23410" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexa-mue-diselenido-triniobium iodide", "Iodine tetraselenidoniobate (1/12/3)" ], "chemicalFormula": "Nb3Se12I", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.817153356176512, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1865.788746149365, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5625890519140624, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07420000000000027, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5625e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mnc", "name": "Space Group" }, { "scalars": 128, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb12Se48I4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -330.97017047, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23410.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23411", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23411" }, { "name": "ICSD", "value": "65117" }, { "name": "ICSD", "value": "37270" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23411" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium hexabromotellurate(IV)", "Dipotassium hexabromotellurate(IV) - phase II" ], "chemicalFormula": "K2TeBr6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4573661434161997, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 658.2094164008242, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0362278766666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012528290000002329, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1407, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.727777777777778e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mnc", "name": "Space Group" }, { "scalars": 128, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Te2Br12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.88067572, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23411.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23412", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23412" }, { "name": "ICSD", "value": "30629" }, { "name": "ICSD", "value": "74783" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23412" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Antimony(V) tetrachloride fluoride" ], "chemicalFormula": "SbCl4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5010049300233845, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 750.4489844118392, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4599763436216666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3761999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.166666666666667e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb4Cl16F4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.28056673, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23412.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23413", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23413" }, { "name": "ICSD", "value": "74338" }, { "name": "ICSD", "value": "97422" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23413" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth niobate - alpha", "Bismuth niobate(V)", "Bismutocolumbite" ], "chemicalFormula": "NbBiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.919627340354431, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 351.21270189376054, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.529780499166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005177783749999776, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9369, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.583333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnna", "name": "Space Group" }, { "scalars": 52, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb4Bi4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -184.44128464, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23413.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23414", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23414" }, { "name": "ICSD", "value": "201978" }, { "name": "ICSD", "value": "201979" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23414" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrascandium hexachloride nitride" ], "chemicalFormula": "Sc4NCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.727702854513198, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 494.9874609730781, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.315931128358182, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.09090909090909e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc8N2Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.54557724, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23414.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23415", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23415" }, { "name": "ICSD", "value": "26422" }, { "name": "ICSD", "value": "26423" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23415" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium iron triiodide" ], "chemicalFormula": "TlFeI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.081885956367648, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 699.9859340887372, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2985793795000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.034020530499999424, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.80000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl4Fe4I12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.51124835, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23415.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23416", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23416" }, { "name": "ICSD", "value": "73222" }, { "name": "ICSD", "value": "402399" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23416" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilithium tetrachlorozincate", "Dilithium tetrachlorozincate - HT" ], "chemicalFormula": "Li2ZnCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.471564523720656, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 594.1987490533498, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8623212136485712, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0009684282142856659, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6751000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li8Zn4Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.56612433, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23416.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23417", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23417" }, { "name": "ICSD", "value": "61201" }, { "name": "ICSD", "value": "152018" }, { "name": "ICSD", "value": "152017" }, { "name": "ICSD", "value": "151986" }, { "name": "ICSD", "value": "152019" }, { "name": "ICSD", "value": "152020" }, { "name": "ICSD", "value": "151993" }, { "name": "ICSD", "value": "151994" }, { "name": "ICSD", "value": "151995" }, { "name": "ICSD", "value": "151996" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23417" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium ditin pentaiodide", "Indium(I) ditin iodide" ], "chemicalFormula": "InSn2I5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.259985275619331, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 623.0260660498342, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.47044100375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022548960694444897, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4292000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In2Sn4I10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.19903556, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23417.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23418", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23418" }, { "name": "ICSD", "value": "26945" }, { "name": "ICSD", "value": "28159" }, { "name": "ICSD", "value": "27399" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23418" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimercury disulfide dichloride", "Mercury disulfide dichloride - alpha", "Mercury disulfide dichloride", "Corderoite" ], "chemicalFormula": "Hg3(SCl)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.241351030993517, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 392.0609605678809, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7472810656635718, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.932, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I2_13", "name": "Space Group" }, { "scalars": 199, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg6S4Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.15715567, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23418.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23419", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23419" }, { "name": "ICSD", "value": "2233" }, { "name": "ICSD", "value": "24029" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23419" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Antimony pentaoxide dichloride", "Tetraantimony dichloride pentaoxide" ], "chemicalFormula": "Sb4Cl2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.617281317776686, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 458.85407796187366, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6999665561609085, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6435, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb8Cl4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -117.74168397, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23419.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23420", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23420" }, { "name": "ICSD", "value": "22032" }, { "name": "ICSD", "value": "63194" }, { "name": "ICSD", "value": "16533" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23420" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Germanium phosphide iodide (9.5/2/2)", "Germanium phosphide iodide (38/8/8)" ], "chemicalFormula": "Ge19(PI)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.470406359864479, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1221.2844799883517, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08953930508818339, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0766000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43n", "name": "Space Group" }, { "scalars": 218, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ge38P8I8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -235.89340364, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23420.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23421", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23421" }, { "name": "ICSD", "value": "77273" }, { "name": "ICSD", "value": "87594" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23421" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium pentachlorodiytterbate(II)" ], "chemicalFormula": "Yb2LiCl5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.085426382809052, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 346.30745820570047, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6693637045374996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01886976000000118, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4787, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.79375e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li2Yb4Cl10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.1806154, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23421.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23425", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23425" }, { "name": "ICSD", "value": "26713" }, { "name": "ICSD", "value": "29033" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23425" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium hexachloroplumbate" ], "chemicalFormula": "Cs2PbCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5727152571683125, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 318.7154452709079, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7412827855066666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4904, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00024586666666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Pb1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.60602414, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23425.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23426", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23426" }, { "name": "ICSD", "value": "200051" }, { "name": "ICSD", "value": "26807" }, { "name": "ICSD", "value": "20069" }, { "name": "ICSD", "value": "88775" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23426" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibismuth tetraaluminium oxide", "Tetraaluminium dibismuth oxide", "Dibismuth tetraaluminate" ], "chemicalFormula": "Al4Bi2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.009408367614556, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 370.2076229453295, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8740279217499998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7529000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.016e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Al8Bi4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -207.93375267, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23426.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23427", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23427" }, { "name": "ICSD", "value": "87808" }, { "name": "ICSD", "value": "87809" }, { "name": "ICSD", "value": "87810" }, { "name": "ICSD", "value": "240210" }, { "name": "ICSD", "value": "163544" }, { "name": "ICSD", "value": "159929" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23427" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrabismuth trititanate", "Tetrabismuth tris(titanate)", "Tetrabismuth trititanium oxide" ], "chemicalFormula": "Ti3(BiO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.689444952916849, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 505.97850174165103, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.567636172631579, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.424899999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4063157894736843e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Aea2", "name": "Space Group" }, { "scalars": 41, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti6Bi8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -277.61803259, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23427.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2343", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2343" }, { "name": "ICSD", "value": "151362" }, { "name": "ICSD", "value": "104869" }, { "name": "ICSD", "value": "104870" }, { "name": "ICSD", "value": "642855" }, { "name": "ICSD", "value": "151368" }, { "name": "ICSD", "value": "181765" }, { "name": "ICSD", "value": "150957" }, { "name": "ICSD", "value": "642850" }, { "name": "ICSD", "value": "151388" }, { "name": "ICSD", "value": "158181" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2343" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium stannide", "Magnesium stannide (2/1)", "Magnesium tin (2/1)" ], "chemicalFormula": "Mg2Sn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.508688607726202, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 79.18667152448576, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19213740999999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 70.0, 26.0, 26.0, 0.0, 0.0, 0.0 ], [ 26.0, 70.0, 26.0, 0.0, 0.0, 0.0 ], [ 26.0, 26.0, 70.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 29.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 29.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 29.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.7, -4.7, -4.7, 0.0, 0.0, 0.0 ], [ -4.7, 17.7, -4.7, 0.0, 0.0, 0.0 ], [ -4.7, -4.7, 17.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 35.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 35.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 35.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg2Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.77316773, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2343.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23431", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23431" }, { "name": "ICSD", "value": "150305" }, { "name": "ICSD", "value": "38037" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23431" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cesium dicopper(I) iodide" ], "chemicalFormula": "CsCu2I3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.817213776578928, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 441.71812696590797, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6313579249999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004275199861109691, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9006000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 18.0, 6.0, 12.0, 0.0, 0.0, 0.0 ], [ 6.0, 11.0, 6.0, 0.0, 0.0, 0.0 ], [ 12.0, 6.0, 15.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 3.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 115.1, -12.8, -82.5, 0.0, 0.0, 0.0 ], [ -12.8, 122.4, -39.1, 0.0, 0.0, 0.0 ], [ -82.5, -39.1, 143.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 136.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 119.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 285.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.52, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cs2Cu4I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.79712978, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23431.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23432", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23432" }, { "name": "ICSD", "value": "35488" }, { "name": "ICSD", "value": "35489" }, { "name": "ICSD", "value": "35490" }, { "name": "ICSD", "value": "35491" }, { "name": "ICSD", "value": "35492" }, { "name": "ICSD", "value": "35493" }, { "name": "ICSD", "value": "85319" }, { "name": "ICSD", "value": "201514" }, { "name": "ICSD", "value": "201515" }, { "name": "ICSD", "value": "201516" }, { "name": "ICSD", "value": "201517" }, { "name": "ICSD", "value": "201518" }, { "name": "ICSD", "value": "201519" }, { "name": "ICSD", "value": "2350" }, { "name": "ICSD", "value": "155004" }, { "name": "ICSD", "value": "35487" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23432" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium-matlockite", "Barium chloride fluoride", "Barium fluoride chloride" ], "chemicalFormula": "BaClF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.354846155881517, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.25338821245617, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6032449364833337, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4426, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Cl2F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.82186764, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23432.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23434", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23434" }, { "name": "ICSD", "value": "54066" }, { "name": "ICSD", "value": "14107" }, { "name": "ICSD", "value": "80107" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23434" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper tetrachloroaluminate", "Copper bis(tetrachloroaluminate)" ], "chemicalFormula": "Al2CuCl8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9915940940604528, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 668.9084780654898, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.668872285552727, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5592999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09089955454545455, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Al4Cu2Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.96641761, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23434.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23435", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23435" }, { "name": "ICSD", "value": "153858" }, { "name": "ICSD", "value": "250330" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23435" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth telluride iodide (2/1/1)" ], "chemicalFormula": "Bi2TeI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.847440040620419, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 326.1524736928103, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2581123449999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023011102499999936, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0051000000000005485, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0001033875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi4Te2I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.91850598, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23435.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23436", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23436" }, { "name": "ICSD", "value": "25124" }, { "name": "ICSD", "value": "162158" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23436" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetracesium hexabromoplumbate(II)", "Tetracesium lead hexabromide" ], "chemicalFormula": "Cs4PbBr6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.000607698174285, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1011.3186453088451, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6076357627272726, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8959, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs8Pb2Br12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.16137024, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23436.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23438", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23438" }, { "name": "ICSD", "value": "68715" }, { "name": "ICSD", "value": "151896" }, { "name": "ICSD", "value": "68714" }, { "name": "ICSD", "value": "81315" }, { "name": "ICSD", "value": "172759" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23438" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Perovskite, double", "Barium bismuth(III) bismuth(V) oxide", "Barium bismuthate", "Dibarium bismuth(III) bismuth(V) oxide", "Barium bismuth oxide (1/1/3) - HT" ], "chemicalFormula": "BaBiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.545002122711734, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 173.56119585369495, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.22520572575, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023999884500001123, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Bi2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.27040981, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23438.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23440", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23440" }, { "name": "ICSD", "value": "63294" }, { "name": "ICSD", "value": "68015" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23440" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Catena-(hexayttrium dicarbide heptaiodide)", "Yttrium iodide carbide (6/7/2)" ], "chemicalFormula": "Y6C2I7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.10749018230812, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 470.05218044621637, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1014534685000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.032399999999999984, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.933333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y6C2I7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.41557399, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23440.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23442", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23442" }, { "name": "ICSD", "value": "33281" }, { "name": "ICSD", "value": "31357" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23442" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium cadmium trichloride", "Potassium cadmium chloride" ], "chemicalFormula": "KCdCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1322617873007994, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 546.8257479348206, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.813099518456, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5095, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Cd4Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.36117685, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23442.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23443", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23443" }, { "name": "ICSD", "value": "26420" }, { "name": "ICSD", "value": "26421" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23443" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium manganese triiodide" ], "chemicalFormula": "MnTlI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.844785090289913, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 727.3510351892047, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5299880577758614, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016611840499999975, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3903999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.00000881, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4Tl4I12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.93270591, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23443.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23444", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23444" }, { "name": "ICSD", "value": "25026" }, { "name": "ICSD", "value": "33884" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23444" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Arsenic(V) dichloride trifluoride", "Tetrachloroarsonium(V) hexafluoroarsenate(V)" ], "chemicalFormula": "AsCl2F3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6182638431743315, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 514.5320557137567, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8909825175150001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8569, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/n", "name": "Space Group" }, { "scalars": 85, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "As4Cl8F12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.09327206, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23444.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23445", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23445" }, { "name": "ICSD", "value": "78114" }, { "name": "ICSD", "value": "163387" }, { "name": "ICSD", "value": "166566" }, { "name": "ICSD", "value": "166567" }, { "name": "ICSD", "value": "161102" }, { "name": "ICSD", "value": "73787" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23445" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth diruthenate(IV)", "Dibismuth diruthenate(IV)" ], "chemicalFormula": "Bi2Ru2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.662440087400897, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 280.6772424319354, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.569765548522727, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13239999999999963, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00015634545454545456, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi4Ru4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -146.39826103, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23445.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23446", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23446" }, { "name": "ICSD", "value": "62488" }, { "name": "ICSD", "value": "49685" }, { "name": "ICSD", "value": "94334" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23446" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibismuth germanium oxide", "Dibismuth germanate" ], "chemicalFormula": "GeBi2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.774211162800295, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 243.75459716627546, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8825393939062494, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005495376770833005, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3222, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ge2Bi4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -97.22916038, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23446.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2345", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2345" }, { "name": "ICSD", "value": "96208" }, { "name": "ICSD", "value": "41269" }, { "name": "ICSD", "value": "180837" }, { "name": "ICSD", "value": "66736" }, { "name": "ICSD", "value": "82421" }, { "name": "ICSD", "value": "61269" }, { "name": "ICSD", "value": "27994" }, { "name": "ICSD", "value": "630047" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2345" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium oxide", "Dysprosium (III) oxide", "Dysprosium oxide - C" ], "chemicalFormula": "Dy2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.14428830162274, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 608.4048163565445, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.02927341675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9251000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia3", "name": "Space Group" }, { "scalars": 206, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy16O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -336.3553776, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2345.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23450", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23450" }, { "name": "ICSD", "value": "52340" }, { "name": "ICSD", "value": "83365" }, { "name": "ICSD", "value": "89510" }, { "name": "ICSD", "value": "83366" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23450" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium iodate(VII)" ], "chemicalFormula": "RbIO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7508061086687063, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 244.70629109090274, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1869104474999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0008006037500036811, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.494, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2I2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.07767274, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23450.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23451", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23451" }, { "name": "ICSD", "value": "26211" }, { "name": "ICSD", "value": "201964" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23451" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricesium dichromium nonabromide", "Cesium tri-mue-bromo-bis(tribromochromate(III))" ], "chemicalFormula": "Cs3Cr2Br9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9761846266421608, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1020.5363335279533, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2896885821428568, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3066, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42856130000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs6Cr4Br18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -109.1214569, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23451.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23452", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23452" }, { "name": "ICSD", "value": "1383" }, { "name": "ICSD", "value": "200031" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23452" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin bromide pentafluoride", "Tritin bromide pentafluoride" ], "chemicalFormula": "Sn3BrF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.85320553061215, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 726.7686167994175, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.287403557883333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0281000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5305555555555557e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn12Br4F20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.38837504, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23452.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23453", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23453" }, { "name": "ICSD", "value": "411219" }, { "name": "ICSD", "value": "94518" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23453" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraantimonidohexamercury hexabromoantimonate bromide", "Tetraantimonido(II)hexamercury hexabromoantimonate(III) bromide" ], "chemicalFormula": "Hg6Sb5Br7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.5930083414975575, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2389.347513427039, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.353315658333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9445000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg24Sb20Br28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.82630364, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23453.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23454", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23454" }, { "name": "ICSD", "value": "40480" }, { "name": "ICSD", "value": "150301" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23454" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium silver bromide", "Cesium silver bromide - beta" ], "chemicalFormula": "CsAgBr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.637018107060519, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 286.9005074643079, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0968215837499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012423951875000228, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0574, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Ag2Br4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.66533191, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23454.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23457", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23457" }, { "name": "ICSD", "value": "15365" }, { "name": "ICSD", "value": "27271" }, { "name": "ICSD", "value": "27272" }, { "name": "ICSD", "value": "109142" }, { "name": "ICSD", "value": "22201" }, { "name": "ICSD", "value": "76764" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23457" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexabromocyclo-triphosphazene", "Tris(dibromophosphazene)" ], "chemicalFormula": "PBr2N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6656939018606223, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1530.8248774641631, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4202109897021433, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003799337916665202, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0406, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "P12Br24N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -219.55832566, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23457.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2346", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2346" }, { "name": "ICSD", "value": "43361" }, { "name": "ICSD", "value": "44029" }, { "name": "ICSD", "value": "31062" }, { "name": "ICSD", "value": "29303" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2346" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickeline", "Nickel arsenide (1/1)" ], "chemicalFormula": "NiAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.674077907035341, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.82399152502981, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2836479425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004779565357142523, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 191.0, 121.0, 97.0, 0.0, 0.0, -0.0 ], [ 121.0, 191.0, 97.0, 0.0, 0.0, -0.0 ], [ 97.0, 97.0, 202.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 54.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 54.0, 0.0 ], [ -0.0, -0.0, -0.0, 0.0, 0.0, 35.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.4, -4.9, -2.2, 0.0, 0.0, 0.0 ], [ -4.9, 9.4, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, -2.2, 7.1, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 18.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.5, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 28.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 135.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 135.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 135.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.00500526, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2346.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23465", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23465" }, { "name": "ICSD", "value": "26704" }, { "name": "ICSD", "value": "29031" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23465" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium hexachlorotellurate(IV)" ], "chemicalFormula": "Cs2TeCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.146728010406986, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 319.85625467921767, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7164727043955557, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7815000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.288888888888889e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Te1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.82500517, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23465.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23467", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23467" }, { "name": "ICSD", "value": "93792" }, { "name": "ICSD", "value": "151987" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23467" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium ditin bromide" ], "chemicalFormula": "CsSn2Br5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.273186284265158, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 598.3162216643767, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0742377993749996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4489, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Sn4Br10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.22744415, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23467.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2347", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2347" }, { "name": "ICSD", "value": "611024" }, { "name": "ICSD", "value": "611033" }, { "name": "ICSD", "value": "611040" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2347" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel arsenide (1/1)" ], "chemicalFormula": "NiAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.279516558379293, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.958143621233184, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05199678750000025, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3404242953571428, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.75e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ni2As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.66242634, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2347.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23471", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23471" }, { "name": "ICSD", "value": "76275" }, { "name": "ICSD", "value": "8055" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23471" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium hexachlororuthenate(IV)" ], "chemicalFormula": "K2RuCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.681497094675073, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 242.73965689733083, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5926390471733332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22222223333333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Ru1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.32149785, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23471.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23472", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23472" }, { "name": "ICSD", "value": "249357" }, { "name": "ICSD", "value": "156662" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23472" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver(I) hexachlororhenate(IV)", "Rhenium(IV) bis(trichloroargentate)" ], "chemicalFormula": "Re(AgCl3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.314389950125257, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 236.5732327711168, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.933140627173334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8258, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333236666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Re1Ag2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.0283006, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23472.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23474", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23474" }, { "name": "ICSD", "value": "171229" }, { "name": "ICSD", "value": "200110" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23474" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pavonite 4P", "Silver tribismuth sulfide" ], "chemicalFormula": "AgBi3S5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.44978947929984, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 460.915977334299, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6796549211458343, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5219999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ag2Bi6S10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.83743194, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23474.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23475", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23475" }, { "name": "ICSD", "value": "26712" }, { "name": "ICSD", "value": "29029" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23475" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium hexachloroplumbate" ], "chemicalFormula": "Rb2PbCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.371127823399658, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 291.0406993774347, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6972033332844443, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.254, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Pb1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.42880477, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23475.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23476", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23476" }, { "name": "ICSD", "value": "50937" }, { "name": "ICSD", "value": "38044" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23476" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Heptacadmium tetraphosphide(-II) hexachloride", "Cadmium phosphide chloride (7/4/6)" ], "chemicalFormula": "Cd7(P2Cl3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.179314516084362, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1785.5549706826614, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8572301202612326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7985, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cd28P16Cl24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -200.46883361, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23476.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2348", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2348" }, { "name": "ICSD", "value": "612512" }, { "name": "ICSD", "value": "108025" }, { "name": "ICSD", "value": "612511" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2348" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gold zirconium (1/2)" ], "chemicalFormula": "Zr2Au", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.78663793721196, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.37682307867469, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.418521526666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3333333333333334e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 177.0, 76.0, 106.0, -0.0, 0.0, 0.0 ], [ 76.0, 177.0, 106.0, -0.0, 0.0, 0.0 ], [ 106.0, 106.0, 149.0, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 67.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 67.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 39.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.8, -0.1, -6.9, 0.0, 0.0, 0.0 ], [ -0.1, 9.8, -6.9, 0.0, 0.0, 0.0 ], [ -6.9, -6.9, 16.5, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 14.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 25.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.98, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr2Au1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.62764832, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2348.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23481", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23481" }, { "name": "ICSD", "value": "150298" }, { "name": "ICSD", "value": "65251" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23481" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricesium dicopper(I) iodide", "Tricesium tri-mue-iodo-diiododicuprate(I)" ], "chemicalFormula": "Cs3Cu2I5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.281339663028105, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1800.1601832109518, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0189916387499998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5112, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs12Cu8I20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.19872819, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23481.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23482", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23482" }, { "name": "ICSD", "value": "28166" }, { "name": "ICSD", "value": "28164" }, { "name": "ICSD", "value": "28165" }, { "name": "ICSD", "value": "172758" }, { "name": "ICSD", "value": "151895" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23482" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium bismuth hexaoxobismuthate", "Barium bismuth oxide (1/1/3) - HT", "Dibarium bismuth(III) bismuth(V) oxide", "Perovskite, double" ], "chemicalFormula": "BaBiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.595416137213405, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.4091962151464, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2474861877500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0017194224999999008, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Bi2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.49321443, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23482.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23483", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23483" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23483" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Rb2CrCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4179289055980375, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 854.3039184099217, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4783044282914284, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4187465171428575, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5714285857142858, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4Cr2Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.86563141, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23483.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23484", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23484" }, { "name": "ICSD", "value": "37451" }, { "name": "ICSD", "value": "56467" }, { "name": "ICSD", "value": "417366" }, { "name": "ICSD", "value": "417369" }, { "name": "ICSD", "value": "37450" }, { "name": "ICSD", "value": "417367" }, { "name": "ICSD", "value": "37452" }, { "name": "ICSD", "value": "6061" }, { "name": "ICSD", "value": "37453" }, { "name": "ICSD", "value": "26161" }, { "name": "ICSD", "value": "417363" }, { "name": "ICSD", "value": "56468" }, { "name": "ICSD", "value": "56469" }, { "name": "ICSD", "value": "56470" }, { "name": "ICSD", "value": "56471" }, { "name": "ICSD", "value": "417368" }, { "name": "ICSD", "value": "417364" }, { "name": "ICSD", "value": "417370" }, { "name": "ICSD", "value": "417371" }, { "name": "ICSD", "value": "417365" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23484" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicaesium gold(I) gold(III) hexachloride", "Dicesium gold hexachloroaurate", "Dicesium gold gold(III) chloride" ], "chemicalFormula": "CsAuCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.429147540767412, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 327.09616560955914, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4078012849560002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8098, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9339999999999997e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Au2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.86079751, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23484.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23485", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23485" }, { "name": "ICSD", "value": "25592" }, { "name": "ICSD", "value": "6069" }, { "name": "ICSD", "value": "150343" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23485" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Disilver tetraiodomercurate - beta", "Disilver mercury iodide - beta", "Silver tetraiodomercurate - beta" ], "chemicalFormula": "Ag2HgI4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.456796479975969, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 281.1622979536299, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30195567714285715, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2205999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6428571428571429e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 16.0, 11.0, 8.0, -0.0, -0.0, 0.0 ], [ 11.0, 16.0, 8.0, 0.0, 0.0, -0.0 ], [ 8.0, 8.0, 13.0, -0.0, -0.0, -0.0 ], [ -0.0, 0.0, -0.0, 7.0, -0.0, 0.0 ], [ -0.0, 0.0, -0.0, -0.0, 7.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, -0.0, 9.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 124.2, -66.9, -34.1, 0.0, 0.0, -2.7 ], [ -66.9, 124.2, -34.1, -0.0, -0.0, 2.7 ], [ -34.1, -34.1, 116.2, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 142.6, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, 0.0, 142.6, 0.0 ], [ -2.7, 2.7, -0.0, -0.0, 0.0, 112.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, -0.71429, 0.85714 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.143885, 0.03381, 0.0 ], [ 0.0, 0.0, 0.0, -0.03381, -0.143885, 0.0 ], [ 0.02475, -0.02475, 0.0, 0.0, 0.0, -0.16243 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.089257, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Ag2Hg1I4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.15708743, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23485.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23486", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23486" }, { "name": "ICSD", "value": "15010" }, { "name": "ICSD", "value": "60261" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23486" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium nickel chloride", "Rubidium nickel trichloride" ], "chemicalFormula": "RbNiCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2464039023695075, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 256.28267776112045, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.514793820956, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7213999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Ni2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.15604199, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23486.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23487", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23487" }, { "name": "ICSD", "value": "61176" }, { "name": "ICSD", "value": "61177" }, { "name": "ICSD", "value": "47134" }, { "name": "ICSD", "value": "20198" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23487" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium iodate(V)", "Potassium iodate(V) - at 10 K", "Potassium iodate(V) - III" ], "chemicalFormula": "KIO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8227842488920345, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 371.8304949276143, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3865853862500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7768000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4I4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.00236603, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23487.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23488", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23488" }, { "name": "ICSD", "value": "152032" }, { "name": "ICSD", "value": "49524" }, { "name": "ICSD", "value": "151992" }, { "name": "ICSD", "value": "152029" }, { "name": "ICSD", "value": "152030" }, { "name": "ICSD", "value": "152031" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23488" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentathallium diselenide iodide" ], "chemicalFormula": "Tl5Se2I", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.850275601547513, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 552.8198882399862, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4507087933984373, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7101999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1625e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl10Se4I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.87454002, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23488.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23489", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23489" }, { "name": "ICSD", "value": "89509" }, { "name": "ICSD", "value": "83375" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23489" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium iodate(VII) - beta", "Cesium iodate(VII)" ], "chemicalFormula": "CsIO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8941889507437697, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 552.3049855347291, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1910445137499994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5288, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs4I4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -105.81557167, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23489.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2349", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2349" }, { "name": "ICSD", "value": "2835" }, { "name": "ICSD", "value": "102086" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2349" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium cadmium (1/3)", "Cadmium yttrium (3/1)" ], "chemicalFormula": "YCd3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.346116730135806, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 192.6514843610712, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30064860875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 64.0, 49.0, 46.0, 0.0, 0.0, 0.0 ], [ 49.0, 89.0, 28.0, 0.0, 0.0, 0.0 ], [ 46.0, 28.0, 109.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 25.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 38.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 23.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 36.5, -16.7, -11.0, 0.0, 0.0, 0.0 ], [ -16.7, 19.9, 1.9, 0.0, 0.0, 0.0 ], [ -11.0, 1.9, 13.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 40.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 43.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y2Cd6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.82777157, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2349.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23492", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23492" }, { "name": "ICSD", "value": "422385" }, { "name": "ICSD", "value": "422386" }, { "name": "ICSD", "value": "68430" }, { "name": "ICSD", "value": "422387" }, { "name": "ICSD", "value": "27153" }, { "name": "ICSD", "value": "180370" }, { "name": "ICSD", "value": "180371" }, { "name": "ICSD", "value": "97588" }, { "name": "ICSD", "value": "180373" }, { "name": "ICSD", "value": "180374" }, { "name": "ICSD", "value": "180372" }, { "name": "ICSD", "value": "422388" }, { "name": "ICSD", "value": "422389" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23492" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth silicon oxide (12/1/20)", "Dodecabismuth silicon oxide", "Sillenite", "Bismuth silicon oxide (24/2/40)", "Disilicon tetracosabismuth oxide" ], "chemicalFormula": "Si(Bi3O5)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.817572661329539, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 537.8158855475116, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.810734493484848, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006948071363638064, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3477999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I23", "name": "Space Group" }, { "scalars": 197, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Si1Bi12O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -196.43633859, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23492.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23493", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23493" }, { "name": "ICSD", "value": "16665" }, { "name": "ICSD", "value": "20033" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23493" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium(IV) iodate" ], "chemicalFormula": "Ce(IO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.913361233581957, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 567.5946745424058, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3520580602941175, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4876, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/n", "name": "Space Group" }, { "scalars": 86, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2I8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -171.60076314, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23493.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23494", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23494" }, { "name": "ICSD", "value": "167355" }, { "name": "ICSD", "value": "75389" }, { "name": "ICSD", "value": "62302" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23494" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth titanium oxide (24/2/40)", "Bismuth titanium oxide (12/1/20)", "Bismuth titano oxide (12/1/20)" ], "chemicalFormula": "Ti(Bi3O5)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.690230278297593, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 549.4766475663139, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8289619873232315, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007710339015147838, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3129999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I23", "name": "Space Group" }, { "scalars": 197, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti1Bi12O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -199.5106179, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23494.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23495", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23495" }, { "name": "ICSD", "value": "72930" }, { "name": "ICSD", "value": "78450" }, { "name": "ICSD", "value": "99702" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23495" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetrabromozincate", "Dipotassium tetrabromozincate", "Dipotassium tetrabromozincate - P" ], "chemicalFormula": "K2ZnBr4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.101154979917323, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 496.07162546155655, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4288807607142857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0009544749999994551, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6561, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9142857142857146e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Zn2Br8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.97635025, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23495.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23496", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23496" }, { "name": "ICSD", "value": "14202" }, { "name": "ICSD", "value": "150308" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23496" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium catena-triiododiargentate", "Cesium disilver(I) iodide" ], "chemicalFormula": "CsAg2I3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.6751228027843625, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1036.2275822143454, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7178722674999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0021208908333338883, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2789, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3445833333333332e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs4Ag8I12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.5339861, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23496.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23497", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23497" }, { "name": "ICSD", "value": "69034" }, { "name": "ICSD", "value": "402062" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23497" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium tetraiodozincate" ], "chemicalFormula": "Li2ZnI4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.234199807544536, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 920.6793090718052, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9441633067857141, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02632299883928546, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1982, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.2142857142857145e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li8Zn4I16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.10103515, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23497.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23498", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23498" }, { "name": "ICSD", "value": "75362" }, { "name": "ICSD", "value": "35375" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23498" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium selenide tribromide", "Niobium diselenide hexabromide" ], "chemicalFormula": "NbSeBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.01949302755002, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 680.1274830907744, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8476130247187499, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7308999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8349999999999998e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb4Se4Br12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.92252298, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23498.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23499", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23499" }, { "name": "ICSD", "value": "1668" }, { "name": "ICSD", "value": "6058" }, { "name": "ICSD", "value": "26111" }, { "name": "ICSD", "value": "604" }, { "name": "ICSD", "value": "23991" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23499" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium hexachlorostannate" ], "chemicalFormula": "K2SnCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.534964856015024, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 268.32624116467247, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8458083521733333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007379644999999879, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4635, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Sn1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.34272962, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23499.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-235", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-235" }, { "name": "ICSD", "value": "4025" }, { "name": "ICSD", "value": "41966" }, { "name": "ICSD", "value": "41967" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-235" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sulfur nitride (1/1) - beta", "Sulfur nitride (1/1)" ], "chemicalFormula": "SN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8181604560382643, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 168.3104497241923, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017610113028749375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12214766721749992, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "S4N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.52668199, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-235.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2350", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2350" }, { "name": "ICSD", "value": "641824" }, { "name": "ICSD", "value": "44710" }, { "name": "ICSD", "value": "641799" }, { "name": "ICSD", "value": "641832" }, { "name": "ICSD", "value": "641804" }, { "name": "ICSD", "value": "641810" }, { "name": "ICSD", "value": "29394" }, { "name": "ICSD", "value": "641811" }, { "name": "ICSD", "value": "641816" }, { "name": "ICSD", "value": "641817" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2350" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum sulfide (1/1)", "Lanthanum(II) sulfide" ], "chemicalFormula": "LaS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.5905100597074, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 50.78304425616614, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.502696990781251, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.95e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 191.0, 24.0, 24.0, 0.0, 0.0, 0.0 ], [ 24.0, 191.0, 24.0, 0.0, 0.0, 0.0 ], [ 24.0, 24.0, 191.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 22.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.4, -0.6, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, 5.4, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, -0.6, 5.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 44.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 44.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 44.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La1S1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.39558478, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2350.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23503", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23503" }, { "name": "ICSD", "value": "154092" }, { "name": "ICSD", "value": "154093" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23503" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium hexachloroindate" ], "chemicalFormula": "Na3InCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.459324922018599, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 535.4416491749985, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8999300989560002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7822999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31c", "name": "Space Group" }, { "scalars": 163, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na6In2Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.36502849, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23503.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23504", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23504" }, { "name": "ICSD", "value": "152024" }, { "name": "ICSD", "value": "152021" }, { "name": "ICSD", "value": "152022" }, { "name": "ICSD", "value": "152023" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23504" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium(I) distrontium iodide" ], "chemicalFormula": "Sr2InI5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.720866447505293, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 650.4321500465751, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3608471181250001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04596751500000007, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7625000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4In2I10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.14309875, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23504.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23505", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23505" }, { "name": "ICSD", "value": "38346" }, { "name": "ICSD", "value": "65118" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23505" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium hexabromotellurate - phase I", "Dipotassium hexabromotellurate(IV) - alpha, HT" ], "chemicalFormula": "K2TeBr6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.48244725927495, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 326.734445938995, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.025623111111111, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023133055555558002, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9579, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Te1Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.34489497, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23505.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23507", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23507" }, { "name": "ICSD", "value": "61200" }, { "name": "ICSD", "value": "152013" }, { "name": "ICSD", "value": "152014" }, { "name": "ICSD", "value": "152015" }, { "name": "ICSD", "value": "152016" }, { "name": "ICSD", "value": "151985" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23507" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium(I) ditin bromide", "Indium ditin pentabromide" ], "chemicalFormula": "InSn2Br5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.72820157530887, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 528.0330790852846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.756737179375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005164994999998562, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.305, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00048155, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In2Sn4Br10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.87932977, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23507.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23508", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23508" }, { "name": "ICSD", "value": "15145" }, { "name": "ICSD", "value": "55013" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23508" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium tetrachlorocuprate", "Dirubidium copper chloride" ], "chemicalFormula": "Rb2CuCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.988690215197009, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 418.1431486916529, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.68524388972, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00887455607142984, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16019999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14285702142857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4Cu2Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.68329805, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23508.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2351", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2351" }, { "name": "ICSD", "value": "105824" }, { "name": "ICSD", "value": "105825" }, { "name": "ICSD", "value": "649796" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2351" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Platinum thulium (3/1)" ], "chemicalFormula": "TmPt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 18.263129549806155, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 68.57288899863123, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0757142537499993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.75e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm1Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.94734801, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2351.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23513", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23513" }, { "name": "ICSD", "value": "48137" }, { "name": "ICSD", "value": "31114" }, { "name": "ICSD", "value": "280459" }, { "name": "ICSD", "value": "280460" }, { "name": "ICSD", "value": "280461" }, { "name": "ICSD", "value": "280462" }, { "name": "ICSD", "value": "280463" }, { "name": "ICSD", "value": "280464" }, { "name": "ICSD", "value": "280465" }, { "name": "ICSD", "value": "280466" }, { "name": "ICSD", "value": "280467" }, { "name": "ICSD", "value": "280468" }, { "name": "ICSD", "value": "2582" }, { "name": "ICSD", "value": "2583" }, { "name": "ICSD", "value": "68765" }, { "name": "ICSD", "value": "68766" }, { "name": "ICSD", "value": "52039" }, { "name": "ICSD", "value": "280458" }, { "name": "ICSD", "value": "52033" }, { "name": "ICSD", "value": "52034" }, { "name": "ICSD", "value": "52035" }, { "name": "ICSD", "value": "52036" }, { "name": "ICSD", "value": "52037" }, { "name": "ICSD", "value": "52038" }, { "name": "ICSD", "value": "82375" }, { "name": "ICSD", "value": "82376" }, { "name": "ICSD", "value": "36304" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23513" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dipotassium hexachloroplatinate", "Potassium hexachloroplatinate", "Dipotassium hexachloroplatinate(IV)" ], "chemicalFormula": "K2PtCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.236572167537984, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 249.34391976354397, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5991139543955555, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8478, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 19.0, 9.0, 9.0, 0.0, -0.0, 0.0 ], [ 9.0, 19.0, 9.0, 0.0, 0.0, -0.0 ], [ 9.0, 9.0, 19.0, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 7.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 7.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 7.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 77.7, -25.5, -25.5, -0.0, 0.0, -0.0 ], [ -25.5, 77.7, -25.5, -0.0, -0.0, 0.0 ], [ -25.5, -25.5, 77.7, 0.0, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, 136.3, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, 136.3, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, -0.0, 136.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K2Pt1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.16775784, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23513.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23514", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23514" }, { "name": "ICSD", "value": "25575" }, { "name": "ICSD", "value": "23631" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23514" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Bismuth sulfide iodide" ], "chemicalFormula": "BiSI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.90274112416425, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 414.0415900068117, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6288141780208333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0028270824999991895, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8668999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3983333333333335e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.0, 5.0, 1.0, 0.0, 0.0, 0.0 ], [ 5.0, 6.0, 3.0, 0.0, 0.0, 0.0 ], [ 1.0, 3.0, 45.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 3.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 111.8, -99.2, 5.9, 0.0, 0.0, 0.0 ], [ -99.2, 276.7, -19.8, 0.0, 0.0, 0.0 ], [ 5.9, -19.8, 23.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 394.5, 0.0, 0.0 ], [ -0.0, -0.0, -0.0, -0.0, -4760.3, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 196.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -22.04, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Bi4S4I4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.01033972, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23514.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23515", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23515" }, { "name": "ICSD", "value": "419658" }, { "name": "ICSD", "value": "660" }, { "name": "ICSD", "value": "419685" }, { "name": "ICSD", "value": "71303" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23515" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium tetrachlorocobaltate(II)", "Dipotassium tetrachlorocobaltate - high", "Dipotassium tetrachlorocobaltate(II) - III", "Dipotassium tetrachlorocobaltate" ], "chemicalFormula": "K2CoCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2104767197856763, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2514.536542159179, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7286281074580954, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8938, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4285709738095238, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K24Co12Cl48", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -317.08385261, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23515.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23516", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23516" }, { "name": "ICSD", "value": "96610" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23516" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicopper oxide dichloride", "Melanothallite" ], "chemicalFormula": "Cu2Cl2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.768956405920318, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 188.5673239067537, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8999050985540002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01255016799999975, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02142297, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu4Cl4O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.87618013, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23516.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23517", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23517" }, { "name": "ICSD", "value": "161482" }, { "name": "ICSD", "value": "6067" }, { "name": "ICSD", "value": "161483" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23517" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium triiodoplumbate(II)", "Rubidium triiodoplumbate" ], "chemicalFormula": "RbPbI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.866515806544256, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 919.0770171722493, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0172126239999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4562, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4Pb4I12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.23498792, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23517.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23519", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23519" }, { "name": "ICSD", "value": "37088" }, { "name": "ICSD", "value": "20068" }, { "name": "ICSD", "value": "250413" }, { "name": "ICSD", "value": "248244" }, { "name": "ICSD", "value": "248245" }, { "name": "ICSD", "value": "248246" }, { "name": "ICSD", "value": "248247" }, { "name": "ICSD", "value": "248248" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23519" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibismuth tetragallium oxide", "Bismuth gallium oxide (2/4/9)" ], "chemicalFormula": "Ga4Bi2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.8501507401210695, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 407.65813404479275, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.088781670750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8782, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ga8Bi4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.63902694, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23519.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2352", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2352" }, { "name": "ICSD", "value": "180570" }, { "name": "ICSD", "value": "60435" }, { "name": "ICSD", "value": "644917" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2352" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Disodium oxide", "Sodium oxide" ], "chemicalFormula": "Na2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3503498835820245, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 43.78856121808384, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4542243704166662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8736000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 102.0, 18.0, 18.0, 0.0, 0.0, 0.0 ], [ 18.0, 102.0, 18.0, 0.0, 0.0, 0.0 ], [ 18.0, 18.0, 102.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 10.4, -1.5, -1.5, 0.0, 0.0, 0.0 ], [ -1.5, 10.4, -1.5, 0.0, 0.0, 0.0 ], [ -1.5, -1.5, 10.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 41.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 41.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na2O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.2216075, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2352.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23520", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23520" }, { "name": "ICSD", "value": "152000" }, { "name": "ICSD", "value": "151991" }, { "name": "ICSD", "value": "152025" }, { "name": "ICSD", "value": "152026" }, { "name": "ICSD", "value": "152027" }, { "name": "ICSD", "value": "152028" }, { "name": "ICSD", "value": "151997" }, { "name": "ICSD", "value": "151998" }, { "name": "ICSD", "value": "151999" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23520" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium(I) dilead iodide" ], "chemicalFormula": "InPb2I5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.114254456950518, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 632.1085125649038, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5713046912499999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05645377500000004, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8602999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In2Pb4I10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.57516632, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23520.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23521", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23521" }, { "name": "ICSD", "value": "9857" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23521" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirrubidium tetrachlorochromate(II)" ], "chemicalFormula": "Rb2CrCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2264626860576686, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 187.71985575931194, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4310559804342857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46599496500000015, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5714285571428571, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Cr1Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.60207657, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23521.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23522", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23522" }, { "name": "ICSD", "value": "411952" }, { "name": "ICSD", "value": "411951" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23522" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium zinc chloride - II" ], "chemicalFormula": "BaZnCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2053097371773465, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 713.9844958091829, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.24470464384, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006518185833333412, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5948, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.5583333333333335e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Zn4Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.73038876, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23522.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23526", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23526" }, { "name": "ICSD", "value": "413444" }, { "name": "ICSD", "value": "35111" }, { "name": "ICSD", "value": "170089" }, { "name": "ICSD", "value": "51727" }, { "name": "ICSD", "value": "1137" }, { "name": "ICSD", "value": "36317" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23526" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium chlorate(VII)", "Potassium perchlorate" ], "chemicalFormula": "KClO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.374709994297047, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 387.52663098104347, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2010715459599997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.539, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Cl4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -105.96849403, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23526.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23533", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23533" }, { "name": "ICSD", "value": "26769" }, { "name": "ICSD", "value": "68764" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23533" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium hexachloroosmate(IV)" ], "chemicalFormula": "K2OsCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.216907409168789, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 248.36255238549694, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5485599305066668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2222222222222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Os1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.8753526, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23533.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23534", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23534" }, { "name": "ICSD", "value": "151984" }, { "name": "ICSD", "value": "152009" }, { "name": "ICSD", "value": "152010" }, { "name": "ICSD", "value": "152011" }, { "name": "ICSD", "value": "152012" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23534" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium ditin iodide" ], "chemicalFormula": "KSn2I5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.643445182823793, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 651.5931160484408, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7319786743750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014304993958333068, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5097999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Sn4I10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.13829607, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23534.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23535", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23535" }, { "name": "ICSD", "value": "78449" }, { "name": "ICSD", "value": "72931" }, { "name": "ICSD", "value": "99703" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23535" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium tetrabromozincate - LT", "Dipotassium tetrabromozincate - F", "Dipotassium tetrabromozincate" ], "chemicalFormula": "K2ZnBr4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.075016048700675, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 500.28844315977625, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4298352357142856, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6745, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.135714285714285e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Zn2Br8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.9897129, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23535.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23536", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23536" }, { "name": "ICSD", "value": "32662" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23536" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dichlorotriiodine(I) hexachloroantimonate" ], "chemicalFormula": "SbI3Cl8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7752368654739987, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 470.35457089870687, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.81127843634, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1884000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb1I3Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.44765635, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23536.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23538", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23538" }, { "name": "ICSD", "value": "4063" }, { "name": "ICSD", "value": "10134" }, { "name": "ICSD", "value": "10135" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23538" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium iron chloride", "Potassium iron trichloride" ], "chemicalFormula": "KFeCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.712300744678979, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 492.96937987808826, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5567530484559995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04272020416666855, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0477000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.80000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Fe4Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.42095561, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23538.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23539", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23539" }, { "name": "ICSD", "value": "152001" }, { "name": "ICSD", "value": "152002" }, { "name": "ICSD", "value": "152003" }, { "name": "ICSD", "value": "152004" }, { "name": "ICSD", "value": "151982" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23539" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium ditin chloride" ], "chemicalFormula": "KSn2Cl5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1936834707997694, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 471.8844796232233, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6271864601624997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0071, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Sn4Cl10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.80953801, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23539.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2354", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2354" }, { "name": "ICSD", "value": "639277" }, { "name": "ICSD", "value": "104357" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2354" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Mercury titanium (1/3)" ], "chemicalFormula": "Ti3Hg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.138605846636919, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 140.45220091204862, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10023817375000021, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.625e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 232.0, 62.0, 62.0, 0.0, 0.0, 0.0 ], [ 62.0, 232.0, 62.0, 0.0, 0.0, 0.0 ], [ 62.0, 62.0, 232.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 58.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 58.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 58.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.9, -1.0, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, 4.9, -1.0, 0.0, 0.0, 0.0 ], [ -1.0, -1.0, 4.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti6Hg2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.79811731, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2354.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23541", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23541" }, { "name": "ICSD", "value": "152008" }, { "name": "ICSD", "value": "152007" }, { "name": "ICSD", "value": "152005" }, { "name": "ICSD", "value": "152006" }, { "name": "ICSD", "value": "151983" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23541" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium ditin bromide" ], "chemicalFormula": "KSn2Br5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.151288011679978, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 540.8383644199989, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0399630656249998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3617999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Sn4Br10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.16560173, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23541.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23543", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23543" }, { "name": "ICSD", "value": "28232" }, { "name": "ICSD", "value": "38605" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23543" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury bromide - mercury oxide (1/4)", "Mercury tetrakis(oxomercury) dibromide" ], "chemicalFormula": "Hg5(BrO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.812156742834196, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 462.3329974268107, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6059059486363636, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25020000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg10Br4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.74879784, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23543.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23544", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23544" }, { "name": "ICSD", "value": "94498" }, { "name": "ICSD", "value": "412591" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23544" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrabismuth pentaoxide dibromide" ], "chemicalFormula": "Bi4Br2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.65410365328571, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 933.5049372571232, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5319429819318189, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5121, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2159090909090908e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi16Br8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -227.22500174, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23544.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23546", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23546" }, { "name": "ICSD", "value": "71472" }, { "name": "ICSD", "value": "71473" }, { "name": "ICSD", "value": "78683" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23546" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium hexaiodouranate(IV)" ], "chemicalFormula": "Na2UI6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.329654113144505, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 400.95257206797294, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0499508949999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22222532222222224, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2U1I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.48394826, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23546.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23547", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23547" }, { "name": "ICSD", "value": "87084" }, { "name": "ICSD", "value": "410679" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23547" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Heptabarium dichloride dodecafluoride", "Heptabarium dodecafluoride dichloride" ], "chemicalFormula": "Ba7(ClF6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.8976476953985975, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 427.26042318907577, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.997676873847619, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018002358571427735, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0482, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6", "name": "Space Group" }, { "scalars": 174, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba7Cl2F12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -116.99310321, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23547.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23548", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23548" }, { "name": "ICSD", "value": "89432" }, { "name": "ICSD", "value": "91777" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23548" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver bismuthate(V)", "Silver bismuthate" ], "chemicalFormula": "AgBiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.84711378899326, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 154.4115015770732, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0224972457500001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.046556350000002134, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ag2Bi2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.05319949, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23548.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23549", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23549" }, { "name": "ICSD", "value": "295" }, { "name": "ICSD", "value": "412831" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23549" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribismuth pentaborate", "Tribismuth oxide bicyclo-undecaoxopentaborate" ], "chemicalFormula": "Bi3B5O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.923382181215405, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 978.9219521928077, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4516452022916675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.283, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi12B20O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -579.48954359, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23549.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2355", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2355" }, { "name": "ICSD", "value": "60168" }, { "name": "ICSD", "value": "43559" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2355" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Molybdenum(III) nitride - delta'", "Molybdenum(III) nitride - delta\"" ], "chemicalFormula": "MoN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.370981344913064, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 198.1508469957079, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3185556438100008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8668890093750008, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.704375e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -162.0, 649.0, 144.0, 0.0, 0.0, 0.0 ], [ 649.0, -162.0, 144.0, 0.0, 0.0, 0.0 ], [ 144.0, 144.0, 516.0, 0.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, -32.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, -32.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, -406.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 0.6, 1.8, -0.7, -0.0, 0.0, 0.0 ], [ 1.8, 0.6, -0.7, -0.0, 0.0, 0.0 ], [ -0.7, -0.7, 2.3, 0.0, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, -31.0, -0.0, -0.0 ], [ 0.0, 0.0, -0.0, -0.0, -31.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 0.0, -2.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 226.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 223.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 230.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": -144.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.72, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mo8N8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -129.42135176, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2355.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23550", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23550" }, { "name": "ICSD", "value": "16700" }, { "name": "ICSD", "value": "10326" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23550" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetrafluorobromate(III)" ], "chemicalFormula": "KBrF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8895066096853896, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 224.1201328662663, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9941862674600002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2009, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Br2F8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.750449, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23550.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23552", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23552" }, { "name": "ICSD", "value": "418521" }, { "name": "ICSD", "value": "417487" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23552" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium(III) iodate(V)", "Erbium tris(iodate) - beta" ], "chemicalFormula": "Er(IO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.609706822024568, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 819.3213575024611, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5056377758653847, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.461, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4I12O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -267.1970639, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23552.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23553", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23553" }, { "name": "ICSD", "value": "65522" }, { "name": "ICSD", "value": "77138" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23553" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibismuth catena-germanate - HT", "Dibismuth germanate - Cd-doted" ], "chemicalFormula": "GeBi2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.688238347022387, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 492.9607082246275, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.85753623328125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.030498537395832415, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3808999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ge4Bi8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -193.65821962, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23553.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23556", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23556" }, { "name": "ICSD", "value": "2241" }, { "name": "ICSD", "value": "9491" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23556" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium heptachlorodimanganate(II)" ], "chemicalFormula": "Rb3Mn2Cl7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.966281381053016, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 343.9724094247299, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8908888646315516, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0016422429166560448, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2397000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8333334583333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb3Mn2Cl7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.68241182, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23556.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23558", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23558" }, { "name": "ICSD", "value": "415958" }, { "name": "ICSD", "value": "415959" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23558" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disilver bismuth(III,V) trioxide" ], "chemicalFormula": "Ag2BiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.217744589879745, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 382.0813107320007, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.934967459791667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3843000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.625e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnn2", "name": "Space Group" }, { "scalars": 34, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ag8Bi4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -111.42261366, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23558.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23559", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23559" }, { "name": "ICSD", "value": "416802" }, { "name": "ICSD", "value": "417356" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23559" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium(III) iodate", "Indium tris(iodate(V)) - beta" ], "chemicalFormula": "In(IO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.032243941721112, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 422.06134793760725, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0521640243269237, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005138150384614626, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0681, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In2I6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.11202799, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23559.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23560", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23560" }, { "name": "ICSD", "value": "86276" }, { "name": "ICSD", "value": "108872" }, { "name": "ICSD", "value": "201356" }, { "name": "ICSD", "value": "260560" }, { "name": "ICSD", "value": "156438" }, { "name": "ICSD", "value": "156439" }, { "name": "ICSD", "value": "39227" }, { "name": "ICSD", "value": "39231" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23560" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tetrabismuth tris(germanate)", "Bismuth germanate" ], "chemicalFormula": "Ge3(BiO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.825362686014007, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 606.1968002256685, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9480786607894742, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4880999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 109.0, 22.0, 22.0, 0.0, 0.0, 0.0 ], [ 22.0, 109.0, 22.0, 0.0, 0.0, 0.0 ], [ 22.0, 22.0, 109.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 39.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 39.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 39.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.8, -1.6, -1.6, 0.0, 0.0, 0.0 ], [ -1.6, 9.8, -1.6, 0.0, 0.0, 0.0 ], [ -1.6, -1.6, 9.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 25.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 25.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 25.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ge6Bi8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -234.42249335, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23560.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23562", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23562" }, { "name": "ICSD", "value": "83376" }, { "name": "ICSD", "value": "83377" }, { "name": "ICSD", "value": "26964" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23562" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium iodate(VII)" ], "chemicalFormula": "KIO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4494242261923747, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 221.4425023917605, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1862897991666663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3612, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2I2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.33728258, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23562.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23563", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23563" }, { "name": "ICSD", "value": "54027" }, { "name": "ICSD", "value": "71444" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23563" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexachlorocyclotrisiloxane" ], "chemicalFormula": "SiCl2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7036726641251103, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 672.4772981277227, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2813277098591676, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02628989552083194, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5534, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Si6Cl12O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.74970321, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23563.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23567", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23567" }, { "name": "ICSD", "value": "412310" }, { "name": "ICSD", "value": "100574" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23567" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper(I) mercury sulfide chloride" ], "chemicalFormula": "CuHgSCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.912088775035346, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 745.21800502164, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6710428696431254, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013393005520833334, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5699999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cu8Hg8S8Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.43955033, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23567.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23568", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23568" }, { "name": "ICSD", "value": "83701" }, { "name": "ICSD", "value": "23535" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23568" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dinitrosyl octafluoroxenate", "Dinitrosyl octafluoroxenate(VI)" ], "chemicalFormula": "XeN2(OF4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.128066197431636, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 728.9493226982837, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8973886605215389, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1924, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Xe4N8O8F32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -189.75049888, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23568.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23569", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23569" }, { "name": "ICSD", "value": "65836" }, { "name": "ICSD", "value": "35351" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23569" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "mue-Iodo-cyclo-hexaselenium hexafluoroarsenate", "Iodocyclo-hexaselenium hexafluoroarsenate (1/1)" ], "chemicalFormula": "AsSe6IF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7946816750723165, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 691.0316088097956, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2982420527644638, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5603, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7857142857142856e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "As2Se12I2F12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -107.62563161, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23569.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23571", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23571" }, { "name": "ICSD", "value": "170743" }, { "name": "ICSD", "value": "409487" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23571" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetrabarium tribismuthide oxide", "Potassium tetrabarium tribismuth oxide" ], "chemicalFormula": "KBa4Bi3O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.759796489485657, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 709.9901728942108, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3082911868055556, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7284000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Ba8Bi6O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.92387128, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23571.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23572", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23572" }, { "name": "ICSD", "value": "74019" }, { "name": "ICSD", "value": "81771" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23572" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium bismuth heptathiodiphosphate(V)", "Potassium bismuth heptathiodiphosphate" ], "chemicalFormula": "KBiP2S7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.084146030775346, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1151.0828166234367, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9086607308752709, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4445000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7613636363636363e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Bi4P8S28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -200.15246742, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23572.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23574", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23574" }, { "name": "ICSD", "value": "247098" }, { "name": "ICSD", "value": "24085" }, { "name": "ICSD", "value": "26493" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23574" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trichlorooxophosphate(V) pentachloroantimonate(V)", "Trichlorophosphorus(V) oxopentachloroantimonate(V)", "Pentachlorontimony(V) trichlorooxophosphate(V)" ], "chemicalFormula": "SbPCl8O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.165010410821838, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1387.8116612085264, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.363258493902294, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8685, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sb4P4Cl32O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.15760071, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23574.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23575", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23575" }, { "name": "ICSD", "value": "75450" }, { "name": "ICSD", "value": "154806" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23575" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trichlorotriselenium hexafluoroarsenate(V)", "Dichloro(perselenochlorito)selenium hexafluoroarsenate(V)" ], "chemicalFormula": "AsSe3(ClF2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8692715117003287, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1231.891057542705, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6143102734770194, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9563000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "As4Se12Cl12F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -193.58982431, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23575.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23576", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23576" }, { "name": "ICSD", "value": "200296" }, { "name": "ICSD", "value": "28222" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23576" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium antimony chloride trifluoride", "Cesium chlorotrifluoroantimonate(III)" ], "chemicalFormula": "CsSbClF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8568399553602437, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 597.7906800415644, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.615208896971667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6585, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs4Sb4Cl4F12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.74679704, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23576.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2358", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2358" }, { "name": "ICSD", "value": "609376" }, { "name": "ICSD", "value": "609382" }, { "name": "ICSD", "value": "609385" }, { "name": "ICSD", "value": "609388" }, { "name": "ICSD", "value": "58161" }, { "name": "ICSD", "value": "659101" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2358" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium samarium (2/1)", "Aluminum samarium (2/1)" ], "chemicalFormula": "SmAl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.345094616557672, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 126.9524476135817, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5095921466666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm2Al4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.48574724, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2358.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23582", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23582" }, { "name": "ICSD", "value": "72840" }, { "name": "ICSD", "value": "71035" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23582" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexalithium potassium bismuthate", "Potassium hexalithium bismuthate" ], "chemicalFormula": "KLi6BiO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.077834903107561, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 157.06984574408077, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9990870955357143, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4216000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1428571428571427e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K1Li6Bi1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.82133653, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23582.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23583", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23583" }, { "name": "ICSD", "value": "49709" }, { "name": "ICSD", "value": "49710" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23583" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium bismuth antimony(V) chloride (2/.5/.5/6)" ], "chemicalFormula": "Cs4BiSbCl12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3396115479656414, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1280.6513664240324, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8057909302288888, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5768, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.780555555555555e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs8Bi2Sb2Cl24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -117.95980469, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23583.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23586", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23586" }, { "name": "ICSD", "value": "158862" }, { "name": "ICSD", "value": "156231" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23586" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury sulfide bromide chloride (3/2/1.5/0.5)", "Arzakite" ], "chemicalFormula": "Hg6S4Br3Cl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.390794710290083, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 835.0848519318635, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5685139481792858, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0013021966071433688, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5348000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2464285714285714e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Hg12S8Br6Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.55981487, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23586.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23587", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23587" }, { "name": "ICSD", "value": "418538" }, { "name": "ICSD", "value": "281275" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23587" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium chloride selenate(IV)" ], "chemicalFormula": "HoSeClO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.825538447183978, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 450.57217168086623, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.500753085100625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.357200000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ho4Se4Cl4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.11124766, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23587.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2359", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2359" }, { "name": "ICSD", "value": "105281" }, { "name": "ICSD", "value": "658356" }, { "name": "ICSD", "value": "645732" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2359" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium platinum (1/5)" ], "chemicalFormula": "NdPt5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 16.401571598764296, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 113.35757175274462, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7011544824999992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd1Pt5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.24790392, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2359.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23592", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23592" }, { "name": "ICSD", "value": "391131" }, { "name": "ICSD", "value": "391132" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23592" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury(II) silver(I) arsenide iodide", "Mercury(II) silver(I) arsenide iodide (Hg7 As4) (Ag I3)2" ], "chemicalFormula": "Ag2Hg7(As2I3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.107699081222191, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2505.379563509758, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1708621717105264, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6387999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5407894736842105e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ag8Hg28As16I24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.12928941, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23592.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23598", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23598" }, { "name": "ICSD", "value": "49562" }, { "name": "ICSD", "value": "74647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23598" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iodine(III) bis(trioxofluorosulfate) iodide", "Iodine(III) bis(fluorosulfate) iodide" ], "chemicalFormula": "SIO3F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0597216177076585, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 981.0708456679891, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6236019573337508, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9298, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "S8I8O24F8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -230.76282728, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23598.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-236", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-236" }, { "name": "ICSD", "value": "41968" }, { "name": "ICSD", "value": "37353" }, { "name": "ICSD", "value": "165331" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-236" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sulfur nitride (2/2)", "Sulfur nitride - dimeric" ], "chemicalFormula": "SN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8705934391454526, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 163.59268541342718, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16925465552874908, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2737922097174996, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0285, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "S4N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.31352565, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-236.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2360", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2360" }, { "name": "ICSD", "value": "44852" }, { "name": "ICSD", "value": "619302" }, { "name": "ICSD", "value": "42950" }, { "name": "ICSD", "value": "619303" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2360" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium germanium (1/1)", "Calcium germanide (1/1)" ], "chemicalFormula": "CaGe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7284179272174307, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 100.40324327963282, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6645882324999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca2Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.90124556, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2360.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23602", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23602" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23602" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "TaBi4ClO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.627863601492763, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 908.666866938099, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1425639938042846, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6173000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0267857142857143e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ta4Bi16Cl4O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -369.99897464, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23602.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23609", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23609" }, { "name": "ICSD", "value": "55444" }, { "name": "ICSD", "value": "55445" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23609" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Boracite-(Zn)", "Trizinc heptaborate chloride" ], "chemicalFormula": "Zn3B7ClO13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7447775038544373, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 457.0404536052658, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5770718577573617, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007382973697938056, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4852, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3c", "name": "Space Group" }, { "scalars": 161, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zn6B14Cl2O26", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -337.40371444, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23609.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2361", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2361" }, { "name": "ICSD", "value": "60633" }, { "name": "ICSD", "value": "57898" }, { "name": "ICSD", "value": "608077" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2361" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium aluminide (5/3)", "Aluminium hafnium (3/5)", "Pentahafnium trialuminium - intersitial oxygen" ], "chemicalFormula": "Hf5Al3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.934061159362239, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 325.41769556238796, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2918872556250003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04940739187500043, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.25e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 186.0, 100.0, 66.0, 0.0, 0.0, 0.0 ], [ 100.0, 186.0, 66.0, 0.0, 0.0, 0.0 ], [ 66.0, 66.0, 169.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 47.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 47.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 43.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.9, -3.6, -1.7, 0.0, 0.0, -0.0 ], [ -3.6, 7.9, -1.7, 0.0, 0.0, -0.0 ], [ -1.7, -1.7, 7.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 21.3, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 21.3, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 23.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf10Al6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.69892254, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2361.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23611", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23611" }, { "name": "ICSD", "value": "92058" }, { "name": "ICSD", "value": "157799" }, { "name": "ICSD", "value": "156943" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23611" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dibismuth ditantalate", "Barium dibismuthoditantalate" ], "chemicalFormula": "BaTa2Bi2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.856647110956118, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 198.96103059309263, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8028193586607153, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029960441607082444, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9158, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1571428571428572e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Ta2Bi2O9", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.73760931, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23611.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23612", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23612" }, { "name": "ICSD", "value": "172400" }, { "name": "ICSD", "value": "250317" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23612" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium hexaborate bromide" ], "chemicalFormula": "K3B6BrO10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5678889576759723, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 272.92661090716945, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.726952978624999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.212000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K3B6Br1O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.86828784, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23612.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23614", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23614" }, { "name": "ICSD", "value": "82280" }, { "name": "ICSD", "value": "95919" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23614" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium dibismuth diniobate", "Strontium dibismuth diniobium oxide" ], "chemicalFormula": "SrNb2Bi2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.798631690976604, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 408.0805129254793, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.698499091875001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4638, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2714285714285714e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Nb4Bi4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -211.11891661, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23614.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23615", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23615" }, { "name": "ICSD", "value": "410740" }, { "name": "ICSD", "value": "410741" }, { "name": "ICSD", "value": "410742" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23615" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octabismuth disilicon dodecaiodohexabismuthoiridate" ], "chemicalFormula": "Si2Bi14IrI12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.723171511205562, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2320.1838298137914, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13385257293103484, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.191692421336207, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15620000000000012, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.162068965517242e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mcc", "name": "Space Group" }, { "scalars": 124, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Si4Bi28Ir2I24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -192.37005829, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23615.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23617", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23617" }, { "name": "ICSD", "value": "22009" }, { "name": "ICSD", "value": "30351" }, { "name": "ICSD", "value": "30615" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23617" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimagnesium chlorotridecaoxoheptaborate - HT", "Boracite high", "Trimagnesium chlorotridecaoxoheptaborate" ], "chemicalFormula": "Mg3B7ClO13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8878874259018477, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 450.84377129178785, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9244444629656954, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009966170833331844, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0062999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43c", "name": "Space Group" }, { "scalars": 219, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg6B14Cl2O26", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -356.00616458, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23617.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23621", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23621" }, { "name": "ICSD", "value": "159385" }, { "name": "ICSD", "value": "152961" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23621" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium bismuth tetrakis(trioxophosphate(V))", "Sodium bismuth tetrakis(phosphate(V))" ], "chemicalFormula": "NaBi(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7527464920370175, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 969.6786743316812, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5586224688822745, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6279, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3888888888888889e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Bi4P16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -494.68119219, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23621.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23622", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23622" }, { "name": "ICSD", "value": "89600" }, { "name": "ICSD", "value": "84366" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23622" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisamarium chloride bis(silicate)", "Trisamarium bis(silicate) chloride" ], "chemicalFormula": "Sm3Si2ClO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.482001645602412, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 812.6390306919928, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.638359853447144, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4572, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sm12Si8Cl4O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -444.24734518, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23622.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23623", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23623" }, { "name": "ICSD", "value": "250004" }, { "name": "ICSD", "value": "59861" }, { "name": "ICSD", "value": "245774" }, { "name": "ICSD", "value": "245775" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23623" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilead pentaborate bromide" ], "chemicalFormula": "B5Pb2BrO9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.129206626533706, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 896.5753837617683, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.520564556004902, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4053000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnn2", "name": "Space Group" }, { "scalars": 34, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "B20Pb8Br4O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -493.48269283, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23623.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23626", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23626" }, { "name": "ICSD", "value": "14045" }, { "name": "ICSD", "value": "200669" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23626" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium dilithium tris(iodate(V))" ], "chemicalFormula": "RbLi2(IO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.037164514255286, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1026.7327762343405, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4102208640833334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8184, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6666666666666665e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Li8I12O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -274.37082352, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23626.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2363", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2363" }, { "name": "ICSD", "value": "638607" }, { "name": "ICSD", "value": "638612" }, { "name": "ICSD", "value": "104216" }, { "name": "ICSD", "value": "104217" }, { "name": "ICSD", "value": "638619" }, { "name": "ICSD", "value": "638621" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2363" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium molybdenum (1/2)" ], "chemicalFormula": "HfMo2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.274804051149824, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.09525298722153, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16067013333333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 278.0, 161.0, 161.0, 0.0, 0.0, 0.0 ], [ 161.0, 278.0, 161.0, 0.0, 0.0, 0.0 ], [ 161.0, 161.0, 278.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 75.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 75.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 75.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.3, -2.3, -2.3, 0.0, 0.0, 0.0 ], [ -2.3, 6.3, -2.3, 0.0, 0.0, 0.0 ], [ -2.3, -2.3, 6.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 200.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 200.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 200.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf2Mo4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.32140227, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2363.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23630", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23630" }, { "name": "ICSD", "value": "201758" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23630" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrakis(oxybismuth) phyllo-tetraoxoniobate chloride" ], "chemicalFormula": "NbBi4ClO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.919663704354827, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 916.082892951051, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0616086321971423, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3611, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9642857142857143e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nb4Bi16Cl4O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -358.51582211, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23630.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23632", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23632" }, { "name": "ICSD", "value": "406361" }, { "name": "ICSD", "value": "50844" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23632" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium chloride dinitridoborate", "Dicalcium dinitridoboride chloride" ], "chemicalFormula": "Ca2BN2Cl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.466042682152997, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 415.9582042245469, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7577657007811112, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3349999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca8B4N8Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.52526548, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23632.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23634", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23634" }, { "name": "ICSD", "value": "20656" }, { "name": "ICSD", "value": "4048" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23634" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium chlorotrifluoroantimonate(III)", "Potassium antimony chloride trifluoride" ], "chemicalFormula": "KSbClF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3593796855099494, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1001.6737791152292, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5899944792633334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4254, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1452083333333333e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K8Sb8Cl8F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -210.22951531, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23634.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23635", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23635" }, { "name": "ICSD", "value": "162299" }, { "name": "ICSD", "value": "83679" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23635" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium octa-mue3-selenido-trichloro-octahedrohexarhenate(III)", "Thallium octa-mue3-selenido-octahedro-hexarhenium trichloride" ], "chemicalFormula": "TlRe6Se8Cl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.618437151693644, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 897.8620329194134, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6616848338072217, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4346999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tl2Re12Se16Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -241.23067288, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23635.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23636", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23636" }, { "name": "ICSD", "value": "24840" }, { "name": "ICSD", "value": "65553" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23636" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricesium tetrachloroneptunate(V)", "Tricesium tetrachlorodioxoneptunate(V)" ], "chemicalFormula": "Cs3Np(Cl2O)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.972434317404148, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 676.7897174570278, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.597216309429, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01361497259999922, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3642000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20000127, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs6Np2Cl8O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -109.92551623, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23636.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2364", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2364" }, { "name": "ICSD", "value": "647248" }, { "name": "ICSD", "value": "37401" }, { "name": "ICSD", "value": "31730" }, { "name": "ICSD", "value": "28915" }, { "name": "ICSD", "value": "647257" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2364" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Protactinium oxide (1/2.2)", "Protactinium(IV) oxide" ], "chemicalFormula": "PaO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.747661611121652, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 40.639474847328856, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.0545800341666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0799999999999996e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pa1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.12809332, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2364.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23643", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23643" }, { "name": "ICSD", "value": "130" }, { "name": "ICSD", "value": "2527" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23643" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentacadmium tris(phosphate(V)) chloride", "Apatite-(CaCl), cadmian", "Cadmium chloride tris(phosphate(V))" ], "chemicalFormula": "Cd5P3ClO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.228838932051212, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 560.467146758407, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2051241696450345, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01000506494047837, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1605999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9047619047619048e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cd10P6Cl2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -238.29523682, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23643.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23644", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23644" }, { "name": "ICSD", "value": "92963" }, { "name": "ICSD", "value": "411757" }, { "name": "ICSD", "value": "89687" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23644" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Triangulo-trimercury arsenate(V) chloride", "Trimercury arsenate(III) chloride", "Mercury duo-dimercury(I) arsenate(V) chloride", "Kuznetsovite" ], "chemicalFormula": "Hg3AsClO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.977828102380548, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 646.1980954169668, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0999206886955553, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008445392731482038, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0411, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Hg12As4Cl4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.62092302, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23644.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23645", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23645" }, { "name": "ICSD", "value": "155203" }, { "name": "ICSD", "value": "409773" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23645" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium bismuth dichloride sulfate(VI)", "Potassium sulfato(VI)dichlorobismuthate(III)" ], "chemicalFormula": "KBiS(ClO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.671306230934225, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 750.9067915923586, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.015163924786944, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.179, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K4Bi4S4Cl8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -184.09241475, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23645.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23648", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23648" }, { "name": "ICSD", "value": "41186" }, { "name": "ICSD", "value": "41187" }, { "name": "ICSD", "value": "68427" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23648" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodalite, lithian", "Octalithium tecto-hexaalumohexasilicate dichloride", "Octalithium hexakis(alumosilicate) dichloride" ], "chemicalFormula": "Li4Al3Si3ClO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2452891678626288, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 621.8430111286812, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.135055164489565, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2612000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43n", "name": "Space Group" }, { "scalars": 218, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li8Al6Si6Cl2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -318.62897365, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23648.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2365", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2365" }, { "name": "ICSD", "value": "611220" }, { "name": "ICSD", "value": "44045" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2365" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium arsenide (4/3)" ], "chemicalFormula": "Pr4As3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.889554461999698, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 380.04235369884236, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2595680185714286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023009589285714505, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr8As6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.80967095, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2365.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23650", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23650" }, { "name": "ICSD", "value": "66368" }, { "name": "ICSD", "value": "170632" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23650" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dichlorotelluriumthiaseleniumdiazol", "Dichlorotellurathiaselenadiazol" ], "chemicalFormula": "TeSeS(NCl)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9593054107516306, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1515.235600162621, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2819428218123216, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19882786584742274, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0902, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Te8Se8S8N16Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -243.86063327, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23650.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23651", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23651" }, { "name": "ICSD", "value": "65666" }, { "name": "ICSD", "value": "85349" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23651" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Unnamed_Sodalite", "Octasodium hexakis(alumogermanate) diiodide", "Octasodium tecto-hexaalumohexagermanate iodide" ], "chemicalFormula": "Na4Al3Ge3IO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9453623411353256, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 800.2541931896794, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.564991515, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43n", "name": "Space Group" }, { "scalars": 218, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na8Al6Ge6I2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -283.35268183, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23651.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23652", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23652" }, { "name": "ICSD", "value": "250175" }, { "name": "ICSD", "value": "55311" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23652" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimercury disulfide bromide hemichloride hemiiodide", "Grechishchevite", "Mercury sulfide bromide chloride iodide (3/2/1/0.5/0.5)" ], "chemicalFormula": "Hg6S4IBr2Cl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.411818683343556, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1713.3822227754329, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5303643578221428, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014128492232142964, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4271, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Hg24S16I4Br8Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -116.54343052, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23652.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23653", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23653" }, { "name": "ICSD", "value": "158961" }, { "name": "ICSD", "value": "4237" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23653" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium magnesium dicarbonate chloride", "Northupite", "Magnesium trisodium dicarbonate chloride" ], "chemicalFormula": "Na3MgC2ClO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.316369431591076, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 713.2729820095137, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2589507679430767, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1751, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd3", "name": "Space Group" }, { "scalars": 203, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na12Mg4C8Cl4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -320.0109015, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23653.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23655", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23655" }, { "name": "ICSD", "value": "68960" }, { "name": "ICSD", "value": "71434" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23655" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octasodium tecto-hexaalumohexasilicate diiodide", "Sodalite (iodide)" ], "chemicalFormula": "Na4Al3Si3IO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.526959330162643, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 757.0884315337254, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0309182782608697, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3263, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43n", "name": "Space Group" }, { "scalars": 218, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na8Al6Si6I2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -309.60103465, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23655.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23656", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23656" }, { "name": "ICSD", "value": "417705" }, { "name": "ICSD", "value": "56500" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23656" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium-Sodalite (chloride-bearing)", "Sodalite, gallosilicate", "Octasodium hexakis(tecto-gallosilicate) dichloride", "Octasodium tecto-hexagallohexasilicate dichloride" ], "chemicalFormula": "Na4Ga3Si3ClO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7415184256660954, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 742.3832600589718, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6996044229678264, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1073, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43n", "name": "Space Group" }, { "scalars": 218, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na8Ga6Si6Cl2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -289.52717713, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23656.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23657", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23657" }, { "name": "ICSD", "value": "26914" }, { "name": "ICSD", "value": "52291" }, { "name": "ICSD", "value": "29330" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23657" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexasodium bis(sulfate(VI)) fluoride chloride", "Sulphohalite", "Hexasodium chloride fluoride bis(sulfate(VI))" ], "chemicalFormula": "Na6S2ClO8F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4091182845731143, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 265.0357563411271, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.379706358754167, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7796, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na6S2Cl1O8F1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.1809454, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23657.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23659", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23659" }, { "name": "ICSD", "value": "417688" }, { "name": "ICSD", "value": "56501" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23659" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octasodium tecto-hexagallohexasilicate dibromide", "Gallium-Sodalite (bromide-bearing)", "Octasodium hexakis(tecto-gallosilicate) dibromide", "Sodalite, gallosilicate" ], "chemicalFormula": "Na4Ga3Si3BrO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8868590681304993, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 756.1445037655027, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6548038745652174, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0513, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43n", "name": "Space Group" }, { "scalars": 218, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na8Ga6Si6Br2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -288.21667951, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23659.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23660", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23660" }, { "name": "ICSD", "value": "2852" }, { "name": "ICSD", "value": "22021" }, { "name": "ICSD", "value": "9454" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23660" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "22-Sodium potassium nonakis(sulfate) bis(carbonate) chloride", "Hanksite", "Sodium potassium chloride carbonate sulfate *", "Potassium docosasodium chloride dicarbonate nonakis(sulfate(VI))" ], "chemicalFormula": "KNa22C2S9ClO42", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4785811412864467, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2096.8364862413196, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.290807012984708, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3544, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "K2Na44C4S18Cl2O84", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -870.1085006, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23660.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23662", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23662" }, { "name": "ICSD", "value": "28420" }, { "name": "ICSD", "value": "27316" }, { "name": "ICSD", "value": "23837" }, { "name": "ICSD", "value": "279593" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23662" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium tetrahydroxoborate" ], "chemicalFormula": "LiB(HO)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8156024280519905, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 627.6408745680909, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9334796182396659, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001217078124998494, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5694, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li8B8H32O32", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -462.51261341, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23662.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23664", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23664" }, { "name": "ICSD", "value": "109739" }, { "name": "ICSD", "value": "69335" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23664" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium tris(deuterioformate)", "Yttrium triformate" ], "chemicalFormula": "YH3(CO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9241242791060107, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.1803871737738, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.791574744585384, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1380790096291209, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.988, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Y1H3C3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.55376494, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23664.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23666", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23666" }, { "name": "ICSD", "value": "109787" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23666" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Guanidinium dihydrogenarsenate(V)" ], "chemicalFormula": "AsH8CN3O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9423632532387614, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 687.3910388299163, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9931715751382351, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.038983646684023654, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7938, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "As4H32C4N12O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -389.90288977, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23666.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23667", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23667" }, { "name": "ICSD", "value": "69318" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23667" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium dihydrogenphosphate(V) - LT" ], "chemicalFormula": "RbP(HO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7098117967772417, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 223.6123548757253, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2424823194169043, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2329, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fdd2", "name": "Space Group" }, { "scalars": 43, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb2P2H4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.44565551, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23667.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23668", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23668" }, { "name": "ICSD", "value": "110441" }, { "name": "ICSD", "value": "110442" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23668" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dimethylammonium hydrogenoxalate" ], "chemicalFormula": "H9C4NO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.3131540519113727, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 683.45256979679, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8481366533311111, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13961515934027435, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2086, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H36C16N4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -424.8456316, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23668.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2367", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2367" }, { "name": "ICSD", "value": "56161" }, { "name": "ICSD", "value": "618147" }, { "name": "ICSD", "value": "618153" }, { "name": "ICSD", "value": "74667" }, { "name": "ICSD", "value": "618156" }, { "name": "ICSD", "value": "618158" }, { "name": "ICSD", "value": "42897" }, { "name": "ICSD", "value": "618162" }, { "name": "ICSD", "value": "618167" }, { "name": "ICSD", "value": "618168" }, { "name": "ICSD", "value": "602553" }, { "name": "ICSD", "value": "618170" }, { "name": "ICSD", "value": "26587" }, { "name": "ICSD", "value": "69887" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2367" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum carbide (1/2)" ], "chemicalFormula": "LaC2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.278190971812593, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 51.25741193460428, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16197667499999943, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 127.0, 82.0, 25.0, 0.0, 0.0, 0.0 ], [ 82.0, 127.0, 25.0, 0.0, 0.0, 0.0 ], [ 25.0, 25.0, 342.0, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 12.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 56.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.4, -8.5, -0.4, -0.0, 0.0, 0.0 ], [ -8.5, 13.4, -0.4, -0.0, 0.0, 0.0 ], [ -0.4, -0.4, 3.0, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 81.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 81.7, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 17.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 6.05, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La1C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.86264945, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2367.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23671", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23671" }, { "name": "ICSD", "value": "96246" }, { "name": "ICSD", "value": "54513" }, { "name": "ICSD", "value": "603922" }, { "name": "ICSD", "value": "96245" }, { "name": "ICSD", "value": "260374" }, { "name": "ICSD", "value": "260375" }, { "name": "ICSD", "value": "260377" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23671" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum nickel hydride (2/10/14) - beta", "Lanthanum nickel hydride (2/10/14)", "Lanthanum nickel hydride (1/5/7)", "Lanthanum nickel deuteride (1/5/7)" ], "chemicalFormula": "LaNi5H7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.785719537707494, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 215.06558765045972, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30961522329538455, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02840009615384615, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Ni10H14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -121.02921549, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23671.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23672", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23672" }, { "name": "ICSD", "value": "63494" }, { "name": "ICSD", "value": "63634" }, { "name": "ICSD", "value": "84114" }, { "name": "ICSD", "value": "54776" }, { "name": "ICSD", "value": "28154" }, { "name": "ICSD", "value": "246299" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23672" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ammonium dihydrogenphosphate", "Ammonium dihydrogenphosphate(V) - HT", "Biphosphammite", "Ammonium dihydrogenphosphate(V)" ], "chemicalFormula": "PH6NO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7613700989646475, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.88190937114484, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5604643939329357, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.506399999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.166666666666667e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42d", "name": "Space Group" }, { "scalars": 122, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "P2H12N2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -136.90919598, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23672.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23674", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23674" }, { "name": "ICSD", "value": "34465" }, { "name": "ICSD", "value": "8125" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23674" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium bromide dihydrate" ], "chemicalFormula": "NaH4BrO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1260090955556388, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 434.0324908778786, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4183923489974997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021352748124997767, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2539, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4H16Br4O8", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -142.85769716, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23674.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23675", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23675" }, { "name": "ICSD", "value": "26579" }, { "name": "ICSD", "value": "27724" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23675" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ammonium bromide - phase III", "Tetradeuterioammonium bromide - III, LT" ], "chemicalFormula": "H4BrN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.186521543465958, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 148.7634707597545, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7130201503099993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3113, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H8Br2N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.63710903, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23675.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23679", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23679" }, { "name": "ICSD", "value": "150860" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23679" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium(III) hydride" ], "chemicalFormula": "PuH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.221386066794917, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 80.26165235195366, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.43815565943374946, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2500000875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu2H6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.60720755, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23679.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23680", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23680" }, { "name": "ICSD", "value": "151146" }, { "name": "ICSD", "value": "151118" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23680" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Squaric acid - deuterated, ordered", "Squaric acid - LT" ], "chemicalFormula": "H(CO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7080937284813764, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 221.7617089348606, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9350826862239998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28701031143749933, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8764, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H4C8O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.33029237, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23680.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23682", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23682" }, { "name": "ICSD", "value": "151265" }, { "name": "ICSD", "value": "109986" }, { "name": "ICSD", "value": "151266" }, { "name": "ICSD", "value": "151278" }, { "name": "ICSD", "value": "151279" }, { "name": "ICSD", "value": "151223" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23682" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium hydrogen diformate" ], "chemicalFormula": "KH3(CO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6687912735849986, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1035.9804651580325, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4487404205860002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12351443412499918, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8037, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K8H24C16O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -485.51523686, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23682.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23683", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23683" }, { "name": "ICSD", "value": "151224" }, { "name": "ICSD", "value": "151343" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23683" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trioxane", "Trioxane - LT" ], "chemicalFormula": "H2CO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.3615224647253337, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 219.7215678313142, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7201828747266669, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32294224552083683, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.2385, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3c", "name": "Space Group" }, { "scalars": 161, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H12C6O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -136.91349793, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23683.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23684", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23684" }, { "name": "ICSD", "value": "151256" }, { "name": "ICSD", "value": "151233" }, { "name": "ICSD", "value": "151258" }, { "name": "ICSD", "value": "151320" }, { "name": "ICSD", "value": "151257" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23684" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium formate" ], "chemicalFormula": "NaHCO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8551739025883547, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 121.74450897619182, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5844518159739998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08658527737500243, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9152000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 34.0, 9.0, 17.0, 0.0, 2.0, 0.0 ], [ 9.0, 37.0, 20.0, 0.0, -1.0, 0.0 ], [ 17.0, 20.0, 61.0, 0.0, 9.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.0, 0.0, 0.0 ], [ 2.0, -1.0, 9.0, 0.0, 15.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 34.4, -4.2, -8.1, 0.0, -0.8, 0.0 ], [ -4.2, 34.8, -11.4, 0.0, 9.3, 0.0 ], [ -8.1, -11.4, 24.0, 0.0, -13.1, 0.0 ], [ 0.0, 0.0, 0.0, 148.0, 0.0, -6.5 ], [ -0.8, 9.3, -13.1, 0.0, 73.5, 0.0 ], [ 0.0, 0.0, 0.0, -6.5, 0.0, 140.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na2H2C2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.33358679, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23684.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23685", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23685" }, { "name": "ICSD", "value": "151238" }, { "name": "ICSD", "value": "151239" }, { "name": "ICSD", "value": "151245" }, { "name": "ICSD", "value": "151347" }, { "name": "ICSD", "value": "151348" }, { "name": "ICSD", "value": "151349" }, { "name": "ICSD", "value": "151287" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23685" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium diformate", "Calcium diformate - alpha" ], "chemicalFormula": "CaH2(CO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9216824367712306, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 899.4514274748441, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8372974292766655, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12842963000000207, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6455, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca8H16C16O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -483.18199307, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23685.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23686", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23686" }, { "name": "ICSD", "value": "151315" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23686" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium copper tetraformate" ], "chemicalFormula": "CaCuH4(CO2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2257591530072665, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 423.30234112558094, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4856596455266668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17614443836805638, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7091999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.055555569444444446, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ca2Cu2H8C8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -233.1322608, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23686.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23688", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23688" }, { "name": "ICSD", "value": "151357" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23688" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium hydrogen diformate" ], "chemicalFormula": "RbH3(CO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.054684333897514, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1141.207920435571, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.447621293961, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10129634249999953, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8136, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb8H24C16O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -484.35747625, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23688.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2369", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2369" }, { "name": "ICSD", "value": "648928" }, { "name": "ICSD", "value": "648929" }, { "name": "ICSD", "value": "105683" }, { "name": "ICSD", "value": "109415" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2369" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Palladium tin (1/1)" ], "chemicalFormula": "SnPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.342979770152924, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 160.05049201925485, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5369164362499994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 139.0, 78.0, 105.0, 0.0, 0.0, 0.0 ], [ 78.0, 114.0, 86.0, 0.0, 0.0, 0.0 ], [ 105.0, 86.0, 132.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 42.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 69.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 62.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 18.7, -3.1, -12.8, 0.0, 0.0, 0.0 ], [ -3.1, 17.8, -9.1, 0.0, 0.0, 0.0 ], [ -12.8, -9.1, 23.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sn4Pd4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.02454261, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2369.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23690", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23690" }, { "name": "ICSD", "value": "246242" }, { "name": "ICSD", "value": "27875" }, { "name": "ICSD", "value": "409581" }, { "name": "ICSD", "value": "2058" }, { "name": "ICSD", "value": "2059" }, { "name": "ICSD", "value": "151692" }, { "name": "ICSD", "value": "158610" }, { "name": "ICSD", "value": "246243" }, { "name": "ICSD", "value": "81650" }, { "name": "ICSD", "value": "81651" }, { "name": "ICSD", "value": "81652" }, { "name": "ICSD", "value": "27221" }, { "name": "ICSD", "value": "161622" }, { "name": "ICSD", "value": "92567" }, { "name": "ICSD", "value": "92568" }, { "name": "ICSD", "value": "92569" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23690" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium sulfate(VI) bis(dideuteriohydrate)", "Gypsum (deuterated)", "Calcium sulfate(VI) dihydrate", "Gypsum", "Calcium sulfate dihydrate" ], "chemicalFormula": "CaH4SO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.249691750291381, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 254.16540929813067, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.077153496336875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017269113749995846, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.6879, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2H8S2O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.49466952, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23690.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23691", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23691" }, { "name": "ICSD", "value": "422433" }, { "name": "ICSD", "value": "261530" }, { "name": "ICSD", "value": "151981" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23691" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dithallium dodecahydro-closo-dodecaborate", "Dithallium(I) dodecahydro-closo-dodecaborate" ], "chemicalFormula": "Tl(BH)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.863236656773167, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 319.317847947221, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2933622043630766, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5268999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm3", "name": "Space Group" }, { "scalars": 202, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl2B12H12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -131.37999301, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23691.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23694", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23694" }, { "name": "ICSD", "value": "153290" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23694" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium boron hydride (1/1/1)" ], "chemicalFormula": "LiBH", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.0561631191440113, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 117.9803004326536, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.25986609259555554, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06746933040123437, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4B4H4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.42686845, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23694.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23697", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23697" }, { "name": "ICSD", "value": "153683" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23697" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium hexahydridoaluminate - beta" ], "chemicalFormula": "K3AlH6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5769502893751015, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 158.29223340811828, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.24711688117199984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05010564049999555, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7988000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K3Al1H6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.95426027, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23697.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-237", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-237" }, { "name": "ICSD", "value": "43649" }, { "name": "ICSD", "value": "106151" }, { "name": "ICSD", "value": "658027" }, { "name": "ICSD", "value": "653100" }, { "name": "ICSD", "value": "653107" }, { "name": "ICSD", "value": "653109" }, { "name": "ICSD", "value": "653110" }, { "name": "ICSD", "value": "52506" }, { "name": "ICSD", "value": "653115" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-237" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium(II) telluride", "Thulium telluride (1/1)" ], "chemicalFormula": "TmTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.750128227796417, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.27421499364615, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1613711625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -9.9e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm1Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.94511876, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-237.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2370", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2370" }, { "name": "ICSD", "value": "105312" }, { "name": "ICSD", "value": "105313" }, { "name": "ICSD", "value": "646235" }, { "name": "ICSD", "value": "646244" }, { "name": "ICSD", "value": "602209" }, { "name": "ICSD", "value": "646253" }, { "name": "ICSD", "value": "646257" }, { "name": "ICSD", "value": "646226" }, { "name": "ICSD", "value": "182521" }, { "name": "ICSD", "value": "600411" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2370" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium nickel (1/5) - 2H", "Nickel praseodymium (5/1)" ], "chemicalFormula": "PrNi5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.509951348140321, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.7591229506121, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26405655666666544, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2433769166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr1Ni5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.24843221, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2370.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23700", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23700" }, { "name": "ICSD", "value": "415010" }, { "name": "ICSD", "value": "250327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23700" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium fluoride hydrate" ], "chemicalFormula": "RbH2OF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.777831175188655, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 292.86915889205517, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0019977174359997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3401, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.15e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4H8O4F4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.43445093, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23700.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23701", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23701" }, { "name": "ICSD", "value": "171019" }, { "name": "ICSD", "value": "415082" }, { "name": "ICSD", "value": "250323" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23701" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium tetrahydroxoundecaoxooctaborate", "Strontioborite", "Calcium undecaoxotetrahydroxooctaborate", "Calcium octaborate tetrahydroxide" ], "chemicalFormula": "CaB8H4O15", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.060580458347494, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 597.2851554252209, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.638459982912976, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.6688, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2B16H8O30", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -411.52261561, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23701.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23702", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23702" }, { "name": "ICSD", "value": "156000" }, { "name": "ICSD", "value": "165467" }, { "name": "ICSD", "value": "182470" }, { "name": "ICSD", "value": "182471" }, { "name": "ICSD", "value": "10354" }, { "name": "ICSD", "value": "173179" }, { "name": "ICSD", "value": "168793" }, { "name": "ICSD", "value": "168792" }, { "name": "ICSD", "value": "161017" }, { "name": "ICSD", "value": "37370" }, { "name": "ICSD", "value": "154395" }, { "name": "ICSD", "value": "51679" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23702" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium dideuterioamide", "Lithium amide" ], "chemicalFormula": "LiH2N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.1551966917495633, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 132.03610650146788, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6724580136549996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1357999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4H8N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.12253258, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23702.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23703", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23703" }, { "name": "ICSD", "value": "56066" }, { "name": "ICSD", "value": "173192" }, { "name": "ICSD", "value": "28557" }, { "name": "ICSD", "value": "173205" }, { "name": "ICSD", "value": "26874" }, { "name": "ICSD", "value": "638265" }, { "name": "ICSD", "value": "157495" }, { "name": "ICSD", "value": "61749" }, { "name": "ICSD", "value": "61750" }, { "name": "ICSD", "value": "638263" }, { "name": "ICSD", "value": "61752" }, { "name": "ICSD", "value": "61753" }, { "name": "ICSD", "value": "638266" }, { "name": "ICSD", "value": "61751" }, { "name": "ICSD", "value": "44748" }, { "name": "ICSD", "value": "168789" }, { "name": "ICSD", "value": "53975" }, { "name": "ICSD", "value": "61754" }, { "name": "ICSD", "value": "603869" }, { "name": "ICSD", "value": "173177" }, { "name": "ICSD", "value": "173178" }, { "name": "ICSD", "value": "26873" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23703" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium deuteride", "Lithium hydride (1/1)", "Lithium hydride - 1", "Lithium hydride", "Lithium hydride - 2" ], "chemicalFormula": "LiH", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.8143956683975462, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 16.20775350716921, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4827545393099997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.981, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 84.0, 12.0, 12.0, 0.0, 0.0, 0.0 ], [ 12.0, 84.0, 12.0, 0.0, 0.0, 0.0 ], [ 12.0, 12.0, 84.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 48.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 48.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 48.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.3, -1.5, -1.5, 0.0, 0.0, 0.0 ], [ -1.5, 12.3, -1.5, 0.0, 0.0, 0.0 ], [ -1.5, -1.5, 12.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 20.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li1H1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.11410132, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23703.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23704", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23704" }, { "name": "ICSD", "value": "154913" }, { "name": "ICSD", "value": "20923" }, { "name": "ICSD", "value": "655434" }, { "name": "ICSD", "value": "99259" }, { "name": "ICSD", "value": "165837" }, { "name": "ICSD", "value": "154672" }, { "name": "ICSD", "value": "8022" }, { "name": "ICSD", "value": "99257" }, { "name": "ICSD", "value": "154907" }, { "name": "ICSD", "value": "154908" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23704" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium alanate - doped with Ti-tetrahydrofurane", "Sodium aluminium tetrahyride", "Sodium tetrahydridoaluminate", "Sodium tetrahydridoaluminate - alpha", "Sodium aluminium hydride", "Sodium alanate" ], "chemicalFormula": "NaAlH4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.301806019480827, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 137.76890677446386, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23376239824666634, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6648, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2Al2H8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.84473204, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23704.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23705", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23705" }, { "name": "ICSD", "value": "90284" }, { "name": "ICSD", "value": "153680" }, { "name": "ICSD", "value": "154673" }, { "name": "ICSD", "value": "152888" }, { "name": "ICSD", "value": "99258" }, { "name": "ICSD", "value": "99260" }, { "name": "ICSD", "value": "154909" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23705" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium aluminium hexahyride", "Trisodium aluminium hydride", "Trisodium hexahydridoaluminate - alpha", "Trisodium aluminium deuteride", "Trisodium hexahydridoaluminate" ], "chemicalFormula": "Na3AlH6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4827907793241617, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 228.45091698494198, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26472765717200025, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8136, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na6Al2H12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.54447599, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23705.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23706", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23706" }, { "name": "ICSD", "value": "16184" }, { "name": "ICSD", "value": "154809" }, { "name": "ICSD", "value": "246318" }, { "name": "ICSD", "value": "246320" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23706" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium deuteride", "Yttrium trideuteride", "Yttrium hydride" ], "chemicalFormula": "YH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9733092000973516, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.51736576546205, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.709933992715, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0405000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3c1", "name": "Space Group" }, { "scalars": 165, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Y6H18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.16308585, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23706.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23707", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23707" }, { "name": "ICSD", "value": "415419" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23707" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhenium(VII) fluoride trioxide - dimethylether (1/2)" ], "chemicalFormula": "ReH12C4O5F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3344113340244586, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 491.3027151576864, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8742334969947818, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23048658843750047, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.968, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Re2H24C8O10F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -261.83260647, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23707.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23709", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23709" }, { "name": "ICSD", "value": "155718" }, { "name": "ICSD", "value": "246479" }, { "name": "ICSD", "value": "165170" }, { "name": "ICSD", "value": "152537" }, { "name": "ICSD", "value": "152538" }, { "name": "ICSD", "value": "152539" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23709" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium bis(tetrahydridoaluminate)", "Magnesium bis(alanate)" ], "chemicalFormula": "Mg(AlH4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.0004948988941758, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 143.28606514750234, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1297904367236365, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027637464090909614, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3638, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 37.0, 14.0, 6.0, 2.0, 0.0, -0.0 ], [ 14.0, 37.0, 6.0, -2.0, 0.0, 0.0 ], [ 6.0, 6.0, 15.0, -0.0, 0.0, 0.0 ], [ 2.0, -2.0, -0.0, 4.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 4.0, 2.0 ], [ -0.0, 0.0, 0.0, 0.0, 2.0, 12.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 33.3, -11.6, -8.8, -18.1, -0.0, 0.0 ], [ -11.6, 33.3, -8.8, 18.1, 0.0, -0.0 ], [ -8.8, -8.8, 74.7, 0.0, 0.0, -0.0 ], [ -18.1, 18.1, 0.0, 255.1, 0.0, -0.0 ], [ -0.0, 0.0, 0.0, 0.0, 255.1, -36.3 ], [ 0.0, -0.0, -0.0, -0.0, -36.3, 89.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.14, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg1Al2H8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.43517663, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23709.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2371", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2371" }, { "name": "ICSD", "value": "32034" }, { "name": "ICSD", "value": "1085" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2371" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gallium telluride (2/5)" ], "chemicalFormula": "Ga2Te5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.50092349237338, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.68411145248845, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2376490857142863, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9569999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 54.0, 8.0, 8.0, 0.0, 0.0, 0.0 ], [ 8.0, 33.0, -6.0, -3.0, 0.0, 0.0 ], [ 8.0, -6.0, 33.0, 3.0, 0.0, 0.0 ], [ 0.0, -3.0, 3.0, 12.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 20.4, -6.4, -6.4, -0.0, 0.0, 0.0 ], [ -6.4, 33.8, 7.1, 6.1, 0.0, 0.0 ], [ -6.4, 7.1, 33.8, -6.1, 0.0, 0.0 ], [ 0.0, 6.1, -6.1, 85.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 83.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 83.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.68, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ga2Te5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.4372782, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2371.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23710", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23710" }, { "name": "ICSD", "value": "26624" }, { "name": "ICSD", "value": "158273" }, { "name": "ICSD", "value": "18210" }, { "name": "ICSD", "value": "168831" }, { "name": "ICSD", "value": "88200" }, { "name": "ICSD", "value": "166236" }, { "name": "ICSD", "value": "161962" }, { "name": "ICSD", "value": "246315" }, { "name": "ICSD", "value": "246316" }, { "name": "ICSD", "value": "246314" }, { "name": "ICSD", "value": "163194" }, { "name": "ICSD", "value": "155807" }, { "name": "ICSD", "value": "163196" }, { "name": "ICSD", "value": "110781" }, { "name": "ICSD", "value": "110782" }, { "name": "ICSD", "value": "110783" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23710" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium hydride", "Magnesium hydride - alpha", "Magnesium deuteride, HP", "Magnesium dideuteride - alpha", "Magnesium deuteride", "Magnesium deuteride - alpha", "Magnesium hydride (1/2) - alpha" ], "chemicalFormula": "MgH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4238701154685416, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 61.391618800269875, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.27929928574666657, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7097, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 132.0, 29.0, 29.0, 0.0, 0.0, 0.0 ], [ 29.0, 73.0, 33.0, 0.0, 0.0, 0.0 ], [ 29.0, 33.0, 73.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 51.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 36.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 36.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.7, -2.4, -2.4, 0.0, 0.0, 0.0 ], [ -2.4, 18.1, -7.3, 0.0, 0.0, 0.0 ], [ -2.4, -7.3, 18.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 27.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.63, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg2H4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.82193243, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23710.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23711", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23711" }, { "name": "ICSD", "value": "155808" }, { "name": "ICSD", "value": "88199" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23711" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium deuteride - gamma", "Magnesium hydride - gamma" ], "chemicalFormula": "MgH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4501025347819319, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 120.56208337445095, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2786500549133333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0006492308333334584, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6284, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 99.0, 19.0, 34.0, 0.0, 0.0, 0.0 ], [ 19.0, 85.0, 32.0, 0.0, 0.0, 0.0 ], [ 34.0, 32.0, 78.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 38.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 36.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 32.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.9, -0.9, -4.8, 0.0, 0.0, 0.0 ], [ -0.9, 14.0, -5.2, 0.0, 0.0, 0.0 ], [ -4.8, -5.2, 17.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 26.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 31.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg4H8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.63607409, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23711.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23712", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23712" }, { "name": "ICSD", "value": "155809" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23712" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium hydride - HP1" ], "chemicalFormula": "MgH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.766551721712276, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 98.9653348674252, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19761773991333342, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08168154583333331, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9527999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0250000000000004e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 109.0, 33.0, 50.0, 0.0, 0.0, 0.0 ], [ 33.0, 109.0, 38.0, 0.0, 0.0, 0.0 ], [ 50.0, 38.0, 91.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 35.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 48.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.6, -1.6, -6.3, 0.0, 0.0, 0.0 ], [ -1.6, 10.9, -3.6, 0.0, 0.0, 0.0 ], [ -6.3, -3.6, 16.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 28.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 104.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.91, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg4H8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.66368631, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23712.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23713", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23713" }, { "name": "ICSD", "value": "261185" }, { "name": "ICSD", "value": "1090" }, { "name": "ICSD", "value": "261635" }, { "name": "ICSD", "value": "261636" }, { "name": "ICSD", "value": "156883" }, { "name": "ICSD", "value": "156881" }, { "name": "ICSD", "value": "260873" }, { "name": "ICSD", "value": "619339" }, { "name": "ICSD", "value": "81425" }, { "name": "ICSD", "value": "156882" }, { "name": "ICSD", "value": "155987" }, { "name": "ICSD", "value": "157944" }, { "name": "ICSD", "value": "23870" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23713" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium hydride", "Calcium dihydride", "Calcium hydride - NP", "Calcium deuteride" ], "chemicalFormula": "CaH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.959076175809292, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 142.71732143754645, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6589498832466667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.028, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 87.0, 23.0, 19.0, 0.0, 0.0, 0.0 ], [ 23.0, 96.0, 30.0, 0.0, 0.0, 0.0 ], [ 19.0, 30.0, 94.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 27.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 33.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 35.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.6, -2.5, -1.8, 0.0, 0.0, 0.0 ], [ -2.5, 12.1, -3.3, 0.0, 0.0, 0.0 ], [ -1.8, -3.3, 12.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 37.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 30.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca4H8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.82009233, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23713.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23714", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23714" }, { "name": "ICSD", "value": "33160" }, { "name": "ICSD", "value": "163569" }, { "name": "ICSD", "value": "81426" }, { "name": "ICSD", "value": "155988" }, { "name": "ICSD", "value": "69077" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23714" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Strontium dihydride", "Strontium hydride", "Strontium dideuteride", "Strontium deuteride" ], "chemicalFormula": "SrH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.317780665788845, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.4499184263538, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6371243957466662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1544, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 67.0, 20.0, 15.0, 0.0, 0.0, 0.0 ], [ 20.0, 76.0, 25.0, 0.0, 0.0, 0.0 ], [ 15.0, 25.0, 74.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 27.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 16.6, -3.7, -2.2, 0.0, 0.0, 0.0 ], [ -3.7, 15.7, -4.6, 0.0, 0.0, 0.0 ], [ -2.2, -4.6, 15.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 50.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 37.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr4H8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.29921312, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23714.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23715", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23715" }, { "name": "ICSD", "value": "62561" }, { "name": "ICSD", "value": "615913" }, { "name": "ICSD", "value": "155989" }, { "name": "ICSD", "value": "400343" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23715" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Barium hydride", "Barium deuteride" ], "chemicalFormula": "BaH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.106338632251029, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 225.39229842073823, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5863906157466664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8699, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.833333333333333e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 48.0, 17.0, 15.0, 0.0, 0.0, 0.0 ], [ 17.0, 56.0, 23.0, 0.0, 0.0, 0.0 ], [ 15.0, 23.0, 57.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 24.1, -5.6, -4.2, 0.0, 0.0, 0.0 ], [ -5.6, 22.7, -7.7, 0.0, 0.0, 0.0 ], [ -4.2, -7.7, 21.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 65.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 63.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 53.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba4H8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.66177228, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23715.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23717", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23717" }, { "name": "ICSD", "value": "156224" }, { "name": "ICSD", "value": "4258" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23717" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium magnesium bis(phosphate(V)) dihydrate", "Collinsite", "Magnesium dicalcium phosphate dihydrate *" ], "chemicalFormula": "Ca2MgP2(H2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8609428675428483, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 191.78956547497353, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.67074962095634, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0012390621929823098, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3863, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ca2Mg1P2H4O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -122.43692675, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23717.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23719", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23719" }, { "name": "ICSD", "value": "156311" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23719" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Beryllium aluminium hydride - alpha" ], "chemicalFormula": "BeAlH5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.060873853313046, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.45559678047212, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11897313901428573, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010111892380952892, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2039999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 1.0, 0.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.09458, 0.0, -3e-05 ], [ 0.0001, 0.03488, 0.00875, 0.0, 0.03568, 0.0 ], [ 0.0, 0.0, 0.0, -0.01985, 0.0, 0.03093 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03488, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Be2Al2H10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.01818348, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23719.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23720", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23720" }, { "name": "ICSD", "value": "156312" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23720" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Beryllium aluminium hydride - beta (HP)" ], "chemicalFormula": "BeAlH5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.125249026666352, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 121.10668901430061, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11736864044285714, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011716390952381417, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.601, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Be2Al2H10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.9957205, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23720.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23722", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23722" }, { "name": "ICSD", "value": "29080" }, { "name": "ICSD", "value": "28843" }, { "name": "ICSD", "value": "29079" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23722" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Deuterium chloride", "Hydrogen chloride" ], "chemicalFormula": "HCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.604150907752758, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 23.249347718674514, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3976033840600002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2731452300000001, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "H1Cl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -3.69838087, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23722.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23723", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23723" }, { "name": "ICSD", "value": "157072" }, { "name": "ICSD", "value": "26829" }, { "name": "ICSD", "value": "20006" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23723" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Syngenite", "Dipotassium calcium sulfate(VI) hydrate", "Dipotassium calcium bis(sulfate(VI)) hydrate" ], "chemicalFormula": "K2CaH2S2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.474422676112077, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 440.7864734251471, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3570144235384376, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002770442968748732, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3783, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K4Ca2H4S4O18", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -186.83233142, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23723.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23724", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23724" }, { "name": "ICSD", "value": "157166" }, { "name": "ICSD", "value": "157175" }, { "name": "ICSD", "value": "157176" }, { "name": "ICSD", "value": "157177" }, { "name": "ICSD", "value": "157178" }, { "name": "ICSD", "value": "157179" }, { "name": "ICSD", "value": "157180" }, { "name": "ICSD", "value": "157181" }, { "name": "ICSD", "value": "157182" }, { "name": "ICSD", "value": "157183" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23724" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium deuteriocarbonate - III", "Potassium hydrogencarbonate - III" ], "chemicalFormula": "KHCO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1265420382883358, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 156.35250426102598, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9087500335200005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016257977499999576, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0058, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2H2C2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.43263156, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23724.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23729", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23729" }, { "name": "ICSD", "value": "173448" }, { "name": "ICSD", "value": "158250" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23729" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium beryllium hydride" ], "chemicalFormula": "NaBeH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5569323155944945, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 37.356573478453186, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14094513817199966, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12587382066666652, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9154, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.1320000000000004e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na1Be1H3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.46638362, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23729.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2373", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2373" }, { "name": "ICSD", "value": "633151" }, { "name": "ICSD", "value": "633150" }, { "name": "ICSD", "value": "103590" }, { "name": "ICSD", "value": "103591" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2373" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron praseodymium (2/1)" ], "chemicalFormula": "PrFe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.009320394102891, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 104.74002999979058, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11716856333333325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11716856333333414, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2789417833333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr2Fe4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.69792906, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2373.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23730", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23730" }, { "name": "ICSD", "value": "163200" }, { "name": "ICSD", "value": "168356" }, { "name": "ICSD", "value": "168357" }, { "name": "ICSD", "value": "159174" }, { "name": "ICSD", "value": "158280" }, { "name": "ICSD", "value": "90282" }, { "name": "ICSD", "value": "158251" }, { "name": "ICSD", "value": "159720" }, { "name": "ICSD", "value": "91795" }, { "name": "ICSD", "value": "159898" }, { "name": "ICSD", "value": "180350" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23730" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium magnesium trihydride", "Sodium magnesium hydride", "Sodium magnesium trideuteride", "Sodium magnesium deuteride" ], "chemicalFormula": "NaMgH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.485954040428247, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 224.92210035021762, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.29493591117199963, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.103, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4Mg4H12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.40133124, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23730.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23731", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23731" }, { "name": "ICSD", "value": "38139" }, { "name": "ICSD", "value": "158571" }, { "name": "ICSD", "value": "100077" }, { "name": "ICSD", "value": "200761" }, { "name": "ICSD", "value": "20199" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23731" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dioptase", "Hexacopper cyclo-hexasilicate hexahydrate", "Copper catena-silicate hydrate" ], "chemicalFormula": "SiCu(HO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.193091913045976, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 491.89118030846504, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9276299763216673, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06407660739583232, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.059499999999999886, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12499999583333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Si6Cu6H12O24", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -290.14586189, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23731.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23733", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23733" }, { "name": "ICSD", "value": "2934" }, { "name": "ICSD", "value": "158577" }, { "name": "ICSD", "value": "182324" }, { "name": "ICSD", "value": "182325" }, { "name": "ICSD", "value": "182326" }, { "name": "ICSD", "value": "417591" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23733" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricopper dicarbonate dihydroxide", "Azurite", "Copper Dihydroxide bis(carbonate)" ], "chemicalFormula": "Cu3H2(CO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.569560992340802, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 320.6773876047043, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3661070029826665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0089180741666679, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1766000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cu6H4C4O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -183.16873186, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23733.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23734", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23734" }, { "name": "ICSD", "value": "158937" }, { "name": "ICSD", "value": "8228" }, { "name": "ICSD", "value": "31281" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23734" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Newberyite", "Magnesium hydrogenphosphate(V) trihydrate" ], "chemicalFormula": "MgP(HO)7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0824914544470317, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1112.060211440622, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.939159095370953, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004298924062499765, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2566, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg8P8H56O56", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -722.68915243, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23734.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23736", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23736" }, { "name": "ICSD", "value": "159173" }, { "name": "ICSD", "value": "181326" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23736" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Lithium magnesium trihydride", "Lithium magnesium hydride" ], "chemicalFormula": "LiMgH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.2044740733194241, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 94.49164774271195, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3518135351719998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008867852000001175, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0494, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3c", "name": "Space Group" }, { "scalars": 161, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 86.0, 23.0, 15.0, 3.0, 0.0, 0.0 ], [ 23.0, 86.0, 15.0, -3.0, -0.0, 0.0 ], [ 15.0, 15.0, 83.0, 0.0, -0.0, 0.0 ], [ 3.0, -3.0, 0.0, 32.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, 32.0, 3.0 ], [ 0.0, 0.0, 0.0, -0.0, 3.0, 32.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.7, -3.1, -1.7, -1.4, 0.0, -0.0 ], [ -3.1, 12.7, -1.7, 1.4, 0.0, -0.0 ], [ -1.7, -1.7, 12.7, -0.0, 0.0, 0.0 ], [ -1.4, 1.4, -0.0, 31.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 31.8, -2.8 ], [ -0.0, -0.0, 0.0, 0.0, -2.8, 31.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 0.013305, -0.004365 ], [ -0.004365, 0.004365, 0.0, 0.013305, 0.0, 0.0 ], [ -0.24027, -0.24027, -0.23706, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23706, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Li2Mg2H6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.96145655, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23736.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23737", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23737" }, { "name": "ICSD", "value": "181941" }, { "name": "ICSD", "value": "181939" }, { "name": "ICSD", "value": "638209" }, { "name": "ICSD", "value": "56061" }, { "name": "ICSD", "value": "159175" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23737" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Potassium magnesium trihydride - unstable I", "Potassium magnesium trihydride - stable", "Potassium magnesium hydride" ], "chemicalFormula": "KMgH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6934055202645262, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 65.13786381935667, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3453911601719998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.458, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 66.0, 19.0, 19.0, 0.0, 0.0, 0.0 ], [ 19.0, 66.0, 19.0, 0.0, 0.0, 0.0 ], [ 19.0, 19.0, 66.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 38.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 38.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 38.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.6, -4.0, -4.0, 0.0, 0.0, 0.0 ], [ -4.0, 17.6, -4.0, 0.0, 0.0, 0.0 ], [ -4.0, -4.0, 17.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 26.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 26.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K1Mg1H3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.1386524, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23737.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23738", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23738" }, { "name": "ICSD", "value": "159176" }, { "name": "ICSD", "value": "159899" }, { "name": "ICSD", "value": "88052" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23738" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium magnesium deuteride", "Rubidium magnesium hydride" ], "chemicalFormula": "RbMgH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5686461788596437, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 437.51415638817343, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3218648851719995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5404999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb6Mg6H18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.32495329, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23738.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23739", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23739" }, { "name": "ICSD", "value": "159307" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23739" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silane - V" ], "chemicalFormula": "SiH4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.7469873753591153, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 285.58426567911965, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10657771939599954, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.562100000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Si4H16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.66880693, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23739.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23740", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23740" }, { "name": "ICSD", "value": "159331" }, { "name": "ICSD", "value": "40828" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23740" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dimagnesium phosphate(V) hydroxide - epsilon" ], "chemicalFormula": "Mg2PHO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.75741239202972, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 386.8319308561319, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8109457317183595, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9826999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg8P4H4O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -233.18723737, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23740.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23742", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23742" }, { "name": "ICSD", "value": "29438" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23742" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium hexaoxotetrahydroxopentaborate dihydrate" ], "chemicalFormula": "CsB5(H2O3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.155492587194948, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1192.5931300112713, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1874209401843596, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.6249, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs4B20H32O48", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -671.35176259, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23742.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23743", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23743" }, { "name": "ICSD", "value": "22071" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23743" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium trichloride hexahydrate", "Chloraluminite" ], "chemicalFormula": "AlH12(ClO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6327601459362062, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 491.0795952075426, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5638023757145454, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.1391, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Al2H24Cl6O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -212.37893879, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23743.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23745", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23745" }, { "name": "ICSD", "value": "160681" }, { "name": "ICSD", "value": "160682" }, { "name": "ICSD", "value": "838" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23745" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diammonium selenate(VI)" ], "chemicalFormula": "H8Se(NO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0835994117540153, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 285.3655908956944, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9649834658209168, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1476833291097499, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6061, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H16Se2N4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.44008148, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23745.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23748", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23748" }, { "name": "ICSD", "value": "161275" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23748" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium dioxohydroxoborate", "Szaibelyite" ], "chemicalFormula": "MgBHO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6568144623412935, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 420.61826918756566, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.640496256714444, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4376999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg8B8H8O24", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -320.43639669, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23748.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2375", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2375" }, { "name": "ICSD", "value": "647184" }, { "name": "ICSD", "value": "105491" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2375" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium palladium (1/3) - HT", "Neptunium palladium (1/3)" ], "chemicalFormula": "NpPd3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.028285006234908, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.89892336200903, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1752504509374999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0404942, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np1Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.16108437, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2375.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23750", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23750" }, { "name": "ICSD", "value": "162079" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23750" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimethyl(trifluoromethyl)silane" ], "chemicalFormula": "SiH9C4F3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.2261875328533016, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 385.12915041921354, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7279282133029404, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2985560058700969, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.367, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Si2H18C8F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -176.24264159, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23750.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23751", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23751" }, { "name": "ICSD", "value": "94940" }, { "name": "ICSD", "value": "162260" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23751" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium magnesium deuteride", "Cesium magnesium hydride" ], "chemicalFormula": "CsMgH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1549756431284792, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 253.00535572839414, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3206713121719995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004143734333333704, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6161000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs3Mg3H9", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.3153295, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23751.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23752", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23752" }, { "name": "ICSD", "value": "162261" }, { "name": "ICSD", "value": "94942" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23752" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dicesium magnesium hydride", "Dicesium magnesium deuteride" ], "chemicalFormula": "Cs2MgH4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4900424144018842, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 139.9534980565075, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30475626278285667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006869112285712742, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9953000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 33.0, 10.0, 5.0, 0.0, 0.0, 0.0 ], [ 10.0, 33.0, 5.0, 0.0, 0.0, 0.0 ], [ 5.0, 5.0, 19.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 25.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 34.0, -9.5, -7.0, -0.0, 0.0, 0.0 ], [ -9.5, 34.0, -7.0, -0.0, 0.0, 0.0 ], [ -7.0, -7.0, 58.0, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 141.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 141.9, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 39.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.49, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cs2Mg1H4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.39706536, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23752.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23755", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23755" }, { "name": "ICSD", "value": "162709" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23755" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium hydrogen sesquioxalate hydrate" ], "chemicalFormula": "BaH3C3O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7078031104787845, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 707.3839108833729, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8388655468471424, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.050170049843750064, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8525, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4H12C12O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -378.79684686, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23755.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23758", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23758" }, { "name": "ICSD", "value": "163378" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23758" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium potassium tetrahydridoborate" ], "chemicalFormula": "KNa(BH4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.190429813745871, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.0156252469672, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.457788851441111, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0029888737500001206, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.3522, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K1Na1B2H8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.18015251, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23758.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23759", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23759" }, { "name": "ICSD", "value": "163570" }, { "name": "ICSD", "value": "163571" }, { "name": "ICSD", "value": "163572" }, { "name": "ICSD", "value": "163573" }, { "name": "ICSD", "value": "163574" }, { "name": "ICSD", "value": "163575" }, { "name": "ICSD", "value": "163576" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23759" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium dihydride" ], "chemicalFormula": "SrH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.559843216440795, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.6238330781897, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.59316452408, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.043959871666666483, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3011, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.316666666666667e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr2H4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.88584733, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23759.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23763", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23763" }, { "name": "ICSD", "value": "163660" }, { "name": "ICSD", "value": "605" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23763" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Panichiite", "Ammonium hexachlorostannate", "Diammonium hexachlorostannate" ], "chemicalFormula": "SnH8(NCl3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3015466598350023, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 265.15048943771603, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0524907713694114, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3166, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sn1H8N2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.24785207, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23763.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23764", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23764" }, { "name": "ICSD", "value": "67332" }, { "name": "ICSD", "value": "67333" }, { "name": "ICSD", "value": "87436" }, { "name": "ICSD", "value": "202358" }, { "name": "ICSD", "value": "87438" }, { "name": "ICSD", "value": "163889" }, { "name": "ICSD", "value": "163890" }, { "name": "ICSD", "value": "17046" }, { "name": "ICSD", "value": "75933" }, { "name": "ICSD", "value": "75934" }, { "name": "ICSD", "value": "245887" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23764" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimagnesium phyllo--disilicate tetrahydroxide", "Lizardite 1T", "Magnesium phyllo-disilicate tetrahydroxide", "Trimagnesium phyllo-tetrahydroxopentaoxodisilicate - 1T", "Trimagnesium phyllo-pentaoxotetrahydroxodisilicate", "Trimagnesium phyllo-disilicate tetrahydroxide" ], "chemicalFormula": "Mg3Si2H4O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4962479021068176, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 184.33900690784552, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.638753015040556, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0002612624999995816, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2447, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P31m", "name": "Space Group" }, { "scalars": 157, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg3Si2H4O9", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.18716027, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23764.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23768", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23768" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23768" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "AlZnH4O2F5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9504320825152774, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 251.47921516557219, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4398727740715382, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0032163038461474613, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0567, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Al2Zn2H8O4F10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.53336697, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23768.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2377", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2377" }, { "name": "ICSD", "value": "103816" }, { "name": "ICSD", "value": "634697" }, { "name": "ICSD", "value": "634695" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2377" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium molybdenum (1/3)" ], "chemicalFormula": "GaMo3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.633795694798495, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.25652032493541, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15113121625000048, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ga2Mo6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.4445571, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2377.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23771", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23771" }, { "name": "ICSD", "value": "249151" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23771" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Samarium(III) triformiate" ], "chemicalFormula": "SmH3(CO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.570678460087063, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 132.7305920122953, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8021044315084613, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.055279291201921765, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1122, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.14049, 0.189515 ], [ 0.189515, -0.189515, 0.0, -0.14049, 0.0, 0.0 ], [ 0.07178, 0.07178, -0.20773, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20773, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Sm1H3C3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.94051953, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23771.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23772", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23772" }, { "name": "ICSD", "value": "249343" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23772" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Poly(triaquahexa-mue-cyanido-terbium(III)trisilver(I))" ], "chemicalFormula": "TbAg3H6C6(N2O)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1393312229453727, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 732.7818147341059, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5204083291566656, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2610045779644006, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5766999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Tb2Ag6H12C12N12O6", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -322.6757207, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23772.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23774", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23774" }, { "name": "ICSD", "value": "245317" }, { "name": "ICSD", "value": "245318" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23774" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium lithium alanate" ], "chemicalFormula": "K2LiAlH6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.574960112430151, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 249.1752438501102, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36300168667199983, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5761, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Li2Al2H12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.84614465, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23774.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23776", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23776" }, { "name": "ICSD", "value": "417642" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23776" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraaquaberyllium dichloride" ], "chemicalFormula": "BeH8(ClO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4998183872202826, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 673.0616141468794, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.552286186198666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.341, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Be4H32Cl8O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -289.48975769, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23776.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23777", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23777" }, { "name": "ICSD", "value": "249438" }, { "name": "ICSD", "value": "249439" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23777" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dimethylammonium trifluoromethanesulfonate" ], "chemicalFormula": "H8C3SN(OF)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5469002504923, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 837.9906519464873, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0808644350775005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24590804070958594, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.8094, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "H32C12S4N4O12F12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -410.03597273, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23777.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23778", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23778" }, { "name": "ICSD", "value": "245376" }, { "name": "ICSD", "value": "245377" }, { "name": "ICSD", "value": "245378" }, { "name": "ICSD", "value": "245379" }, { "name": "ICSD", "value": "29364" }, { "name": "ICSD", "value": "29365" }, { "name": "ICSD", "value": "29366" }, { "name": "ICSD", "value": "16692" }, { "name": "ICSD", "value": "56901" }, { "name": "ICSD", "value": "15432" }, { "name": "ICSD", "value": "15433" }, { "name": "ICSD", "value": "100303" }, { "name": "ICSD", "value": "100304" }, { "name": "ICSD", "value": "100305" }, { "name": "ICSD", "value": "43490" }, { "name": "ICSD", "value": "170090" }, { "name": "ICSD", "value": "40049" }, { "name": "ICSD", "value": "280179" }, { "name": "ICSD", "value": "245371" }, { "name": "ICSD", "value": "245372" }, { "name": "ICSD", "value": "245373" }, { "name": "ICSD", "value": "245374" }, { "name": "ICSD", "value": "245375" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23778" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Carbamide (Urea)", "Urea" ], "chemicalFormula": "H4CN2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.3302813819526729, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.92932772522607, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7939452361549995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0712, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-42_1m", "name": "Space Group" }, { "scalars": 113, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H8C2N4O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -97.34832882, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23778.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23779", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23779" }, { "name": "ICSD", "value": "174401" }, { "name": "ICSD", "value": "83732" }, { "name": "ICSD", "value": "249550" }, { "name": "ICSD", "value": "249551" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23779" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium hydrogen bis(sulfate(VI))", "Tripotassium hydrogen bis(sulfate)" ], "chemicalFormula": "K3H(SO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.451551168615182, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 420.5319874118108, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2381610872674997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003201853348214101, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5008, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K6H2S4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -157.33081409, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23779.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2378", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2378" }, { "name": "ICSD", "value": "609492" }, { "name": "ICSD", "value": "609518" }, { "name": "ICSD", "value": "609502" }, { "name": "ICSD", "value": "58183" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2378" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium thorium (2/3) - HT", "Aluminium thorium (2/3)" ], "chemicalFormula": "Th3Al2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.936517983895115, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 278.75118286163706, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2276855029999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.049201975000000786, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.17e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th6Al4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.74041567, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2378.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23780", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23780" }, { "name": "ICSD", "value": "89420" }, { "name": "ICSD", "value": "246797" }, { "name": "ICSD", "value": "249552" }, { "name": "ICSD", "value": "249553" }, { "name": "ICSD", "value": "249554" }, { "name": "ICSD", "value": "35196" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23780" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium hydrogenbis(sulfate(VI))", "Trisodium hydrogen bis(sulfate)", "Trisodium deuterium bis(sulfate(VI))" ], "chemicalFormula": "Na3H(SO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3169928173322276, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 751.3727494914123, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1909493554817856, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.1855, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na12H4S8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -314.58525106, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23780.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23781", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23781" }, { "name": "ICSD", "value": "249555" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23781" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trirubidium hydrogen bis(sulfate)" ], "chemicalFormula": "Rb3H(SO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.172557006697861, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 470.58125008044266, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2355094772675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2433000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb6H2S4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.45539615, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23781.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23784", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23784" }, { "name": "ICSD", "value": "419040" }, { "name": "ICSD", "value": "419041" }, { "name": "ICSD", "value": "419045" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23784" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium tetrahydridoborate dihydrate" ], "chemicalFormula": "NaB(H4O)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.142920914675092, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 858.5198363237956, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8877716229688891, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020018531041666066, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.8288, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na8B8H64O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -424.23202746, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23784.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23787", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23787" }, { "name": "ICSD", "value": "151456" }, { "name": "ICSD", "value": "6226" }, { "name": "ICSD", "value": "241227" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23787" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Astrakhanite, zincian", "poly(tetra mu-aqua di mu-sulfato zinc disodium)", "Disodium zinc sulfate(VI) tetrahydrate", "Changoite", "Disodium zinc bis(sulfate(VI)) tetrahydrate" ], "chemicalFormula": "Na2ZnH8(SO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4246858009685592, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 514.4226688165746, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8044390522834004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0021748953500075885, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7877, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na4Zn2H16S4O24", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -265.30885137, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23787.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2379", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2379" }, { "name": "ICSD", "value": "625025" }, { "name": "ICSD", "value": "27139" }, { "name": "ICSD", "value": "625030" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2379" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt silicon (1/2)", "Cobalt silicide (1/2)" ], "chemicalFormula": "CoSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.964461923730632, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 38.50064693904266, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.468113291666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3333333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 234.0, 148.0, 148.0, 0.0, 0.0, 0.0 ], [ 148.0, 234.0, 148.0, 0.0, 0.0, 0.0 ], [ 148.0, 148.0, 234.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 85.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 85.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 85.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.4, -3.3, -3.3, 0.0, 0.0, 0.0 ], [ -3.3, 8.4, -3.3, 0.0, 0.0, 0.0 ], [ -3.3, -3.3, 8.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.59, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co1Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.36514342, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2379.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23790", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23790" }, { "name": "ICSD", "value": "24013" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23790" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ammonium nitrate(V) - IV" ], "chemicalFormula": "H4N2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6490207263927108, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 161.20490485085764, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8851394014433333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17980114463244412, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0879000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H8N4O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -99.05971878, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23790.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23791", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23791" }, { "name": "ICSD", "value": "30560" }, { "name": "ICSD", "value": "61354" }, { "name": "ICSD", "value": "61365" }, { "name": "ICSD", "value": "24711" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23791" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Boric acid", "Sassolite", "Trideuterioboric acid", "Sassolite (deuterated)" ], "chemicalFormula": "B(HO)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4604510136742468, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 281.21761113960457, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.930892312682381, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0656, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "B4H12O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -170.45478609, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23791.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23792", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23792" }, { "name": "ICSD", "value": "34945" }, { "name": "ICSD", "value": "29339" }, { "name": "ICSD", "value": "26820" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23792" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pectolite 1A", "Dicalcium sodium hydrogen catena-trisilicate", "Sodium dicalcium hydrogen catena-trisilicate", "Hydrogen sodium dicalcium catena-trisilicate" ], "chemicalFormula": "NaCa2Si3HO9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7833238427465727, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 396.62730930536577, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1308470206168755, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8456, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na2Ca4Si6H2O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -226.03755637, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23792.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23794", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23794" }, { "name": "ICSD", "value": "23766" }, { "name": "ICSD", "value": "65694" }, { "name": "ICSD", "value": "23765" }, { "name": "ICSD", "value": "14294" }, { "name": "ICSD", "value": "65693" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23794" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Ammonium fluoride", "Tetradeuterioammonium fluoride - I" ], "chemicalFormula": "H4NF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.9969101787338435, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.38353879276075, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1768536938416663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.9622, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 0.029025, 0.0 ], [ 0.0, 0.0, 0.0, 0.029025, 0.0, 0.0 ], [ 0.01356, 0.01356, -0.08069, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08069, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "H8N2F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.78618226, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23794.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23795", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23795" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23795" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "CuH4(OF)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6374819342714355, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.61516366492133, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.53376820104, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02531868500000023, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6739, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11111108888888889, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cu1H4O2F2", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.16924891, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23795.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23797", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23797" }, { "name": "ICSD", "value": "1321" }, { "name": "ICSD", "value": "27730" }, { "name": "ICSD", "value": "1914" }, { "name": "ICSD", "value": "32534" }, { "name": "ICSD", "value": "1913" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23797" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium chlorate(VII) trihydrate" ], "chemicalFormula": "LiH6ClO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8365690683041394, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 290.1198959553465, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2776910272486666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004703199499999755, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2939, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2H12Cl2O14", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -142.79831473, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23797.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23798", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23798" }, { "name": "ICSD", "value": "32568" }, { "name": "ICSD", "value": "67268" }, { "name": "ICSD", "value": "24383" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23798" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Oxonium hydrogendifluoride - high-temperature phase", "Oxonium hydrogendifluoride", "Dideuteriohydrate bis(deuteriofluoride)" ], "chemicalFormula": "H4OF2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5658296804555987, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 246.151156582097, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.716743499729999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0619, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H16O4F8", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -128.20195732, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23798.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23799", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23799" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23799" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "NaZnP2HO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.245612716879305, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 269.473297189048, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4029630827967066, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017678926369040227, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.510800000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na2Zn2P4H2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -150.20667541, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23799.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-238", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-238" }, { "name": "ICSD", "value": "104938" }, { "name": "ICSD", "value": "643303" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-238" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese palladium (1/1)" ], "chemicalFormula": "MnPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.761290417843846, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 61.16480590422201, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20103431818965412, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.235042275, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 192.0, 81.0, 125.0, 0.0, 0.0, 0.0 ], [ 81.0, 192.0, 125.0, 0.0, 0.0, 0.0 ], [ 125.0, 125.0, 161.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 84.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 84.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 65.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.8, 1.8, -9.7, 0.0, 0.0, 0.0 ], [ 1.8, 10.8, -9.7, 0.0, 0.0, 0.0 ], [ -9.7, -9.7, 21.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 134.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 134.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn2Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.46831227, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-238.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23800", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23800" }, { "name": "ICSD", "value": "249738" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23800" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium hydrogensulfate - RT" ], "chemicalFormula": "KHSO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1967268730208653, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1646.9132247577245, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.092075218865357, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4306, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K16H16S16O64", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -630.08839975, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23800.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23801", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23801" }, { "name": "ICSD", "value": "249748" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23801" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium aquapentachloroiridate(III)" ], "chemicalFormula": "K2H2IrCl5O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1641165190391276, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 977.5908167204142, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5454769945263633, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002711476439394289, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8583000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.295454545454545e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K8H8Ir4Cl20O4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -180.18620886, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23801.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23803", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23803" }, { "name": "ICSD", "value": "420004" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23803" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Gallium oxide hydroxide - beta" ], "chemicalFormula": "GaHO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.184995503758131, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 65.8001463995746, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9343257527799995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015278565625000518, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9954, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmn2_1", "name": "Space Group" }, { "scalars": 31, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.37179, 0.0 ], [ 0.0, 0.0, 0.0, 1.13119, 0.0, 0.0 ], [ -0.0416, 1.28589, 1.84833, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.84833, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Ga2H2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.94868997, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23803.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23804", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23804" }, { "name": "ICSD", "value": "29386" }, { "name": "ICSD", "value": "107500" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23804" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dimagnesium iron deuteride", "Magnesium iron hydride (2/1/6)" ], "chemicalFormula": "Mg2FeH6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8147695350531436, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 65.18968331444124, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3856574246355551, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9139999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 165.0, 37.0, 37.0, 0.0, 0.0, 0.0 ], [ 37.0, 165.0, 37.0, 0.0, 0.0, 0.0 ], [ 37.0, 37.0, 165.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 59.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 59.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 59.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.6, -1.2, -1.2, 0.0, 0.0, 0.0 ], [ -1.2, 6.6, -1.2, 0.0, 0.0, 0.0 ], [ -1.2, -1.2, 6.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg2Fe1H6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.55755601, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23804.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23806", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23806" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23806" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "BaAsH3O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7560724816551443, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1044.2958520865143, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0145126860859994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006700025062498227, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9765, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba8As8H24O40", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -460.92315915, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23806.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23807", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23807" }, { "name": "ICSD", "value": "91944" }, { "name": "ICSD", "value": "240375" }, { "name": "ICSD", "value": "166331" }, { "name": "ICSD", "value": "166332" }, { "name": "ICSD", "value": "166333" }, { "name": "ICSD", "value": "166334" }, { "name": "ICSD", "value": "166335" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23807" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Aluminium oxide hydroxide - delta", "Aluminum oxide hydroxide" ], "chemicalFormula": "AlHO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4234560891375385, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.194332759317845, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6627544477799994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03322243624999821, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.6572000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmn2_1", "name": "Space Group" }, { "scalars": 31, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 310.0, 31.0, 69.0, 0.0, 0.0, 0.0 ], [ 31.0, 317.0, 95.0, 0.0, 0.0, 0.0 ], [ 69.0, 95.0, 400.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 122.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 120.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 150.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.4, -0.2, -0.5, 0.0, 0.0, 0.0 ], [ -0.2, 3.4, -0.8, 0.0, 0.0, 0.0 ], [ -0.5, -0.8, 2.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 155.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 152.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 158.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 134.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.16667, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 0.32641, 0.0 ], [ 0.0, 0.0, 0.0, -1.18749, 0.0, 0.0 ], [ 0.10618, -1.60296, -1.83692, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.837347, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Al2H2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.21045408, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23807.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23808", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23808" }, { "name": "ICSD", "value": "409883" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23808" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium scandium (monophosphate-hydrogenmonoborate-monophosphate)" ], "chemicalFormula": "KScBP2HO9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6841331376734647, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 373.4360309598974, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9035033785151425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8467, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "K2Sc2B2P4H2O18", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -219.61940337, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23808.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23809", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23809" }, { "name": "ICSD", "value": "409884" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23809" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium scandium (monophosphate-hydrogenmonoborate-monophosphate)" ], "chemicalFormula": "RbScBP2HO9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0018455728815003, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 385.2126021877079, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.90095187418181, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8011, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Rb2Sc2B2P4H2O18", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -219.27580062, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23809.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2381", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2381" }, { "name": "ICSD", "value": "631008" }, { "name": "ICSD", "value": "631011" }, { "name": "ICSD", "value": "103293" }, { "name": "ICSD", "value": "103294" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2381" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium rhodium (1/1)" ], "chemicalFormula": "ErRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.415579727902678, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 39.298807245501735, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9528683950000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Rh1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.82464411, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2381.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23810", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23810" }, { "name": "ICSD", "value": "416662" }, { "name": "ICSD", "value": "416663" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23810" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium arsenate(V) hydroxide" ], "chemicalFormula": "BaAsHO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.228677483032374, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1741.9774095355694, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.291375232927856, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.774, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.821428571428571e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba16As16H16O64", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -684.75493475, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23810.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23818", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23818" }, { "name": "ICSD", "value": "22315" }, { "name": "ICSD", "value": "416463" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23818" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium lithium trideuteride", "Lithium barium trihydride" ], "chemicalFormula": "BaLiH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7683583196420916, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.90460277624453, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5938470211719995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.213, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba1Li1H3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.52409857, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23818.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23819", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23819" }, { "name": "ICSD", "value": "416136" }, { "name": "ICSD", "value": "281598" }, { "name": "ICSD", "value": "48141" }, { "name": "ICSD", "value": "47142" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23819" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dialuminium hydroxoaquaoctaoxodiphosphate ammonium hydrate", "Ammonium dialuminium hydroxide diphosphate hydrate - water (1/1)", "Ammonium dialuminium hydroxide bis(phosphate) dihydrate", "Dialuminium ammonium hydroxide bis(phosphate) dihydrate" ], "chemicalFormula": "Al2P2H9NO11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3721121890936985, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 881.9821263059764, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.102295825596018, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00902735127142229, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2559000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Al8P8H36N4O44", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -618.157885, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23819.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23827", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23827" }, { "name": "ICSD", "value": "418948" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23827" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Heptastrontium dodecahydride dichloride" ], "chemicalFormula": "Sr7(H6Cl)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3782970251402515, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 342.2735742695551, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9773568023790475, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8615000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6", "name": "Space Group" }, { "scalars": 174, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr7H12Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.69673213, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23827.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23828", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23828" }, { "name": "ICSD", "value": "418949" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23828" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Heptastrontium dodecahydride dibromide" ], "chemicalFormula": "Sr7(H6Br)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.685010972446315, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 353.8461726826506, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.87269134064, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7046, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6", "name": "Space Group" }, { "scalars": 174, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr7H12Br2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.24908504, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23828.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23831", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23831" }, { "name": "ICSD", "value": "261281" }, { "name": "ICSD", "value": "260037" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23831" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Poly(mue2-hydroxido-mue4-sulfato-neodymium(III))", "Neodymium hydroxo sulfate(VI)" ], "chemicalFormula": "NdHSO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.520181558355192, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 378.105601017933, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6411714170540614, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5593, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd4H4S4O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -215.06590801, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23831.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23835", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23835" }, { "name": "ICSD", "value": "260202" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23835" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Guanidinium tetrabromidomercurate(II)" ], "chemicalFormula": "HgH12C2(Br2N3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.82423582752687, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 753.0160728361029, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5638993564088003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7644, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Hg2H24C4Br8N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -251.91970741, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23835.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23837", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23837" }, { "name": "ICSD", "value": "260292" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23837" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Neodymium(III) tris(formate)" ], "chemicalFormula": "NdH3(CO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4038433164998194, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 136.25159728301887, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.802061912662308, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04963308701923097, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1895999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 0.15119, -0.174085 ], [ -0.174085, 0.174085, 0.0, 0.15119, 0.0, 0.0 ], [ -0.04562, -0.04562, 0.23377, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23377, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Nd1H3C3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.98862398, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23837.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23838", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23838" }, { "name": "ICSD", "value": "59806" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23838" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diaqua-mue4-oxalato-di-mue6-phosphato(V)-tetrazinc" ], "chemicalFormula": "Zn2PH2CO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.422183318496143, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 558.6218391307484, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9493551171411723, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020928825072114243, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5229999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Zn8P4H8C4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -314.51498132, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23838.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2384", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2384" }, { "name": "ICSD", "value": "163360" }, { "name": "ICSD", "value": "641626" }, { "name": "ICSD", "value": "44693" }, { "name": "ICSD", "value": "52005" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2384" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum phosphide", "Lanthanum phosphide - B1" ], "chemicalFormula": "LaP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.09316225751146, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.386234002177574, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.580471172797619, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La1P1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.49189604, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2384.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23843", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23843" }, { "name": "ICSD", "value": "403078" }, { "name": "ICSD", "value": "8255" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23843" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium hydrogenselenate(IV)" ], "chemicalFormula": "LiHSeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.840868284603506, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 315.4226584947943, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6394205284939585, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3019, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.75e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4H4Se4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -124.69731432, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23843.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23844", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23844" }, { "name": "ICSD", "value": "200744" }, { "name": "ICSD", "value": "8267" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23844" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury hydroxide fluoride", "Mercury fluoride hydroxide" ], "chemicalFormula": "HgHOF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.1798316178952195, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 218.87780161713238, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3854327202649999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.448, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Hg4H4O4F4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.95578418, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23844.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23846", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23846" }, { "name": "ICSD", "value": "9345" }, { "name": "ICSD", "value": "18094" }, { "name": "ICSD", "value": "28833" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23846" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Potassium hydrogendifluoride", "Potassium hydrogendifluoride - alpha" ], "chemicalFormula": "KHF2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3038405318294917, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 112.58865065012024, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5551363927499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.9611, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 47.0, 24.0, 13.0, 0.0, 0.0, 0.0 ], [ 24.0, 47.0, 13.0, 0.0, 0.0, 0.0 ], [ 13.0, 13.0, 46.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 22.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 28.9, -13.3, -4.4, 0.0, 0.0, 0.0 ], [ -13.3, 28.9, -4.4, 0.0, 0.0, 0.0 ], [ -4.4, -4.4, 24.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 112.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 112.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 46.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.74, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K2H2F4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.80054816, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23846.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23849", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23849" }, { "name": "ICSD", "value": "34263" }, { "name": "ICSD", "value": "62089" }, { "name": "ICSD", "value": "22347" }, { "name": "ICSD", "value": "62124" }, { "name": "ICSD", "value": "20617" }, { "name": "ICSD", "value": "201530" }, { "name": "ICSD", "value": "201531" }, { "name": "ICSD", "value": "201532" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23849" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium sulfate hydrate", "Dilithium sulfate(VI) hydrate", "Dilithium sulfate monohydrate", "Lithium sulfate monohydrate" ], "chemicalFormula": "Li2H2SO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9734123038985445, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 215.34512645606114, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1010221662552495, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010832969250001767, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5815, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4H4S2O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -111.87602855, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23849.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2385", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2385" }, { "name": "ICSD", "value": "150659" }, { "name": "ICSD", "value": "626854" }, { "name": "ICSD", "value": "626856" }, { "name": "ICSD", "value": "626863" }, { "name": "ICSD", "value": "626867" }, { "name": "ICSD", "value": "106523" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2385" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Chromium tantalum (2/1)", "Chromium tantalum (2/1) - LT" ], "chemicalFormula": "TaCr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.337186913563855, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.46939970210252, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.12381900166666664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9333333333333336e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 340.0, 196.0, 196.0, 0.0, 0.0, 0.0 ], [ 196.0, 340.0, 196.0, 0.0, 0.0, 0.0 ], [ 196.0, 196.0, 340.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 91.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 91.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 91.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.1, -1.9, -1.9, 0.0, 0.0, 0.0 ], [ -1.9, 5.1, -1.9, 0.0, 0.0, 0.0 ], [ -1.9, -1.9, 5.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 244.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 244.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 244.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ta2Cr4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.00400493, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2385.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23850", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23850" }, { "name": "ICSD", "value": "14008" }, { "name": "ICSD", "value": "34290" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23850" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium amide", "Sodium dideuterioamide" ], "chemicalFormula": "NaH2N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.3082143951166585, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 198.0761704531145, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5278899899049998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9459, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0625e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4H8N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.42541482, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23850.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23852", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23852" }, { "name": "ICSD", "value": "16641" }, { "name": "ICSD", "value": "44802" }, { "name": "ICSD", "value": "34627" }, { "name": "ICSD", "value": "35191" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23852" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium carbonate hydrogencarbonate dihydrate", "Sodium hydrogen bis(carbonate) dihydrate", "Trona" ], "chemicalFormula": "Na3H5(CO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0635602184360726, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 363.7638636447963, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7913108419777772, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0009837375000092408, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6108, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na6H10C4O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -209.39534736, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23852.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23856", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23856" }, { "name": "ICSD", "value": "34888" }, { "name": "ICSD", "value": "26892" }, { "name": "ICSD", "value": "27543" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23856" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium hydroxide" ], "chemicalFormula": "LiHO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.3981428188706417, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.88567738088916, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.837904628289999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0057, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.333333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 64.0, 6.0, 2.0, 0.0, 0.0, 0.0 ], [ 6.0, 64.0, 2.0, 0.0, 0.0, 0.0 ], [ 2.0, 2.0, 12.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 36.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 15.8, -1.5, -2.1, 0.0, 0.0, 0.0 ], [ -1.5, 15.8, -2.1, 0.0, 0.0, 0.0 ], [ -2.1, -2.1, 84.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 3592.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 3592.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 113.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li2H2O2", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.79108809, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23856.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23857", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23857" }, { "name": "ICSD", "value": "35152" }, { "name": "ICSD", "value": "35153" }, { "name": "ICSD", "value": "66321" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23857" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaamminecobalt(III) pentachlorocuprate" ], "chemicalFormula": "CoCuH18N6Cl5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.924599370268545, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2774.2540511271213, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7731272338141935, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0073464381067731566, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49540000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03225737862903226, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3c", "name": "Space Group" }, { "scalars": 228, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Co8Cu8H144N48Cl40", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -1179.80140062, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23857.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23858", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23858" }, { "name": "ICSD", "value": "35759" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23858" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trans-diammine-trans-dichloro-trans-dihydroxoplatinum(IV)" ], "chemicalFormula": "H8PtN2(ClO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.24404842298909, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 341.998057920946, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9235363135159991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06560932517466611, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7313, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "H16Pt2N4Cl4O4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -145.40980678, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23858.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23859", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23859" }, { "name": "ICSD", "value": "25601" }, { "name": "ICSD", "value": "37199" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23859" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium hydride chloride" ], "chemicalFormula": "CaHCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.490166606509578, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 102.07822120001181, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7444483372933333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8367999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2H2Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.45126552, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23859.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23860", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23860" }, { "name": "ICSD", "value": "37200" }, { "name": "ICSD", "value": "25602" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23860" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium hydride chloride" ], "chemicalFormula": "SrHCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4364752979242303, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.9142798138098, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8060867456266665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.044700000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2H2Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.19160929, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23860.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23861", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23861" }, { "name": "ICSD", "value": "37201" }, { "name": "ICSD", "value": "25603" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23861" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium hydride chloride" ], "chemicalFormula": "BaHCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.01097474273339, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 143.89601375238317, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8175632956266663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4827000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2H2Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.74615085, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23861.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23862", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23862" }, { "name": "ICSD", "value": "37203" }, { "name": "ICSD", "value": "25547" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23862" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium hydride iodide" ], "chemicalFormula": "BaHI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.9163406431456025, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.1740628477979, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2642380145399998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8161, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2H2I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.95661569, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23862.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23866", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23866" }, { "name": "ICSD", "value": "38432" }, { "name": "ICSD", "value": "26658" }, { "name": "ICSD", "value": "60943" }, { "name": "ICSD", "value": "60942" }, { "name": "ICSD", "value": "38431" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23866" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dihydrogen selenium tetraoxide", "Selenic(VI) acid", "Selenic acid" ], "chemicalFormula": "H2SeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6632881861504316, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 361.5592293836993, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1588235576191066, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3830999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H8Se4O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -140.05475725, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23866.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2387", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2387" }, { "name": "ICSD", "value": "102811" }, { "name": "ICSD", "value": "653254" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2387" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium zinc (2/1)", "Zinc thorium (1/2)" ], "chemicalFormula": "Th2Zn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.82718242619197, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 162.41171807051376, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14670473666666575, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th4Zn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.07227922, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2387.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23870", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23870" }, { "name": "ICSD", "value": "56073" }, { "name": "ICSD", "value": "261353" }, { "name": "ICSD", "value": "33670" }, { "name": "ICSD", "value": "33671" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23870" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium hydride", "Sodium deuteride", "Sodium hydride - low pressure phase" ], "chemicalFormula": "NaH", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.3943800865588898, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 28.57838451539011, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2663584868100002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7382, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 43.0, 12.0, 12.0, 0.0, 0.0, 0.0 ], [ 12.0, 43.0, 12.0, 0.0, 0.0, 0.0 ], [ 12.0, 12.0, 43.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 22.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 26.2, -5.6, -5.6, 0.0, 0.0, 0.0 ], [ -5.6, 26.2, -5.6, 0.0, 0.0, 0.0 ], [ -5.6, -5.6, 26.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 44.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 44.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 44.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na1H1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.08530187, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23870.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23872", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23872" }, { "name": "ICSD", "value": "31248" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23872" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricalcium dialuminium sulfate octafluoride dihydroxide dihydrate", "Creedite" ], "chemicalFormula": "Ca3Al2H6S(OF)8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6407719264904386, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 619.1146273720808, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.908673943225089, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0004895927976171777, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.7404, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Ca6Al4H12S2O16F16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -326.13621433, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23872.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23875", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23875" }, { "name": "ICSD", "value": "40290" }, { "name": "ICSD", "value": "34239" }, { "name": "ICSD", "value": "163013" }, { "name": "ICSD", "value": "15087" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23875" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Eriochalcite", "Copper chloride dihydrate" ], "chemicalFormula": "CuH4(ClO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.416410087543002, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.30867772909005, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1820092437222225, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04022022055555485, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4636, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11111117222222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmna", "name": "Space Group" }, { "scalars": 53, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cu2H8Cl4O4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.34003996, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23875.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23876", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23876" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23876" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "H8S(NO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6497529908551625, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 532.0137430962156, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.215800818518834, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007390076499999232, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9871, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H32S4N8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -321.82888062, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23876.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23879", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23879" }, { "name": "ICSD", "value": "91884" }, { "name": "ICSD", "value": "91885" }, { "name": "ICSD", "value": "91886" }, { "name": "ICSD", "value": "202223" }, { "name": "ICSD", "value": "43433" }, { "name": "ICSD", "value": "64950" }, { "name": "ICSD", "value": "64951" }, { "name": "ICSD", "value": "91887" }, { "name": "ICSD", "value": "34240" }, { "name": "ICSD", "value": "34241" }, { "name": "ICSD", "value": "51411" }, { "name": "ICSD", "value": "56154" }, { "name": "ICSD", "value": "53989" }, { "name": "ICSD", "value": "91882" }, { "name": "ICSD", "value": "91883" }, { "name": "ICSD", "value": "202220" }, { "name": "ICSD", "value": "202221" }, { "name": "ICSD", "value": "202222" }, { "name": "ICSD", "value": "15471" }, { "name": "ICSD", "value": "202224" }, { "name": "ICSD", "value": "202225" }, { "name": "ICSD", "value": "202226" }, { "name": "ICSD", "value": "202227" }, { "name": "ICSD", "value": "202228" }, { "name": "ICSD", "value": "202229" }, { "name": "ICSD", "value": "202230" }, { "name": "ICSD", "value": "202231" }, { "name": "ICSD", "value": "202232" }, { "name": "ICSD", "value": "202233" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23879" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium hydroxide", "Portlandite", "Calcium hydroxide - after cooling from 220C" ], "chemicalFormula": "Ca(HO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1977207893575703, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.98244303688962, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.237094097947999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1119, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca1H2O2", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.13011976, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23879.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2388", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2388" }, { "name": "ICSD", "value": "620544" }, { "name": "ICSD", "value": "52839" }, { "name": "ICSD", "value": "658984" }, { "name": "ICSD", "value": "620523" }, { "name": "ICSD", "value": "620524" }, { "name": "ICSD", "value": "620526" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2388" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium telluride", "Cadmium telluride - HP" ], "chemicalFormula": "CdTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.910252480984147, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.67482563985427, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.28370384999999976, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17901002499999175, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cd1Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -4.62417494, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2388.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23882", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23882" }, { "name": "ICSD", "value": "22274" }, { "name": "ICSD", "value": "15379" }, { "name": "ICSD", "value": "34227" }, { "name": "ICSD", "value": "171830" }, { "name": "ICSD", "value": "171831" }, { "name": "ICSD", "value": "171832" }, { "name": "ICSD", "value": "171833" }, { "name": "ICSD", "value": "171834" }, { "name": "ICSD", "value": "171835" }, { "name": "ICSD", "value": "171836" }, { "name": "ICSD", "value": "171837" }, { "name": "ICSD", "value": "171838" }, { "name": "ICSD", "value": "171839" }, { "name": "ICSD", "value": "202312" }, { "name": "ICSD", "value": "202313" }, { "name": "ICSD", "value": "202314" }, { "name": "ICSD", "value": "202315" }, { "name": "ICSD", "value": "66274" }, { "name": "ICSD", "value": "82404" }, { "name": "ICSD", "value": "82405" }, { "name": "ICSD", "value": "82406" }, { "name": "ICSD", "value": "82407" }, { "name": "ICSD", "value": "82408" }, { "name": "ICSD", "value": "82409" }, { "name": "ICSD", "value": "62704" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23882" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricalcium bis(hexahydroxoaluminate)", "Tricalcium dialuminium oxide hexahydrate", "Dialuminium tricalcium hydroxide", "Tricalcium aluminium tris(deuteriohydroxide)", "Calcium aluminium deuterium oxide (3/2/12/12)", "Katoite", "Katoite, hydroxian", "Tricalcium dialuminium hydroxide", "Tricalcium dialuminium tris(tetrahedro-tetradeuteriooxide)", "Katoite (deuterated)", "Tricalcium dialuminium deuteriohydroxide", "Tricalcium aluminium dodecakis(deuteriooxide)" ], "chemicalFormula": "Ca3Al2(HO)12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.445156424396479, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1027.5943420221013, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1629011684806896, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025692883362069097, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1187000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca12Al8H48O48", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -663.56769071, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23882.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23883", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23883" }, { "name": "ICSD", "value": "34650" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23883" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diberyllium borate hydroxide *", "Hambergite" ], "chemicalFormula": "Be2BHO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3108673601582708, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 539.4562272519253, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7547716828483333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.8665, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Be16B8H8O32", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -450.7887025, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23883.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23884", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23884" }, { "name": "ICSD", "value": "30320" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23884" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium dihydrogengermanate" ], "chemicalFormula": "SrGe(HO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.0063982315732005, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 187.56793439506592, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2424746440300005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004520707604165786, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1282000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42d", "name": "Space Group" }, { "scalars": 122, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Ge2H4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.31785025, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23884.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23885", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23885" }, { "name": "ICSD", "value": "48110" }, { "name": "ICSD", "value": "59143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23885" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium chloride hexahydrate" ], "chemicalFormula": "SrH12(ClO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9052141091243582, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.37757506960875, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5848152160695246, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019267667380958642, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.047499999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P321", "name": "Space Group" }, { "scalars": 150, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr1H12Cl2O6", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.74904571, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23885.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23887", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23887" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23887" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "MgH12SO9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7057007614630795, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 206.83457958263094, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6193976119022826, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01487103395085132, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9641, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3", "name": "Space Group" }, { "scalars": 146, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg1H12S1O9", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -119.28013985, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23887.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23888", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23888" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23888" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "MgTe(H4O3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3956707708874707, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 213.48404460403532, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5607358547691306, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008683632789854734, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4186, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3", "name": "Space Group" }, { "scalars": 146, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg1Te1H12O9", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -117.60891603, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23888.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2389", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2389" }, { "name": "ICSD", "value": "164273" }, { "name": "ICSD", "value": "104835" }, { "name": "ICSD", "value": "642678" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2389" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium neodymium (2/1)", "Neodymium manganese (1/2)" ], "chemicalFormula": "NdMg2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.916233069378348, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 163.54402116497408, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10620271333333282, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016792233333333684, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.666666666666668e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd2Mg4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.54511817, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2389.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23891", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23891" }, { "name": "ICSD", "value": "61046" }, { "name": "ICSD", "value": "61045" }, { "name": "ICSD", "value": "41230" }, { "name": "ICSD", "value": "26831" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23891" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium hydroxide - alpha", "Sodium hydroxide" ], "chemicalFormula": "NaHO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9587063679789118, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 67.81696100315672, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.612379274956666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0009096883333326033, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.802, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2H2O2", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.24592128, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23891.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23893", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23893" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23893" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "H5BrNO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1276321294681146, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 358.8564286418882, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8346701042787492, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08796629039437498, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3535, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.125e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H20Br4N4O4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -146.76307611, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23893.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23894", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23894" }, { "name": "ICSD", "value": "62024" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23894" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium dihydrogenarsenate(V)" ], "chemicalFormula": "LiAs(HO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.579921911568731, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 380.715377816377, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7687830262175002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0037726706250005293, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9942, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -9.375e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4As4H8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -176.51846137, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23894.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23896", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23896" }, { "name": "ICSD", "value": "62226" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23896" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium hydrochloride" ], "chemicalFormula": "LuHCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.575261875598531, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 106.78945721075007, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6249954506266668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu2H2Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.78934896, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23896.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23897", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23897" }, { "name": "ICSD", "value": "62280" }, { "name": "ICSD", "value": "71544" }, { "name": "ICSD", "value": "71545" }, { "name": "ICSD", "value": "71543" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23897" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trirubidium hydrogen bis(selenate(VI))", "Trirubidium deuterium bis(selenate(VI))", "Trirubidium deuterium bis(selenate(VI)) - LT" ], "chemicalFormula": "Rb3H(SeO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.497506892408821, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 515.9188497615143, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6860308282719636, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6220999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb6H2Se4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.17031748, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23897.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-239", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-239" }, { "name": "ICSD", "value": "70059" }, { "name": "ICSD", "value": "23637" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-239" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Barium trisulfide", "Barium trio-trisulfide" ], "chemicalFormula": "BaS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.755478791715184, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 206.5102168944272, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5550605980468748, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3727, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-42_1m", "name": "Space Group" }, { "scalars": 113, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 55.0, 18.0, 18.0, 0.0, 0.0, 0.0 ], [ 18.0, 55.0, 32.0, -0.0, 0.0, 0.0 ], [ 18.0, 32.0, 55.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 31.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 19.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 20.8, -4.3, -4.3, -0.0, 0.0, 0.0 ], [ -4.3, 28.5, -15.1, 0.0, 0.0, 0.0 ], [ -4.3, -15.1, 28.5, -0.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 32.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 53.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 53.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.55, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.331895, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.331895, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.41852 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.208291, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Ba2S6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.0805918, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-239.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2390", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2390" }, { "name": "ICSD", "value": "77858" }, { "name": "ICSD", "value": "57163" }, { "name": "ICSD", "value": "656116" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2390" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium phosphide" ], "chemicalFormula": "YbP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.944361127546856, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.783867370720195, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7410115340476193, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00046765, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb1P1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.4158483, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2390.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23902", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23902" }, { "name": "ICSD", "value": "79784" }, { "name": "ICSD", "value": "80137" }, { "name": "ICSD", "value": "80138" }, { "name": "ICSD", "value": "63660" }, { "name": "ICSD", "value": "15887" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23902" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Phosphoric acid", "Trihydrogen orthophosphate" ], "chemicalFormula": "PH3O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8950402458947944, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 343.47516182622013, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9501964045569045, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.9151, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "P4H12O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -190.63565731, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23902.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23903", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23903" }, { "name": "ICSD", "value": "28841" }, { "name": "ICSD", "value": "63670" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23903" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hydrogen bromide" ], "chemicalFormula": "HBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.5915249544313985, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 29.262048421177578, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8053855006900004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1332541050000002, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0001212, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "H1Br1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -3.25798044, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23903.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23904", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23904" }, { "name": "ICSD", "value": "63017" }, { "name": "ICSD", "value": "60660" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23904" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dihydroxide hydrate - beta", "Barium bis(hydroxide) hydrate - beta" ], "chemicalFormula": "BaH4O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.531997028342539, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 178.04918833116625, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8612882535287496, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2591, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmc2_1", "name": "Space Group" }, { "scalars": 26, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2H8O6", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.95152866, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23904.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23905", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23905" }, { "name": "ICSD", "value": "63137" }, { "name": "ICSD", "value": "63138" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23905" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium magnesium di-mue-hydrogen bis(carbonate) tetrahydrate" ], "chemicalFormula": "KMgH9(CO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.935727473229023, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 220.02678549736436, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7531030927208695, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010456061739130718, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0253000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K1Mg1H9C2O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.95481405, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23905.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23906", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23906" }, { "name": "ICSD", "value": "48040" }, { "name": "ICSD", "value": "48039" }, { "name": "ICSD", "value": "23109" }, { "name": "ICSD", "value": "23110" }, { "name": "ICSD", "value": "1135" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23906" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium nitrate trihydrate", "Lithium nitrate(V) trihydrate" ], "chemicalFormula": "LiH6NO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5292527957911755, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 267.1011251947401, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4100532679714288, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010509829821430117, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2720000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.142857142857142e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2H12N2O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.879842, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23906.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23907", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23907" }, { "name": "ICSD", "value": "68271" }, { "name": "ICSD", "value": "28464" }, { "name": "ICSD", "value": "28339" }, { "name": "ICSD", "value": "62004" }, { "name": "ICSD", "value": "62005" }, { "name": "ICSD", "value": "62006" }, { "name": "ICSD", "value": "62007" }, { "name": "ICSD", "value": "62008" }, { "name": "ICSD", "value": "62009" }, { "name": "ICSD", "value": "62010" }, { "name": "ICSD", "value": "62011" }, { "name": "ICSD", "value": "62012" }, { "name": "ICSD", "value": "62013" }, { "name": "ICSD", "value": "62014" }, { "name": "ICSD", "value": "62015" }, { "name": "ICSD", "value": "62016" }, { "name": "ICSD", "value": "62017" }, { "name": "ICSD", "value": "62018" }, { "name": "ICSD", "value": "62019" }, { "name": "ICSD", "value": "62020" }, { "name": "ICSD", "value": "62021" }, { "name": "ICSD", "value": "62022" }, { "name": "ICSD", "value": "62023" }, { "name": "ICSD", "value": "638165" }, { "name": "ICSD", "value": "638168" }, { "name": "ICSD", "value": "638170" }, { "name": "ICSD", "value": "67422" }, { "name": "ICSD", "value": "67423" }, { "name": "ICSD", "value": "67424" }, { "name": "ICSD", "value": "67425" }, { "name": "ICSD", "value": "94310" }, { "name": "ICSD", "value": "94311" }, { "name": "ICSD", "value": "56055" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23907" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hydrogen - para", "Hydrogen - HP", "Dideuterium", "Deuterium - II", "Deuterium", "Deuterium - I", "Hydrogen" ], "chemicalFormula": "H2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.03997629098146242, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 83.73581234981853, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 8.881784197001252e-16, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 8.881784197001252e-16, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 7.4833, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "scalars": "H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -2.23472389, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23907.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23909", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23909" }, { "name": "ICSD", "value": "23859" }, { "name": "ICSD", "value": "62660" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23909" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hydrogensemicarbazide chloride" ], "chemicalFormula": "H6CN3ClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5078576497402165, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 491.29651129529725, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7311257389266673, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09340760685851723, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2019, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "H24C4N12Cl4O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -267.1276315, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23909.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2391", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2391" }, { "name": "ICSD", "value": "649121" }, { "name": "ICSD", "value": "649123" }, { "name": "ICSD", "value": "600389" }, { "name": "ICSD", "value": "649129" }, { "name": "ICSD", "value": "105749" }, { "name": "ICSD", "value": "105750" }, { "name": "ICSD", "value": "656122" }, { "name": "ICSD", "value": "649116" }, { "name": "ICSD", "value": "649117" }, { "name": "ICSD", "value": "604286" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2391" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palladium ytterbium (3/1)" ], "chemicalFormula": "YbPd3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.004027966776214, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 68.10075027073118, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7003827974999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb1Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.84838704, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2391.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23911", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23911" }, { "name": "ICSD", "value": "63024" }, { "name": "ICSD", "value": "25713" }, { "name": "ICSD", "value": "43309" }, { "name": "ICSD", "value": "63025" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23911" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diammonium hexaaquamagnesium bis(sulfate)", "Magnesium diammonium bis(sulfate(VI)) hexahydrate", "Boussingaultite" ], "chemicalFormula": "MgH20S2(NO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6835763007448767, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 711.3290226299438, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5067931036611533, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0018071399999994853, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2087, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Mg2H40S4N4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -414.50474323, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23911.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23914", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23914" }, { "name": "ICSD", "value": "1140" }, { "name": "ICSD", "value": "59142" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23914" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium dichloride hexahydrate", "Calcium chloride hexahydrate", "Antarcticite" ], "chemicalFormula": "CaH12(ClO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6767879770387577, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.95270855113768, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5721167217838097, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019001181666666866, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9878, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P321", "name": "Space Group" }, { "scalars": 150, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca1H12Cl2O6", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.79712067, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23914.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23915", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23915" }, { "name": "ICSD", "value": "94655" }, { "name": "ICSD", "value": "9245" }, { "name": "ICSD", "value": "62398" }, { "name": "ICSD", "value": "62397" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23915" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tanzanite", "Zoisite I", "Zoisite", "Dicalcium trialuminium tris(silicate) hydroxide *", "Dicalcium trialuminium silicate disilicate oxide hydroxide", "Dicalcium trialuminium tris(silicate) hydroxide" ], "chemicalFormula": "Ca2Al3Si3HO13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.249077579535155, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 928.8518218793607, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2960958518122734, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015838554715910114, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.036199999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ca8Al12Si12H4O52", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -649.21371314, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23915.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23918", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23918" }, { "name": "ICSD", "value": "169708" }, { "name": "ICSD", "value": "67307" }, { "name": "ICSD", "value": "67308" }, { "name": "ICSD", "value": "67309" }, { "name": "ICSD", "value": "67310" }, { "name": "ICSD", "value": "39355" }, { "name": "ICSD", "value": "39356" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23918" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium gallium tetradeuteride", "Sodium gallium tetrahydride", "Sodium tetrahydridogallate", "Sodium tetradeuteriogallate" ], "chemicalFormula": "NaGaH4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9577511157527083, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 164.11489179665085, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19741710657999967, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7345, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2Ga2H8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.97425399, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23918.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2392", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2392" }, { "name": "ICSD", "value": "89667" }, { "name": "ICSD", "value": "89668" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2392" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium selenide (2/5)" ], "chemicalFormula": "Th2Se5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.214747469596889, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 694.457002290517, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5411358979241072, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7171000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th8Se20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -172.23722489, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2392.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23922", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23922" }, { "name": "ICSD", "value": "412428" }, { "name": "ICSD", "value": "98106" }, { "name": "ICSD", "value": "412211" }, { "name": "ICSD", "value": "2236" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23922" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ammonium azide" ], "chemicalFormula": "HN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.336811159164275, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 298.4103648014459, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3268401526874998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03423465951916693, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1558, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmna", "name": "Space Group" }, { "scalars": 53, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "H16N16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -189.53422647, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23922.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23925", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23925" }, { "name": "ICSD", "value": "10427" }, { "name": "ICSD", "value": "10428" }, { "name": "ICSD", "value": "10429" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23925" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ammonium tetraoxotechnetate(VII)" ], "chemicalFormula": "TcH4NO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.453458156676611, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 243.70245239352303, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3775452991859993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02693492451200008, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2941, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tc2H8N2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -123.95702539, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23925.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23926", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23926" }, { "name": "ICSD", "value": "30211" }, { "name": "ICSD", "value": "12118" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23926" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetrachloromercurate hydrate", "Dipotassium tetrachloromercurate hydrate" ], "chemicalFormula": "K2HgH2Cl4O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.185277647996972, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 914.6272313044101, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6138389066529992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0031295297500006924, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7153, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K8Hg4H8Cl16O4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.4719113, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23926.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23927", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23927" }, { "name": "ICSD", "value": "14081" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23927" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bis(dihydrogenhydrazinium) difluoride hexafluorotitanate" ], "chemicalFormula": "TiH12(NF2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.114235285490919, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 841.8837551493538, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.654096212965867, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0655385278730698, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5618, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pccn", "name": "Space Group" }, { "scalars": 56, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ti4H48N16F32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -525.20669434, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23927.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23929", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23929" }, { "name": "ICSD", "value": "14238" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23929" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc nitrate tetrahydrate" ], "chemicalFormula": "ZnH8(NO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2072618857369726, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 786.8528642218531, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.270885976367619, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4534000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zn4H32N8O40", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -448.46395951, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23929.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2393", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2393" }, { "name": "ICSD", "value": "653336" }, { "name": "ICSD", "value": "653338" }, { "name": "ICSD", "value": "106196" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2393" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium yttrium (3/1)" ], "chemicalFormula": "YTl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.629353528964293, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.67655694301087, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22819040499999987, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Y1Tl3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.4811216, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2393.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23930", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23930" }, { "name": "ICSD", "value": "200408" }, { "name": "ICSD", "value": "69145" }, { "name": "ICSD", "value": "14334" }, { "name": "ICSD", "value": "65783" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23930" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thiourea" ], "chemicalFormula": "H4CSN2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.2813486659221944, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 394.58940128218734, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4877082043190626, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6174999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H16C4S4N8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -181.82179509, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23930.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23931", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23931" }, { "name": "ICSD", "value": "23418" }, { "name": "ICSD", "value": "15045" }, { "name": "ICSD", "value": "7" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23931" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium dihydrogenphosphate(III)" ], "chemicalFormula": "LiPH2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.934708176014759, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 301.87346335656497, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.016960353797891, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0004226651088439226, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.9796, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4P4H8O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -162.44778627, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23931.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23933", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23933" }, { "name": "ICSD", "value": "608032" }, { "name": "ICSD", "value": "608033" }, { "name": "ICSD", "value": "168162" }, { "name": "ICSD", "value": "182533" }, { "name": "ICSD", "value": "165294" }, { "name": "ICSD", "value": "165295" }, { "name": "ICSD", "value": "15225" }, { "name": "ICSD", "value": "15226" }, { "name": "ICSD", "value": "608031" }, { "name": "ICSD", "value": "105151" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23933" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium trihydride - alpha", "Aluminium trihydride", "Aluminium deuteride", "Aluminum deuteride", "Aluminium hydride", "Aluminium deuteride (1/3)" ], "chemicalFormula": "AlH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4595110614808027, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 68.27637982176051, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11172613146499977, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1979, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Al2H6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.82822252, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23933.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23934", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23934" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23934" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "PH6NO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5975419565576188, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 478.24635666639796, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.558787819557936, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0016765743750015716, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3208, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "P4H24N4O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -273.73791639, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23934.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23939", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23939" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23939" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "H2O2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8347672344986325, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.13867168179446, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9217036243099992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12142149593749796, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1497, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_12_12", "name": "Space Group" }, { "scalars": 92, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "422", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "H8O8", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.53105463, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23939.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23940", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23940" }, { "name": "ICSD", "value": "26832" }, { "name": "ICSD", "value": "38225" }, { "name": "ICSD", "value": "26833" }, { "name": "ICSD", "value": "41231" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23940" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium hydroxide - alpha", "Sodium hydroxide - beta" ], "chemicalFormula": "NaHO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9547639607473575, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 67.9537356127002, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6114235066233327, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0018654566666667094, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8228, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2H2O2", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.24018667, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23940.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23942", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23942" }, { "name": "ICSD", "value": "50481" }, { "name": "ICSD", "value": "406087" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23942" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tri-mue-imido-cyclo-triphosphate(V)", "Tripotassium tri-mue-imido-cyclo-triphosphate(V)" ], "chemicalFormula": "KPHNO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3659071853403693, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 493.0667636343119, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8782243938769847, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2353000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K6P6H6N6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -224.59262437, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23942.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23944", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23944" }, { "name": "ICSD", "value": "65020" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23944" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium bis(chlorate(VII) trihydrate" ], "chemicalFormula": "BaH6Cl2O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7596098688355535, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 469.67887786933363, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2896392950995001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.297000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2H12Cl4O22", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -192.46264566, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23944.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23945", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23945" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23945" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "KLi2(HO)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.502935143515782, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 229.81683671366386, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2893433816233335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.47465472722222035, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.796, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Li4H6O6", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.87923383, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23945.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23947", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23947" }, { "name": "ICSD", "value": "65191" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23947" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricesium magnesium hydride" ], "chemicalFormula": "Cs3MgH5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.113348257866555, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 913.2445003647465, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.29570002201111123, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0002628422222219484, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6053, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/ncc", "name": "Space Group" }, { "scalars": 130, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs12Mg4H20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.0816932, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23947.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23948", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23948" }, { "name": "ICSD", "value": "65192" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23948" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trirubidium magnesium hydride" ], "chemicalFormula": "Rb3MgH5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.362932472452221, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 803.2321654276889, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2797673556222221, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007775734907407461, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0927000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/ncc", "name": "Space Group" }, { "scalars": 130, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb12Mg4H20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.82509141, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23948.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23949", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23949" }, { "name": "ICSD", "value": "65195" }, { "name": "ICSD", "value": "168717" }, { "name": "ICSD", "value": "165894" }, { "name": "ICSD", "value": "165895" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23949" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium calcium trihydride", "Rubidium calcium hydride", "Rubidium calcium deuteride" ], "chemicalFormula": "RbCaH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2749573075888914, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 93.84565475404551, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46988449717199965, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017991998500000328, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2736, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb1Ca1H3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.03269535, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23949.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2395", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2395" }, { "name": "ICSD", "value": "34049" }, { "name": "ICSD", "value": "44716" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2395" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Rhodium antimonide (1/3)" ], "chemicalFormula": "Sb3Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.541292497849459, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 412.3644562093553, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.40225723750000064, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 173.0, 47.0, 47.0, 0.0, 0.0, 0.0 ], [ 47.0, 173.0, 47.0, 0.0, 0.0, 0.0 ], [ 47.0, 47.0, 173.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 45.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 45.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 45.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.5, -1.4, -1.4, 0.0, 0.0, 0.0 ], [ -1.4, 6.5, -1.4, 0.0, 0.0, 0.0 ], [ -1.4, -1.4, 6.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 22.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sb12Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.32507644, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2395.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23950", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23950" }, { "name": "ICSD", "value": "65507" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23950" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium hexahydrido-closo-hexaborate" ], "chemicalFormula": "K(BH)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4049731719481966, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 176.2335124850203, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.366638884408571, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04671327857142771, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0099, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2B6H6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.84030707, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23950.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23951", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23951" }, { "name": "ICSD", "value": "65508" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23951" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium hexahydrido-closo-hexaborate" ], "chemicalFormula": "Cs(BH)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.428311935096818, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.26045482644133, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3793287558371432, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05006808821428432, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3266, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2B6H6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.53141195, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23951.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23954", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23954" }, { "name": "ICSD", "value": "68072" }, { "name": "ICSD", "value": "68071" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23954" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium palladium deuteride (2/1/2)", "Sodium palladium hydride (2/1/2)" ], "chemicalFormula": "Na2H2Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4807845454170057, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.66523528696804, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3265008774479998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2H2Pd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.91041153, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23954.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23955", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23955" }, { "name": "ICSD", "value": "68185" }, { "name": "ICSD", "value": "39887" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23955" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper selenate(VI) hydrate", "Copper selenate hydrate" ], "chemicalFormula": "CuH2SeO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6052786781463193, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 206.8202610795223, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1575936557870827, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5822, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11111111666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cu2H4Se2O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.30463516, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23955.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23956", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23956" }, { "name": "ICSD", "value": "93378" }, { "name": "ICSD", "value": "68358" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23956" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dipotassium magnesium hydride", "Dipotassium magnesium deuteride" ], "chemicalFormula": "K2MgH4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5846926800881591, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.63223815425411, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.33694943563999963, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4385, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 47.0, 13.0, 12.0, 0.0, 0.0, 0.0 ], [ 13.0, 47.0, 12.0, 0.0, 0.0, 0.0 ], [ 12.0, 12.0, 38.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 26.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 24.1, -5.2, -5.9, 0.0, 0.0, 0.0 ], [ -5.2, 24.1, -5.9, 0.0, 0.0, 0.0 ], [ -5.9, -5.9, 30.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 65.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 65.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 37.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K2Mg1H4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.10897089, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23956.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23957", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23957" }, { "name": "ICSD", "value": "68514" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23957" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium iodate hydrate" ], "chemicalFormula": "SrH2I2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.3004950677954055, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 351.7161925741107, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4994233934158328, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014897533333334323, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5296999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2H4I4O14", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -117.65458945, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23957.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23958", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23958" }, { "name": "ICSD", "value": "85482" }, { "name": "ICSD", "value": "68516" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23958" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaaquadichloroyttrium chloride", "Dichlorohexaaquayttrium chloride" ], "chemicalFormula": "YH12(ClO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0309772086697824, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 496.0521692258997, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6450260779872723, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3678, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Y2H24Cl6O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -221.39325823, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23958.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23959", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23959" }, { "name": "ICSD", "value": "68696" }, { "name": "ICSD", "value": "34447" }, { "name": "ICSD", "value": "31151" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23959" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium dihydrogenphosphate(V)" ], "chemicalFormula": "KP(HO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.221217850431669, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 203.46976685106725, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2445726531669044, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4325, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fdd2", "name": "Space Group" }, { "scalars": 43, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2P2H4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.74615847, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23959.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2396", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2396" }, { "name": "ICSD", "value": "623840" }, { "name": "ICSD", "value": "623856" }, { "name": "ICSD", "value": "623842" }, { "name": "ICSD", "value": "623843" }, { "name": "ICSD", "value": "108296" }, { "name": "ICSD", "value": "170123" }, { "name": "ICSD", "value": "623852" }, { "name": "ICSD", "value": "623854" }, { "name": "ICSD", "value": "623855" }, { "name": "ICSD", "value": "623824" }, { "name": "ICSD", "value": "623827" }, { "name": "ICSD", "value": "102485" }, { "name": "ICSD", "value": "623862" }, { "name": "ICSD", "value": "623863" }, { "name": "ICSD", "value": "157049" }, { "name": "ICSD", "value": "623835" }, { "name": "ICSD", "value": "623839" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2396" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium cobalt (1/2)", "Holmium dicobalt", "Cobalt holmium (2/1)" ], "chemicalFormula": "HoCo2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.294074785519571, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 91.23596893745476, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2198193383333328, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62381175, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho2Co4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.91965681, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2396.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23961", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23961" }, { "name": "ICSD", "value": "69490" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23961" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium tetraselenidoarsenate nonahydrate" ], "chemicalFormula": "Na3AsH18Se4O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2611474639135465, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1826.7481350059923, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.223850434522428, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01007744363095231, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.329, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.385714285714286e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na12As4H72Se16O36", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -647.21511715, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23961.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23963", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23963" }, { "name": "ICSD", "value": "71873" }, { "name": "ICSD", "value": "71874" }, { "name": "ICSD", "value": "66642" }, { "name": "ICSD", "value": "66643" }, { "name": "ICSD", "value": "66644" }, { "name": "ICSD", "value": "26621" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23963" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hydrogen iodate", "Iodic(V) acid", "Deuterium iodate" ], "chemicalFormula": "HIO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.335262607354158, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 269.5166968905964, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9407373224739999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01658539949999671, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.213, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H4I4O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.64878508, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23963.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23966", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23966" }, { "name": "ICSD", "value": "66745" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23966" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium selenate(VI) hydrate" ], "chemicalFormula": "MgH2SeO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0369382894865793, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 202.61269845715586, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7462796374537501, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4068, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg2H4Se2O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.8905482, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23966.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23969", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23969" }, { "name": "ICSD", "value": "66749" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23969" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc selenate(VI) hydrate" ], "chemicalFormula": "ZnH2SeO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.698966609904603, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 203.25456398691114, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3954216668981934, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7049000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zn2H4Se2O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.9322497, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23969.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23970", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23970" }, { "name": "ICSD", "value": "165110" }, { "name": "ICSD", "value": "66766" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23970" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium hydrogendiphosphate(IV) tetrahydrate", "Neodymium hydrogen hexaoxodiphosphate(IV) tetrahydrate" ], "chemicalFormula": "NdP2H9O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8324400649626984, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 879.9840306445298, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.010616390398658, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04373614069371978, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2907, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.4318181818181816e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnna", "name": "Space Group" }, { "scalars": 52, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd4P8H36O40", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -525.20277387, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23970.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23975", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23975" }, { "name": "ICSD", "value": "72515" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23975" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraamminenickel bis(thiocyanate)" ], "chemicalFormula": "NiH12C2(SN3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5327441364416226, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 263.23911628993864, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.43897227014543494, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04924516251145228, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4359, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08695651304347826, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ni1H12C2S2N6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.8449557, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23975.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23977", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23977" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23977" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "HS7N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6598845454410973, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 958.2561840460714, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4802483699375004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05288128611111098, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0186, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.555555555555555e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H4S28N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.06149572, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23977.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23979", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23979" }, { "name": "ICSD", "value": "71872" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23979" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium hydrogen bis(selenate(VI))" ], "chemicalFormula": "K3H(SeO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8827529063384167, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 465.67972337448606, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6837782407719644, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5508, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K6H2Se4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.90841789, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23979.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2398", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2398" }, { "name": "ICSD", "value": "106965" }, { "name": "ICSD", "value": "170062" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2398" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Scandium tin (1/2)" ], "chemicalFormula": "ScSn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.533091915659363, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 287.0899098204693, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4664038358333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.028900000000000148, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 104.0, 65.0, 38.0, 0.0, 0.0, 0.0 ], [ 65.0, 104.0, 38.0, 0.0, 0.0, 0.0 ], [ 38.0, 38.0, 94.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 35.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 35.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 58.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 16.4, -9.1, -2.9, 0.0, 0.0, 0.0 ], [ -9.1, 16.4, -2.9, 0.0, 0.0, 0.0 ], [ -2.9, -2.9, 12.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 28.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.66, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc4Sn8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.99533763, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2398.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23980", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23980" }, { "name": "ICSD", "value": "71920" }, { "name": "ICSD", "value": "71921" }, { "name": "ICSD", "value": "71919" }, { "name": "ICSD", "value": "40439" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23980" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricesium hydrogen bis(selenate)", "Tricesium deuterium bis(selenate(VI))", "Tricesium hydrogen bis(selenate(IV))" ], "chemicalFormula": "Cs3H(SeO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9127585729483405, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 290.9791256368666, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6957666218433924, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7309, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs3H1Se2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.3922163, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23980.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23984", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23984" }, { "name": "ICSD", "value": "73705" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23984" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Triguanidinium hexafluorogallate" ], "chemicalFormula": "GaH18C3(N3F2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6779554930049403, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2881.368661850194, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0661658958775666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.975899999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.310810810810811e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ga8H144C24N72F48", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -1668.5295901, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23984.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23985", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23985" }, { "name": "ICSD", "value": "73706" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23985" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium bromate(VII) trihydrate" ], "chemicalFormula": "LiH6BrO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2105676563645025, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 307.81706961415273, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1434002163646668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.123, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2H12Br2O14", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.51991801, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23985.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23986", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23986" }, { "name": "ICSD", "value": "1954" }, { "name": "ICSD", "value": "1858" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23986" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium chlorate(III) trihydrate" ], "chemicalFormula": "NaH6ClO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.663510898632828, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 288.45854499791113, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3074544877869234, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07616999057692375, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0156, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2H12Cl2O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.33643423, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23986.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23989", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23989" }, { "name": "ICSD", "value": "15396" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23989" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium chloride hexahydrate" ], "chemicalFormula": "GdH12(ClO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4425122446453407, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 505.4004928370698, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.639398185032727, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1176, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3181818136363636, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Gd2H24Cl6O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -236.40849139, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23989.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2399", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2399" }, { "name": "ICSD", "value": "639300" }, { "name": "ICSD", "value": "104367" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2399" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Mercury yttrium (1/1)" ], "chemicalFormula": "YHg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.212361720849113, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 52.181963861126974, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.507081935, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.475e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 88.0, 54.0, 54.0, 0.0, 0.0, 0.0 ], [ 54.0, 88.0, 54.0, 0.0, 0.0, 0.0 ], [ 54.0, 54.0, 88.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 36.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 36.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 36.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 21.2, -8.0, -8.0, 0.0, 0.0, 0.0 ], [ -8.0, 21.2, -8.0, 0.0, 0.0, 0.0 ], [ -8.0, -8.0, 21.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 28.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.67, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y1Hg1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.78608934, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2399.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23991", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23991" }, { "name": "ICSD", "value": "1977" }, { "name": "ICSD", "value": "16054" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23991" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hydrazinium(2+) sulfate(VI)", "Dihydrogenhydrazinium sulfate(VI)" ], "chemicalFormula": "H6S(NO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9717837830071858, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 438.33481261855985, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1662156842725007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08522677483920571, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4258, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H24S4N8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -283.6061538, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23991.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23993", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23993" }, { "name": "ICSD", "value": "955" }, { "name": "ICSD", "value": "956" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23993" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ammonium thiocyanate" ], "chemicalFormula": "H4CSN2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.239799272641065, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 407.81327596918726, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45662887431906274, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.031079330000001626, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3252, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H16C4S4N8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -180.82725653, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23993.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23994", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23994" }, { "name": "ICSD", "value": "66313" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23994" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bis(dioxouranium(VI)) silicate dihydrate", "Soddyite" ], "chemicalFormula": "U2Si(H2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.019858196981453, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 442.0526316125588, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.732510484528235, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04630326558824471, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9874, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "U4Si2H8O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -259.5160943, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23994.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23995", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23995" }, { "name": "ICSD", "value": "415615" }, { "name": "ICSD", "value": "74527" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23995" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminohydrogenphosphate(III) *", "Dialuminium tris(hydrogenphosphate(III))" ], "chemicalFormula": "Al2P3(HO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.462791374286237, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 396.3283415634564, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4599136215526896, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0044332831638689285, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.2699, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Al4P6H6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -226.69684123, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23995.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23996", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23996" }, { "name": "ICSD", "value": "74572" }, { "name": "ICSD", "value": "74573" }, { "name": "ICSD", "value": "74574" }, { "name": "ICSD", "value": "74575" }, { "name": "ICSD", "value": "74576" }, { "name": "ICSD", "value": "74577" }, { "name": "ICSD", "value": "23218" }, { "name": "ICSD", "value": "23219" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23996" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Beryllium sulfate tetrahydrate", "Beryllium sulfate(VI) tetrahydrate" ], "chemicalFormula": "BeH8SO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.662900398875692, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 353.7687040983504, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7547363282234718, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4388, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4c2", "name": "Space Group" }, { "scalars": 120, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Be2H16S2O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -197.12613759, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23996.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-23998", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-23998" }, { "name": "ICSD", "value": "74790" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-23998" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraamminezinc bis(chlorate(VII))" ], "chemicalFormula": "ZnH12N4(ClO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.955632374273755, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 282.2701990407411, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7505895310918523, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.43939574068089016, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.336, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Zn1H12N4Cl2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -128.59841885, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-23998.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24" }, { "name": "ICSD", "value": "88818" }, { "name": "ICSD", "value": "88819" }, { "name": "ICSD", "value": "88820" }, { "name": "ICSD", "value": "88821" }, { "name": "ICSD", "value": "74655" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Carbon", "Octacarbon", "Diamond" ], "chemicalFormula": "C", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.55212051909357, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 44.91792372752954, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8323398874999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8323398874999999, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4558999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia3", "name": "Space Group" }, { "scalars": 206, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "scalars": "C8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.14506955, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2400", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2400" }, { "name": "ICSD", "value": "73173" }, { "name": "ICSD", "value": "644958" }, { "name": "ICSD", "value": "43407" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2400" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium sulfide (1/1)", "Disodium persulfide - beta, HT" ], "chemicalFormula": "NaS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0147555520209477, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.50209256783256, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1645925470312504, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2348, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Na4S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.42580746, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2400.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24001", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24001" }, { "name": "ICSD", "value": "73954" }, { "name": "ICSD", "value": "75267" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24001" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium hydrogen bis(phosphatozincate)", "Dizinc sodium hydrogen bis(phosphate(V))" ], "chemicalFormula": "NaZn2P2HO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.035367664660819, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 377.20952454594516, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3819085096293198, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9677, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.857142857142857e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na2Zn4P4H2O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -170.23981057, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24001.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24004", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24004" }, { "name": "ICSD", "value": "81313" }, { "name": "ICSD", "value": "79334" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24004" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc hydroxide phosphate(V)", "Dizinc hydroxide phosphate(V)" ], "chemicalFormula": "Zn2PHO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.857424432000021, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 418.0752008690926, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.144972925885025, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010831532638889918, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0356, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zn8P4H4O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -206.64079624, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24004.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24006", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24006" }, { "name": "ICSD", "value": "404779" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24006" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaaquamagnesium dibromate" ], "chemicalFormula": "MgH12(BrO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.198287849008299, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1172.9546752579101, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2636996155903704, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9018, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg4H48Br8O48", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -514.58883671, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24006.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24007", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24007" }, { "name": "ICSD", "value": "78735" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24007" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hydroxodirubidium bromide" ], "chemicalFormula": "Rb2HBrO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.171356507805729, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 280.4921286181664, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6569380369740003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3099, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4H2Br2O2", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.63481017, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24007.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24011", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24011" }, { "name": "ICSD", "value": "78956" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24011" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium hydride selenide - 2H" ], "chemicalFormula": "CeHSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.661910225833828, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.71566288595155, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4079725190712498, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33272318333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2H2Se2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.78691238, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24011.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24012", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24012" }, { "name": "ICSD", "value": "78957" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24012" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Holmium hydride selenide - 1H" ], "chemicalFormula": "HoHSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.245502028000955, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 49.319385409667916, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4838690924045832, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4980999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6m2", "name": "Space Group" }, { "scalars": 187, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 1.0, 0.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.34869 ], [ -0.34869, 0.34869, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34869, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Ho1H1Se1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.76107261, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24012.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24013", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24013" }, { "name": "ICSD", "value": "80102" }, { "name": "ICSD", "value": "10255" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24013" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaamminechromium pentachlorocuprate" ], "chemicalFormula": "CrCuH18N6Cl5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.842308836821983, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2848.1506275822317, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.81880149687871, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004228964285734271, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5223, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12903227419354837, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3c", "name": "Space Group" }, { "scalars": 228, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Cr8Cu8H144N48Cl40", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -1211.35649542, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24013.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24015", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24015" }, { "name": "ICSD", "value": "83524" }, { "name": "ICSD", "value": "39285" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24015" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicadmium trihydroxide chloride - beta" ], "chemicalFormula": "Cd2H3ClO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9123229142732505, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 528.5052681264559, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4400770378188892, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4219, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cd8H12Cl4O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.84868911, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24015.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24018", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24018" }, { "name": "ICSD", "value": "85131" }, { "name": "ICSD", "value": "63285" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24018" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium zinc arsenate(V) hydroxide", "Calcium zinc hydroxide arsenate", "Austinite" ], "chemicalFormula": "CaZnAsHO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.135481066437043, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 419.8663716967582, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.191306687763333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.622, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.722222222222222e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ca4Zn4As4H4O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -208.22649852, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24018.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24019", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24019" }, { "name": "ICSD", "value": "14204" }, { "name": "ICSD", "value": "85479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24019" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hydroxylammonium chloride" ], "chemicalFormula": "H4NClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6356957481092174, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 282.1851871098883, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8311114348385712, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20353874560669016, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4648, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H16N4Cl4O4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -128.86515109, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24019.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2402", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2402" }, { "name": "ICSD", "value": "409953" }, { "name": "ICSD", "value": "43276" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2402" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium silicide (1/1)", "Tetrasodium tetrasilicide" ], "chemicalFormula": "NaSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7520507891445052, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 387.26033772757495, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.015753706874999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1326, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.175e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Na8Si8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.15777711, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2402.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24022", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24022" }, { "name": "ICSD", "value": "200018" }, { "name": "ICSD", "value": "200084" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24022" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium trihydrogen bis(selenate(IV))" ], "chemicalFormula": "RbH3(SeO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.163872067998035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 718.8430275972834, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.455768948587292, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1504, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4H12Se8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -242.12890589, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24022.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24026", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24026" }, { "name": "ICSD", "value": "201428" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24026" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisilylammonia" ], "chemicalFormula": "Si3H9N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.9911276439608526, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 359.65777281728543, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.24988175268923057, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019014806105770887, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1831, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Si6H18N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.26932879, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24026.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24029", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24029" }, { "name": "ICSD", "value": "201545" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24029" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium sulfide pentahydrate" ], "chemicalFormula": "Na2H10SO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.564909755361119, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 356.7890876231493, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3728848361951387, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001843104305555343, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3539, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4H20S2O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -168.73119653, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24029.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2403", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2403" }, { "name": "ICSD", "value": "649857" }, { "name": "ICSD", "value": "649852" }, { "name": "ICSD", "value": "105845" }, { "name": "ICSD", "value": "105846" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2403" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Platinum yttrium (3/1)" ], "chemicalFormula": "YPt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.887424087037585, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.46235706240397, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9846541699999989, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.175e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 241.0, 137.0, 137.0, 0.0, 0.0, 0.0 ], [ 137.0, 241.0, 137.0, 0.0, 0.0, 0.0 ], [ 137.0, 137.0, 241.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 87.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 87.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 87.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.1, -2.6, -2.6, 0.0, 0.0, 0.0 ], [ -2.6, 7.1, -2.6, 0.0, 0.0, 0.0 ], [ -2.6, -2.6, 7.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 172.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 172.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 172.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y1Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.57138139, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2403.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24030", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24030" }, { "name": "ICSD", "value": "201970" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24030" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium bis(hydrogenphosphate(III))" ], "chemicalFormula": "ZrP2(HO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.706817460480454, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 154.09257881497527, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5440412864482256, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1126, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zr1P2H2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.22264748, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24030.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24034", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24034" }, { "name": "ICSD", "value": "152889" }, { "name": "ICSD", "value": "153682" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24034" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium aluminium hydride", "Tripotassium hexahydridoaluminate - alpha" ], "chemicalFormula": "K3AlH6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.594431402038651, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 313.1134810310418, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2972225216719998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8773, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K6Al2H12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.91063335, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24034.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24037", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24037" }, { "name": "ICSD", "value": "2560" }, { "name": "ICSD", "value": "2561" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24037" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaamminecobalt(III) hexacyanocobaltate" ], "chemicalFormula": "CoH9(CN2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6412936467048733, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 380.5645681352265, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32461103147947395, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02575155047315647, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8895, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Co2H18C6N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -235.65312797, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24037.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24038", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24038" }, { "name": "ICSD", "value": "171287" }, { "name": "ICSD", "value": "162317" }, { "name": "ICSD", "value": "2925" }, { "name": "ICSD", "value": "171284" }, { "name": "ICSD", "value": "171285" }, { "name": "ICSD", "value": "171286" }, { "name": "ICSD", "value": "81463" }, { "name": "ICSD", "value": "171288" }, { "name": "ICSD", "value": "171289" }, { "name": "ICSD", "value": "171290" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24038" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cyanochroite", "Dipotassium hexaaquacopper bissulfate", "Dipotassium hexaaquacopper bis(sulfate(VI))", "Dipotassium copper bis(sulfate(V)) hexahydrate", "Dipotassium hexaaquacopper sulfate" ], "chemicalFormula": "K2CuH12(SO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.173926983172689, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 675.1753152020409, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6713468899698385, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007968193427408288, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5616, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03225807258064516, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K4Cu2H24S4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -326.35871394, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24038.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2404", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2404" }, { "name": "ICSD", "value": "57530" }, { "name": "ICSD", "value": "606299" }, { "name": "ICSD", "value": "418966" }, { "name": "ICSD", "value": "151190" }, { "name": "ICSD", "value": "30213" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2404" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium calcium (2/1)", "Calcium aluminide (1/2)" ], "chemicalFormula": "CaAl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4252853340062153, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.77566748438147, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.329806523333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6666666666666665e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 110.0, 29.0, 29.0, 0.0, 0.0, 0.0 ], [ 29.0, 110.0, 29.0, 0.0, 0.0, 0.0 ], [ 29.0, 29.0, 110.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 42.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 42.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 42.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.2, -2.2, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, 10.2, -2.2, 0.0, 0.0, 0.0 ], [ -2.2, -2.2, 10.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 23.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 23.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca2Al4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.96822636, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2404.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24041", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24041" }, { "name": "ICSD", "value": "26304" }, { "name": "ICSD", "value": "68345" }, { "name": "ICSD", "value": "6302" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24041" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Kieserite", "Magnesium sulfate hydrate", "Magnesium sulfate(VI) hydrate" ], "chemicalFormula": "MgH2SO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.480599796956378, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 185.2698355631716, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.180560408061389, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5024, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg2H4S2O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.65744032, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24041.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24043", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24043" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24043" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "H2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.243427583105177, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 288.702686211996, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3657618064411108, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02507168722222275, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4391, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "H24O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -177.71995993, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24043.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24044", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24044" }, { "name": "ICSD", "value": "1141" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24044" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium bromide hexahydrate" ], "chemicalFormula": "CaH12(BrO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1818470847588363, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.39265199275422, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4762532686161904, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009293984047618054, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1372, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P321", "name": "Space Group" }, { "scalars": 150, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca1H12Br2O6", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.53431576, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24044.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24045", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24045" }, { "name": "ICSD", "value": "819" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24045" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium phosphate(V) dihydrate", "Variscite 1O" ], "chemicalFormula": "AlP(H2O3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.522071367862587, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 832.134057880834, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2409593750062697, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023698816250000476, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4239, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Al8P8H32O48", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -595.22451872, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24045.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24046", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24046" }, { "name": "ICSD", "value": "15368" }, { "name": "ICSD", "value": "14306" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24046" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium aluminium sulfate(VI) dodecahydrate", "Sodium aluminium bis(sulfate(VI)) dodecahydrate", "Alum-(Na)" ], "chemicalFormula": "NaAlH24(SO10)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6439205584651713, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1851.6504423692334, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6607634600521866, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3109, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.291666666666667e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na4Al4H96S8O80", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -1016.49906555, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24046.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24051", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24051" }, { "name": "ICSD", "value": "203143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24051" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium(II) chloride hydride" ], "chemicalFormula": "ErHCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.071190422120183, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.43939354010536, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6546666272933332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er2H2Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.05448684, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24051.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24052", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24052" }, { "name": "ICSD", "value": "400003" }, { "name": "ICSD", "value": "72484" }, { "name": "ICSD", "value": "657757" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24052" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium magnesium nickel hydride (1/1/1/4)", "Calcium magnesium nickel deuteride (1/1/1/4)" ], "chemicalFormula": "CaMgNiH4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.780323594097106, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 303.65968523205447, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4927652606399998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8729999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca4Mg4Ni4H16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -103.11093922, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24052.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24053", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24053" }, { "name": "ICSD", "value": "402119" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24053" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver chlorate(VII) hydrate" ], "chemicalFormula": "AgH2ClO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3197301887354285, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 901.7022198668768, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.813589029083334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003406663819443878, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8242, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ag8H16Cl8O40", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -312.42840236, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24053.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24058", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24058" }, { "name": "ICSD", "value": "402366" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24058" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver tetrafluoroborate hydrate" ], "chemicalFormula": "AgBH2OF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2593560604406164, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 866.8629007164454, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.214005203601852, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.044, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ag8B8H16O8F32", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -366.64976274, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24058.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2406", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2406" }, { "name": "ICSD", "value": "246978" }, { "name": "ICSD", "value": "413554" }, { "name": "ICSD", "value": "104850" }, { "name": "ICSD", "value": "150567" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2406" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Palladium magnesium (2/5)", "Magnesium palladium (5/2)" ], "chemicalFormula": "Mg5Pd2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.103144435968592, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 541.268878037044, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4909585839285714, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 88.0, 47.0, 46.0, 0.0, -0.0, -0.0 ], [ 47.0, 88.0, 46.0, -0.0, 0.0, -0.0 ], [ 46.0, 46.0, 103.0, 0.0, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, 28.0, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, -0.0, 28.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, -0.0, 21.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.4, -6.7, -4.9, -0.0, 0.0, 0.0 ], [ -6.7, 17.4, -4.9, 0.0, -0.0, 0.0 ], [ -4.9, -4.9, 14.1, 0.0, -0.0, -0.0 ], [ -0.0, 0.0, 0.0, 35.4, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, 35.4, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 0.0, 48.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg20Pd8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.00063985, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2406.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24064", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24064" }, { "name": "ICSD", "value": "406360" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24064" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Difluorophosphan" ], "chemicalFormula": "PHF2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8681845436015954, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 248.80205165963818, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7206477397738098, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11552776731548597, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7857, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "P4H4F8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.47443728, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24064.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24065", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24065" }, { "name": "ICSD", "value": "200083" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24065" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium oxohexahydroxodiborate dihydrate", "Pentahydroborite" ], "chemicalFormula": "CaB2H10O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.014607704686257, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 355.70312205835, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9411033502628776, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007717035681819695, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2523, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2B4H20O18", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -257.11306977, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24065.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24066", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24066" }, { "name": "ICSD", "value": "407719" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24066" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Strontium hydroxide chloride" ], "chemicalFormula": "SrHClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.046420219783521, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 152.70963285126987, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5002119532825002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9798, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.21831, 0.0 ], [ 0.0, 0.0, 0.0, -0.21831, 0.0, 0.0 ], [ 0.18505, 0.18505, -0.46589, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46589, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Sr2H2Cl2O2", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.82326028, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24066.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24072", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24072" }, { "name": "ICSD", "value": "408948" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24072" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver hydroxonium bis(hydrogensulfate(VI))" ], "chemicalFormula": "AgH5S2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.740715106282486, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 778.0260851395288, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5859664166161769, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5225000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ag4H20S8O36", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -364.07930348, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24072.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24073", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24073" }, { "name": "ICSD", "value": "200093" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24073" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium hydroxide" ], "chemicalFormula": "Gd(HO)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.379702926883622, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.5735662603334, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2826262535157147, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017519785357142048, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2235, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999999428571428, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2H6O6", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.99394552, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24073.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24074", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24074" }, { "name": "ICSD", "value": "200095" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24074" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium hydroxide" ], "chemicalFormula": "Dy(HO)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.715429199111806, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.07174066844895, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.322832656372857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010300809821425005, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6966, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy2H6O6", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.55584603, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24074.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24075", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24075" }, { "name": "ICSD", "value": "200096" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24075" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium hydroxide" ], "chemicalFormula": "Ho(HO)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.876819280792005, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.0378740667002, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3231152420871424, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02520981607142847, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6657, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho2H6O6", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.52191939, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24075.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24076", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24076" }, { "name": "ICSD", "value": "200098" }, { "name": "ICSD", "value": "24309" }, { "name": "ICSD", "value": "24414" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24076" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium hydroxide" ], "chemicalFormula": "Y(HO)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7304808069201902, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.57143531557608, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3049732156585714, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02087072249999622, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7510000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y2H6O6", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.04394254, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24076.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24079", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24079" }, { "name": "ICSD", "value": "87337" }, { "name": "ICSD", "value": "40829" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24079" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hydroxylwagnerite", "Dimagnesium potassium(V) hydroxide - beta, HT", "Dimagnesium phosphate(V) hydroxide - beta" ], "chemicalFormula": "Mg2PHO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8908850825450045, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1475.8873207598376, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8072334164405817, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003712315277771161, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.266, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9791666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg32P16H16O80", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -932.21437608, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24079.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2408", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2408" }, { "name": "ICSD", "value": "103905" }, { "name": "ICSD", "value": "635071" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2408" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium palladium (3/5)" ], "chemicalFormula": "Ga3Pd5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.195224447309178, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 241.46717549815622, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6380309743749999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ga6Pd10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.12084594, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2408.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24081", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24081" }, { "name": "ICSD", "value": "40981" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24081" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium chloride hydride" ], "chemicalFormula": "ScHCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.742143318941105, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 98.60597047385795, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6094495806266664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc2H2Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.30485684, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24081.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24082", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24082" }, { "name": "ICSD", "value": "61486" }, { "name": "ICSD", "value": "41774" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24082" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tantalum hydride (2/1)", "Ditantalum deuteride" ], "chemicalFormula": "Ta2H", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.325067091187648, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 39.322223833618914, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.201900322873333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C222", "name": "Space Group" }, { "scalars": 21, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 316.0, 167.0, 156.0, 0.0, 0.0, 0.0 ], [ 167.0, 326.0, 147.0, 0.0, 0.0, 0.0 ], [ 156.0, 147.0, 258.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 76.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 79.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 41.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.1, -1.6, -2.1, 0.0, 0.0, 0.0 ], [ -1.6, 4.6, -1.7, 0.0, 0.0, 0.0 ], [ -2.1, -1.7, 6.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 203.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 201.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 204.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ta2H1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.55230751, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24082.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24083", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24083" }, { "name": "ICSD", "value": "43313" }, { "name": "ICSD", "value": "43497" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24083" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminum thorium hydride (1/2/4)", "Aluminum dithorium deuteride (1/2/4)" ], "chemicalFormula": "Th2AlH4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.668860257598032, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 189.6708966418045, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5350127527828578, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017533029183671722, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0928571428571428e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Th4Al2H8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.55178109, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24083.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24084", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24084" }, { "name": "ICSD", "value": "43432" }, { "name": "ICSD", "value": "638207" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24084" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Potassium hydride" ], "chemicalFormula": "KH", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4412284863256508, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 46.209170250829324, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2706910743099997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4330999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 29.0, 6.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 29.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 6.0, 29.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 37.2, -6.5, -6.5, 0.0, 0.0, 0.0 ], [ -6.5, 37.2, -6.5, 0.0, 0.0, 0.0 ], [ -6.5, -6.5, 37.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 96.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 96.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 96.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K1H1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -4.88001039, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24084.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24087", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24087" }, { "name": "ICSD", "value": "23280" }, { "name": "ICSD", "value": "280083" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24087" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ammonium iodate(VII)", "Tetradeuterioammonium iodate(VII)" ], "chemicalFormula": "H4INO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8767610884754706, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 241.21146773661008, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7818904751860003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3005024115524, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4863, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H8I2N2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.364669, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24087.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2409", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2409" }, { "name": "ICSD", "value": "653782" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2409" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Antimony nickel (2/5)" ], "chemicalFormula": "Ni5Sb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.354048793827502, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 190.65280355591668, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17155153642857052, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ni10Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.67040173, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2409.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24090", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24090" }, { "name": "ICSD", "value": "407360" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24090" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium iodide dihydrate" ], "chemicalFormula": "BaH4(IO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.056409117635117, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 349.7312911133989, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5248401552200004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0019385074999993535, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6575000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2H8I4O4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.22780052, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24090.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24091", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24091" }, { "name": "ICSD", "value": "410849" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24091" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ammonium tetrafluorogallate" ], "chemicalFormula": "GaH4NF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.904285071600247, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 187.25549675174344, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8771093461619999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008579551500003113, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.1596, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ga2H8N2F8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.79108461, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24091.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24092", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24092" }, { "name": "ICSD", "value": "635801" }, { "name": "ICSD", "value": "44739" }, { "name": "ICSD", "value": "77971" }, { "name": "ICSD", "value": "53613" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24092" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium hydride (1/2)", "Gadolinium dihydride" ], "chemicalFormula": "GdH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.173523926932734, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 36.86712349761364, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7539877874133332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3608455999999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.84110193, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24092.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24093", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24093" }, { "name": "ICSD", "value": "44859" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24093" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Copper(I) hydride" ], "chemicalFormula": "CuH", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.673768402452317, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 32.12407845453838, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.061307868190000114, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.061307868190000114, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5728, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 156.0, 90.0, 86.0, 0.0, 0.0, 0.0 ], [ 90.0, 156.0, 86.0, 0.0, 0.0, 0.0 ], [ 86.0, 86.0, 142.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 34.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 34.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 33.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.2, -4.1, -4.3, 0.0, 0.0, -0.0 ], [ -4.1, 11.2, -4.3, 0.0, 0.0, -0.0 ], [ -4.3, -4.3, 12.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 29.2, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 29.2, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 30.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 108.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 108.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.21634, 0.0 ], [ 0.0, 0.0, 0.0, -0.21634, 0.0, 0.0 ], [ -0.13582, -0.13582, 0.3223, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3223, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Cu2H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.43186655, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24093.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24095", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24095" }, { "name": "ICSD", "value": "638432" }, { "name": "ICSD", "value": "638434" }, { "name": "ICSD", "value": "44876" }, { "name": "ICSD", "value": "56080" }, { "name": "ICSD", "value": "108538" }, { "name": "ICSD", "value": "638430" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24095" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium dihydride", "Praseodymium hydride (1/2)", "Praseodymium deuteride (1/2)", "Praseodymium(II) hydride" ], "chemicalFormula": "PrH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.520679827047977, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 42.98928605294912, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7077108990799997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.5666666666666664e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.38101794, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24095.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24096", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24096" }, { "name": "ICSD", "value": "56076" }, { "name": "ICSD", "value": "44877" }, { "name": "ICSD", "value": "638381" }, { "name": "ICSD", "value": "638385" }, { "name": "ICSD", "value": "638386" }, { "name": "ICSD", "value": "638387" }, { "name": "ICSD", "value": "164280" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24096" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium deuteride (1/2)", "Neodymium dihydride", "Neodymium hydride (1/2)" ], "chemicalFormula": "NdH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.845978814052499, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 41.54426657502534, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7235043174133337, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3333333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.41674715, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24096.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24097", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24097" }, { "name": "ICSD", "value": "87439" }, { "name": "ICSD", "value": "202359" }, { "name": "ICSD", "value": "76919" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24097" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimagnesium phyllo-tetrahydroxopentaoxodisilicate - 2H1", "Trimagnesium tetrahydroxopentaoxodisilicate", "Lizardite 2H1", "Magnesium silicate hydroxide *" ], "chemicalFormula": "Mg3Si2H4O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4874794850914603, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 369.97761149635727, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6390142775405554, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2476, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3cm", "name": "Space Group" }, { "scalars": 185, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg6Si4H8O18", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -228.38372599, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24097.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-241", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-241" }, { "name": "ICSD", "value": "28864" }, { "name": "ICSD", "value": "28731" }, { "name": "ICSD", "value": "250165" }, { "name": "ICSD", "value": "53982" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-241" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cadmium fluoride", "Cadmium difluoride", "Fluorite" ], "chemicalFormula": "CdF2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.02913655351612, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 41.425171636521824, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.50276683746, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8977000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 165.0, 62.0, 62.0, 0.0, 0.0, 0.0 ], [ 62.0, 165.0, 62.0, 0.0, 0.0, 0.0 ], [ 62.0, 62.0, 165.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.6, -2.1, -2.1, 0.0, 0.0, 0.0 ], [ -2.1, 7.6, -2.1, 0.0, 0.0, 0.0 ], [ -2.1, -2.1, 7.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 55.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 55.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 55.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.43, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cd1F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.26375289, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-241.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2410", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2410" }, { "name": "ICSD", "value": "58361" }, { "name": "ICSD", "value": "605874" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2410" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Silver strontium (5/1)" ], "chemicalFormula": "SrAg5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.702430289812862, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 135.16424080150622, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18672279833333358, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -9.499999999999999e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 84.0, 43.0, 43.0, 0.0, 0.0, 0.0 ], [ 43.0, 84.0, 43.0, 0.0, 0.0, 0.0 ], [ 43.0, 43.0, 114.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.4, -6.9, -3.9, 0.0, 0.0, -0.0 ], [ -6.9, 17.4, -3.9, 0.0, 0.0, -0.0 ], [ -3.9, -3.9, 11.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 45.7, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 45.7, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 48.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr1Ag5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.96296926, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2410.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24103", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24103" }, { "name": "ICSD", "value": "88888" }, { "name": "ICSD", "value": "88889" }, { "name": "ICSD", "value": "88887" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24103" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diammonium diaquadibromocuprate dibromide" ], "chemicalFormula": "CuH12Br4(NO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7712029599660664, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 545.6061515557044, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8210984214619043, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.028221322142851335, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4456, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0476190380952381, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Cu2H24Br8N4O4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -182.21239694, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24103.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24104", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24104" }, { "name": "ICSD", "value": "97700" }, { "name": "ICSD", "value": "88917" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24104" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilithium tecto-dialumotetrasilicate dihydrate", "Bikitaite 1A", "Bikitaite", "Dilithium tecto-dialumtetrasilicate dihydrate" ], "chemicalFormula": "LiAlSi2H2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2068682439831333, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 307.15441249251444, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8087064116146157, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007653893824804747, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.858, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li2Al2Si4H4O14", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.26581483, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24104.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24109", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24109" }, { "name": "ICSD", "value": "200885" }, { "name": "ICSD", "value": "2014" }, { "name": "ICSD", "value": "280455" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24109" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium dihydrogenphosphate(V)", "Sodium dihydrogen phosphate" ], "chemicalFormula": "NaP(HO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.270754308026071, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 701.8865798083821, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.202121773479405, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2635000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.59375e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na8P8H16O32", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -381.97943082, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24109.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24110", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24110" }, { "name": "ICSD", "value": "280495" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24110" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium hexaammineruthenium(III) bis(chlorate(VIII)) dichloride" ], "chemicalFormula": "CsRuH18N6(ClO2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2602439417793936, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 445.1863493290004, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.789581088354737, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37139516308754317, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02631578947368421, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Cs1Ru1H18N6Cl4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -185.03795397, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24110.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24112", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24112" }, { "name": "ICSD", "value": "409496" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24112" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium hexaaquazinc sulfate(VI)" ], "chemicalFormula": "Rb2ZnH12(SO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5123215258026215, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 709.2891669307476, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7441845107762908, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.845, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb4Zn2H24S4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -324.68724153, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24112.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24113", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24113" }, { "name": "ICSD", "value": "409509" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24113" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diammonium hexafluorostannate" ], "chemicalFormula": "SnH8(NF3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.693980034453218, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 165.67132165662287, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6842689524035293, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.114599999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sn1H8N2F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.98827609, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24113.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24118", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24118" }, { "name": "ICSD", "value": "2784" }, { "name": "ICSD", "value": "160585" }, { "name": "ICSD", "value": "160586" }, { "name": "ICSD", "value": "160587" }, { "name": "ICSD", "value": "160588" }, { "name": "ICSD", "value": "160589" }, { "name": "ICSD", "value": "160590" }, { "name": "ICSD", "value": "2783" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24118" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dideuteriosulfuric acid tetrakis(dideuteriohydrate)", "Dideuterium sulfate(VI) tetrakis(dideuteriohydrate)", "Sulfuric acid tetrahydrate" ], "chemicalFormula": "H10SO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5481350609306255, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 364.9855040858505, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5231848879085532, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.508, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-42_1c", "name": "Space Group" }, { "scalars": 114, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H20S2O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -197.33640274, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24118.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24119", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24119" }, { "name": "ICSD", "value": "292" }, { "name": "ICSD", "value": "79317" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24119" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium nitride deuteride", "Dicalcium nitride hydride" ], "chemicalFormula": "Ca2HN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.440044853274283, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 259.0682735104869, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9248857883750006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6789, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca8H4N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.55660889, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24119.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2412", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2412" }, { "name": "ICSD", "value": "23620" }, { "name": "ICSD", "value": "653989" }, { "name": "ICSD", "value": "88710" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2412" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium phosphide (1/5)" ], "chemicalFormula": "LiP5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3177047517521907, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 463.71995760285444, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19713383466269838, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01303121321428602, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2571000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Li4P20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.47026299, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2412.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24120", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24120" }, { "name": "ICSD", "value": "9062" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24120" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium hydrogenarsenate(V) dihydrate", "Pharmacolite" ], "chemicalFormula": "CaAsH5O6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6643582126001073, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 269.2848780460304, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8552622088923074, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018083212756409672, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0367, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2As2H10O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.7465804, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24120.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24121", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24121" }, { "name": "ICSD", "value": "1224" }, { "name": "ICSD", "value": "200094" }, { "name": "ICSD", "value": "34735" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24121" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium hydroxide" ], "chemicalFormula": "Tb(HO)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.574757043339069, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 125.07299476418943, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.320805472325238, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003013179910714925, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.584, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb2H6O6", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.58240082, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24121.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24123", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24123" }, { "name": "ICSD", "value": "98617" }, { "name": "ICSD", "value": "20015" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24123" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium dodecahydro-closo-dodecaborate", "Rubidium dodecahydro-closo-dodecaborate" ], "chemicalFormula": "Rb(BH)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5995134878458184, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 324.69556476419945, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4514970239784617, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5329999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm3", "name": "Space Group" }, { "scalars": 202, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2B12H12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.68880722, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24123.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24124", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24124" }, { "name": "ICSD", "value": "260829" }, { "name": "ICSD", "value": "20047" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24124" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium dihydroxide chloride", "Lanthanum bis(hydroxo) chloride" ], "chemicalFormula": "NdH2ClO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.546532361324493, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 156.107210168883, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.457188049666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8667, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd2H4Cl2O4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.41937862, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24124.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24126", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24126" }, { "name": "ICSD", "value": "20529" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24126" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium dialuminium dodecahydroxide" ], "chemicalFormula": "Sr3Al2(HO)12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0062858856969417, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1150.9128323811688, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1653044698600006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0034320918965518032, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8858999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.46551724137931e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia-3d", "name": "Space Group" }, { "scalars": 230, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr12Al8H48O48", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -660.06955359, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24126.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24128", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24128" }, { "name": "ICSD", "value": "72960" }, { "name": "ICSD", "value": "72961" }, { "name": "ICSD", "value": "72962" }, { "name": "ICSD", "value": "72963" }, { "name": "ICSD", "value": "72964" }, { "name": "ICSD", "value": "72965" }, { "name": "ICSD", "value": "72966" }, { "name": "ICSD", "value": "72967" }, { "name": "ICSD", "value": "72968" }, { "name": "ICSD", "value": "72969" }, { "name": "ICSD", "value": "72970" }, { "name": "ICSD", "value": "77922" }, { "name": "ICSD", "value": "23278" }, { "name": "ICSD", "value": "23279" }, { "name": "ICSD", "value": "77921" }, { "name": "ICSD", "value": "1394" }, { "name": "ICSD", "value": "77920" }, { "name": "ICSD", "value": "72957" }, { "name": "ICSD", "value": "72958" }, { "name": "ICSD", "value": "72959" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24128" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetradeuterioammonium rhenate(VII)", "Ammonium rhenate(VII)" ], "chemicalFormula": "ReH4NO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7218018022095882, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 239.36150557705312, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.496533400186, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0859000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Re2H8N2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.50632665, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24128.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2413", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2413" }, { "name": "ICSD", "value": "57553" }, { "name": "ICSD", "value": "108788" }, { "name": "ICSD", "value": "606349" }, { "name": "ICSD", "value": "606369" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2413" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminum cerium (1/3) - HT", "Aluminium cerium (1/3)", "Aluminium cerium (1/3) - HT" ], "chemicalFormula": "Ce3Al", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.189111245981781, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.32405271561916, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15094295499999966, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02036832562500024, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6576884, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce3Al1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.17267625, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2413.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24130", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24130" }, { "name": "ICSD", "value": "44413" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24130" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium bis(dihydrogenphosphate(I))" ], "chemicalFormula": "CaP2(HO)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9559893801780937, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 288.73648952268763, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8180279359700435, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012553393504238564, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5901, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6818181818181818e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2P4H8O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -125.39853718, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24130.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24131", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24131" }, { "name": "ICSD", "value": "44740" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24131" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium hydride (1/3)" ], "chemicalFormula": "GdH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.606327651827394, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 80.57151572060774, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6845155689649998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004080952499999846, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7498703625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd2H6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.11387501, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24131.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24132", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24132" }, { "name": "ICSD", "value": "280489" }, { "name": "ICSD", "value": "280490" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24132" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium hexaammineruthenium(III) bis(chlorate(VIII)) dichloride" ], "chemicalFormula": "KRuH18N6(ClO2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0705585894486, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 410.7390761939901, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7790097428284205, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37685274888758524, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02631578947368421, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "K1Ru1H18N6Cl4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -184.8795195, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24132.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24135", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24135" }, { "name": "ICSD", "value": "91763" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24135" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaammineruthenium(III) hexafluoroaluminate" ], "chemicalFormula": "AlH18Ru(NF)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.236237487808816, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1022.430117350794, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2847640973931247, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0028889668787490663, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03124999609375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Al4H72Ru4N24F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -674.72279642, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24135.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24136", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24136" }, { "name": "ICSD", "value": "92501" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24136" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium closo-dodecaborate" ], "chemicalFormula": "Cs(BH)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8184366223387283, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 372.242321547109, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4624273705169229, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3849, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm3", "name": "Space Group" }, { "scalars": 202, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2B12H12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.75350053, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24136.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2414", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2414" }, { "name": "ICSD", "value": "18185" }, { "name": "ICSD", "value": "77378" }, { "name": "ICSD", "value": "654094" }, { "name": "ICSD", "value": "15390" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2414" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sulfur trioxide", "Cyclo-tris(sulfur(VI) oxide)", "Sulfur(VI) oxide - gamma" ], "chemicalFormula": "SO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9727692411120177, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 808.6991035902398, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7609245317447926, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.1448, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "S12O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -278.49396503, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2414.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24141", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24141" }, { "name": "ICSD", "value": "411282" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24141" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium hydrogenselenate(VI) - II" ], "chemicalFormula": "CsHSeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4793627696746463, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 528.55087391628, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5522961849591066, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6209000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs4H4Se4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.53550385, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24141.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24142", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24142" }, { "name": "ICSD", "value": "411650" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24142" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium aluminium pentafluoride dihydrate" ], "chemicalFormula": "MgAlH4O2F5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4378050435634657, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 248.36389706030897, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.717910814071539, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009767414999996227, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.837, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Mg2Al2H8O4F10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.40521104, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24142.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24144", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24144" }, { "name": "ICSD", "value": "411988" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24144" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentasodium tetracarbonatoscandate dihydrate" ], "chemicalFormula": "Na5ScH4(C2O7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1748001762927203, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 665.7592603853776, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1141039423921435, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8217, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-42_1c", "name": "Space Group" }, { "scalars": 114, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na10Sc2H8C8O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -362.43163087, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24144.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24145", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24145" }, { "name": "ICSD", "value": "279589" }, { "name": "ICSD", "value": "279590" }, { "name": "ICSD", "value": "279591" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24145" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper bis(dihydrogenphosphate(I)) - urea (1/1)" ], "chemicalFormula": "CuP2H8CN2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.14536465149326, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 392.54527414149067, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0415881986794981, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2746158615657892, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3761, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0526315894736842, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Cu2P4H16C2N4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -213.82770366, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24145.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24147", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24147" }, { "name": "ICSD", "value": "56392" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24147" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Actinium hydride (1/2)" ], "chemicalFormula": "AcH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.4003341939537925, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 51.38819035737186, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6646593815799999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00010916666666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ac1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.57915859, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24147.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24148", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24148" }, { "name": "ICSD", "value": "56744" }, { "name": "ICSD", "value": "56750" }, { "name": "ICSD", "value": "56751" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24148" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum lithium hydride oxide (2/1/1/3) - III", "Lanthanum lithium deuteride oxide (2/1/1/3)" ], "chemicalFormula": "LiLa2HO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.300923897589149, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 87.95825676458115, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9002335296242854, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019558832857142328, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9418999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.571428571428572e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li1La2H1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.00148523, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24148.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24149", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24149" }, { "name": "ICSD", "value": "56745" }, { "name": "ICSD", "value": "56748" }, { "name": "ICSD", "value": "56749" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24149" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium lithium hydride oxide (2/1/1/3) - III", "Cerium lithium deuteride oxide (2/1/1/3)" ], "chemicalFormula": "LiCe2HO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.790514188764299, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 82.20858257272756, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7990938117671433, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.034929257142858994, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23602057142857144, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li1Ce2H1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.3225678, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24149.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2415", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2415" }, { "name": "ICSD", "value": "103376" }, { "name": "ICSD", "value": "103377" }, { "name": "ICSD", "value": "630361" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2415" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium thallium (1/3)" ], "chemicalFormula": "DyTl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.80583813596723, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.09829807811734, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.21328734250000014, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.75e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1Tl3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.55244501, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2415.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24150", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24150" }, { "name": "ICSD", "value": "56746" }, { "name": "ICSD", "value": "56747" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24150" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium lithium hydride oxide (2/1/1/3)" ], "chemicalFormula": "LiNd2HO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.911764927602755, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 82.74895335203037, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8303594574814284, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020891748928572262, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8718999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1428571428571427e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li1Nd2H1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.19434395, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24150.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24151", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24151" }, { "name": "ICSD", "value": "629826" }, { "name": "ICSD", "value": "53365" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24151" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium hydride (1/2)", "Dysprosium dihydride" ], "chemicalFormula": "DyH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.765944503546318, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 35.17730801936784, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7887333857466666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.05e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.44484416, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24151.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24152", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24152" }, { "name": "ICSD", "value": "56057" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24152" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium dihydride" ], "chemicalFormula": "HoH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.066012258522013, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 34.36898605257601, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7887528190800003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.6666666666666666e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.42596104, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24152.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24153", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24153" }, { "name": "ICSD", "value": "44874" }, { "name": "ICSD", "value": "638227" }, { "name": "ICSD", "value": "638229" }, { "name": "ICSD", "value": "638230" }, { "name": "ICSD", "value": "638234" }, { "name": "ICSD", "value": "638236" }, { "name": "ICSD", "value": "638237" }, { "name": "ICSD", "value": "56062" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24153" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum deuteride (1/2)", "Lanthanum dihydride", "Lanthanum hydride (1/2)" ], "chemicalFormula": "LaH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.17552732183763, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 45.21382497344775, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.730224464913333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.59591898, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24153.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24154", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24154" }, { "name": "ICSD", "value": "56074" }, { "name": "ICSD", "value": "164606" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24154" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium hydride (1/2)", "Niobium dihydride" ], "chemicalFormula": "NbH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.584074766625288, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 23.93990238359212, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31663802907999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.966666666666667e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 278.0, 129.0, 129.0, 0.0, 0.0, 0.0 ], [ 129.0, 278.0, 129.0, 0.0, 0.0, 0.0 ], [ 129.0, 129.0, 278.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 85.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 85.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 85.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.1, -1.6, -1.6, 0.0, 0.0, 0.0 ], [ -1.6, 5.1, -1.6, 0.0, 0.0, 0.0 ], [ -1.6, -1.6, 5.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 178.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 178.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 178.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.54540928, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24154.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24155", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24155" }, { "name": "ICSD", "value": "181665" }, { "name": "ICSD", "value": "181666" }, { "name": "ICSD", "value": "164605" }, { "name": "ICSD", "value": "56198" }, { "name": "ICSD", "value": "43327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24155" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium deuteride (1/2) - delta", "Zirconium deuteride (1/2) - cubic", "Zirconium hydride (1/2)" ], "chemicalFormula": "ZrH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.535906491065279, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 27.968039196336882, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6449650357466664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0076113400000004106, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.35e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 47.0, 176.0, 176.0, 0.0, 0.0, 0.0 ], [ 176.0, 47.0, 176.0, 0.0, 0.0, 0.0 ], [ 176.0, 176.0, 47.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, -15.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -15.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -15.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -4.3, 3.4, 3.4, 0.0, 0.0, 0.0 ], [ 3.4, -4.3, 3.4, 0.0, 0.0, 0.0 ], [ 3.4, 3.4, -4.3, -0.0, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -65.2, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, -65.2, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, -0.0, -65.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": -35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.93, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.96329806, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24155.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24156", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24156" }, { "name": "ICSD", "value": "280920" }, { "name": "ICSD", "value": "280919" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24156" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper bis(dihydrogenphosphate(I)) - beta" ], "chemicalFormula": "CuP2(HO)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.530242281626045, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 508.01819781408926, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2209705348336788, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23623275736363603, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6392, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09090908863636364, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cu4P8H16O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -232.92699767, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24156.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24157", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24157" }, { "name": "ICSD", "value": "280924" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24157" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bis(ammonium) fluorotrioxophosphate(V)" ], "chemicalFormula": "PH8N2O3F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5875700852824444, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 560.833783383834, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4302458917836824, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7799, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "P4H32N8O12F4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -331.20788546, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24157.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2416", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2416" }, { "name": "ICSD", "value": "26595" }, { "name": "ICSD", "value": "6023" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2416" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium fluoride" ], "chemicalFormula": "YF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.778107641294257, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 202.82036845475108, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.448778319017499, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 7.533799999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Y4F12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.09999479, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2416.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24160", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24160" }, { "name": "ICSD", "value": "411912" }, { "name": "ICSD", "value": "30620" }, { "name": "ICSD", "value": "94885" }, { "name": "ICSD", "value": "411911" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24160" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trideuterioammonia - boron trifluoride (1/1)", "Ammonia - boron fluoride (1/1)", "Ammonia - boron trifluoride (1/1)" ], "chemicalFormula": "BH3NF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8445235885485738, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 610.9965404866621, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.018569157153333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 7.7194, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "B8H24N8F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -358.08329939, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24160.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24161", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24161" }, { "name": "ICSD", "value": "168329" }, { "name": "ICSD", "value": "168833" }, { "name": "ICSD", "value": "169602" }, { "name": "ICSD", "value": "638499" }, { "name": "ICSD", "value": "638505" }, { "name": "ICSD", "value": "169601" }, { "name": "ICSD", "value": "96297" }, { "name": "ICSD", "value": "658062" }, { "name": "ICSD", "value": "160925" }, { "name": "ICSD", "value": "56182" }, { "name": "ICSD", "value": "56183" }, { "name": "ICSD", "value": "57146" }, { "name": "ICSD", "value": "166235" }, { "name": "ICSD", "value": "164602" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24161" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium(II) hydride - FCC", "Titanium hydride (1/2)", "Titanium hydride (1/2) - HT", "Titanium hydride (1/2) - f", "Titanium deuteride (1/2)" ], "chemicalFormula": "TiH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8224284797005694, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 21.670114737650024, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.582887731302223, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001918890000007778, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0066252, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 97.0, 162.0, 162.0, 0.0, 0.0, 0.0 ], [ 162.0, 97.0, 162.0, 0.0, 0.0, 0.0 ], [ 162.0, 162.0, 97.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, -6.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -6.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -6.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -9.4, 5.9, 5.9, 0.0, 0.0, 0.0 ], [ 5.9, -9.4, 5.9, 0.0, 0.0, 0.0 ], [ 5.9, 5.9, -9.4, -0.0, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -179.1, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, -179.1, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, -0.0, -179.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": -16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.55, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 4.86, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.12627502, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24161.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24164", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24164" }, { "name": "ICSD", "value": "29538" }, { "name": "ICSD", "value": "51676" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24164" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper bis(hydrogenselenate(IV))" ], "chemicalFormula": "CuH2(SeO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.650266928813136, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 290.66702720648817, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2101843069934093, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09090906818181818, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cu2H4Se4O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.53747877, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24164.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24165", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24165" }, { "name": "ICSD", "value": "281276" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24165" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilithium selenate(VI) hydrate" ], "chemicalFormula": "Li2H2SeO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4397814287564326, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.01585694893896, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7119741927083745, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0095968680833316, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9951999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4H4Se2O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.14523083, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24165.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2417", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2417" }, { "name": "ICSD", "value": "103212" }, { "name": "ICSD", "value": "103213" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2417" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium iridium (1/3)" ], "chemicalFormula": "DyIr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 18.370923799223018, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 66.81150155595238, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4069898649999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2024354487500002, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.075e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1Ir3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.82679811, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2417.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24170", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24170" }, { "name": "ICSD", "value": "411737" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24170" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium hydrogenphosphate(III) hydrate" ], "chemicalFormula": "CaPH3O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3254709604196253, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 394.37326298143824, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2369996659950258, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0003775144735449487, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.067200000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.111111111111111e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca4P4H12O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -216.75616078, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24170.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24171", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24171" }, { "name": "ICSD", "value": "411738" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24171" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium hydrogenphosphate(III) hydrate" ], "chemicalFormula": "SrPH3O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8663802680369668, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 430.1191122147699, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2427938459950263, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.7674, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4P4H12O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -215.7057779, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24171.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24172", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24172" }, { "name": "ICSD", "value": "95409" }, { "name": "ICSD", "value": "95410" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24172" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sulfuric acid - HP" ], "chemicalFormula": "H2SO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9841167203362373, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 328.3337752930595, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6828258798289286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003901559642852881, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.027, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H8S4O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -154.62649877, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24172.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24179", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24179" }, { "name": "ICSD", "value": "281526" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24179" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium bis(methanesulfonyl)amide" ], "chemicalFormula": "KH6C2S2NO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7973578530939736, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 780.8675310531725, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.998737880920312, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21648135684375003, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3158, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "K4H24C8S8N4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -347.12930296, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24179.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2418", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2418" }, { "name": "ICSD", "value": "166277" }, { "name": "ICSD", "value": "648835" }, { "name": "ICSD", "value": "16693" }, { "name": "ICSD", "value": "170327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2418" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Palladium(IV) selenide", "Palladium selenide", "Palladium selenide (1/2)" ], "chemicalFormula": "PdSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.936575988556732, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 295.7575944269885, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2848429390625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5105, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 147.0, 8.0, 15.0, 0.0, 0.0, 0.0 ], [ 8.0, 9.0, 12.0, 0.0, 0.0, 0.0 ], [ 15.0, 12.0, 103.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 3.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 43.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 2.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.2, -6.2, -0.3, 0.0, 0.0, 0.0 ], [ -6.2, 144.5, -16.5, 0.0, 0.0, 0.0 ], [ -0.3, -16.5, 11.7, -0.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 353.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 23.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 469.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 25.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pd4Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.02505996, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2418.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24180", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24180" }, { "name": "ICSD", "value": "281527" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24180" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium bis(methanesulfonyl)amide" ], "chemicalFormula": "RbH6C2S2NO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0491603909371428, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 835.2161376548195, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0003966332640628, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21366100425781198, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.1913, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.125e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Rb4H24C8S8N4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -346.70134787, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24180.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24181", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24181" }, { "name": "ICSD", "value": "409692" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24181" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium gallium hydrogentriphosphate(V) - alpha" ], "chemicalFormula": "CsGaP3HO10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1985158591397305, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 237.0230019133653, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5560505494003563, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6041, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2", "name": "Space Group" }, { "scalars": 5, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Cs1Ga1P3H1O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.57091333, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24181.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24182", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24182" }, { "name": "ICSD", "value": "409722" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24182" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium hexaaquazinc bis(selenate(VI))" ], "chemicalFormula": "Rb2ZnH12(SeO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7800875472834727, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 753.0145354398968, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.497481357036371, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6833, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb4Zn2H24Se4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -309.4919695, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24182.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24192", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24192" }, { "name": "ICSD", "value": "103243" }, { "name": "ICSD", "value": "630659" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24192" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium hydride (1/2)" ], "chemicalFormula": "ErH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.345706779252083, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 33.68049393808138, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7880236957466664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.41320031, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24192.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24193", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24193" }, { "name": "ICSD", "value": "16705" }, { "name": "ICSD", "value": "33909" }, { "name": "ICSD", "value": "33910" }, { "name": "ICSD", "value": "96821" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24193" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium hydroxide deuterate", "Sodium hydroxide hydrate" ], "chemicalFormula": "NaH3O2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7491287565201552, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 440.5934323156073, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5278571536849992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3479, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8H24O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -229.32541583, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24193.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24195", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24195" }, { "name": "ICSD", "value": "250186" }, { "name": "ICSD", "value": "2549" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24195" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium bis(dihydrogenphosphate(I)) hexahydrate", "Hexaaquamagnesium bis(dihydrogenphosphate(I))" ], "chemicalFormula": "MgP2(H8O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5604946870203737, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1116.7779512159177, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5035751127279473, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012388838225735554, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.6363, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/acd", "name": "Space Group" }, { "scalars": 142, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg4P8H64O40", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -600.70320775, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24195.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24196", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24196" }, { "name": "ICSD", "value": "2918" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24196" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dithallium hexaaquacopper sulfate" ], "chemicalFormula": "Tl2CuH12(SO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.620957032141741, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 708.5503958057881, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.53617320077629, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7928999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03225807258064516, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Tl4Cu2H24S4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -323.04921217, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24196.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24197", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24197" }, { "name": "ICSD", "value": "4306" }, { "name": "ICSD", "value": "2924" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24197" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium hexaaquacopper sulfate" ], "chemicalFormula": "Rb2CuH12(SO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.510237232470046, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 707.4133277561726, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6713683602924183, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00039560524196691205, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6003999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.032258070967741935, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb4Cu2H24S4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -325.82592986, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24197.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24198", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24198" }, { "name": "ICSD", "value": "4067" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24198" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaamminechromium pentachloromercurate" ], "chemicalFormula": "CrHgH18N6Cl5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3059004439886013, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 3065.053504515458, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8315140269593546, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6843000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09677416733870967, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3c", "name": "Space Group" }, { "scalars": 228, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Cr8Hg8H144N48Cl40", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -1184.14822768, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24198.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24199", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24199" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24199" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiHF2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.156240427948144, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 35.38320641923818, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.59289388025, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0448, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li1H1F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.36126803, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24199.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-242", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-242" }, { "name": "ICSD", "value": "615489" }, { "name": "ICSD", "value": "615491" }, { "name": "ICSD", "value": "615493" }, { "name": "ICSD", "value": "50313" }, { "name": "ICSD", "value": "659503" }, { "name": "ICSD", "value": "615487" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-242" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium boride (1/6)", "Strontium octahedro-hexaboride" ], "chemicalFormula": "SrB6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4170603209334125, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 74.10139538843109, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45145842285714266, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr1B6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.91532529, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-242.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2420", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2420" }, { "name": "ICSD", "value": "42056" }, { "name": "ICSD", "value": "648280" }, { "name": "ICSD", "value": "648284" }, { "name": "ICSD", "value": "76029" }, { "name": "ICSD", "value": "648279" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2420" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tungsten(III) phosphide", "Tungsten phosphide (1/1)" ], "chemicalFormula": "PW", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.101823677202065, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 117.90177152866971, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3736253552976194, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 338.0, 203.0, 120.0, 0.0, 0.0, 0.0 ], [ 203.0, 450.0, 153.0, 0.0, 0.0, 0.0 ], [ 120.0, 153.0, 311.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 91.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 143.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 167.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.2, -1.6, -0.8, 0.0, 0.0, 0.0 ], [ -1.6, 3.3, -1.0, 0.0, 0.0, 0.0 ], [ -0.8, -1.0, 4.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 222.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 118.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 215.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 228.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 122.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "P4W4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.44615893, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2420.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24201", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24201" }, { "name": "ICSD", "value": "24582" }, { "name": "ICSD", "value": "24583" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24201" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dideuteriosulfane", "Hydrogen sulfide" ], "chemicalFormula": "H2S", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3399501499870388, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 24.18539886511854, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5026090662325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.974504243333334, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0001532, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "H2S1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.43606466, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24201.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24202", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24202" }, { "name": "ICSD", "value": "41803" }, { "name": "ICSD", "value": "10420" }, { "name": "ICSD", "value": "180582" }, { "name": "ICSD", "value": "24686" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24202" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium deuteride (4/15)", "Thorium hydride (4/15)" ], "chemicalFormula": "Th4H15", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.244965879655766, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 379.9503347851866, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5825734996999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.5105263157894736e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th8H30", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.62532435, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24202.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24204", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24204" }, { "name": "ICSD", "value": "25545" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24204" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium hydride iodide" ], "chemicalFormula": "CaHI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.649045068105934, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 152.891843730799, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1695862962066668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5269, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2H2I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.5325098, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24204.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24205", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24205" }, { "name": "ICSD", "value": "25546" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24205" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium hydride iodide" ], "chemicalFormula": "SrHI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.157113922617883, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.18674407486395, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2289795062066668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5902000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0616666666666668e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2H2I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.25938238, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24205.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24207", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24207" }, { "name": "ICSD", "value": "26388" }, { "name": "ICSD", "value": "2812" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24207" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Carbohydrazide" ], "chemicalFormula": "H6CN4O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4769704117954903, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 405.12357906623873, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.49267810010333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1569769947355546, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0424, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H24C4N16O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -282.47662968, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24207.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24208", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24208" }, { "name": "ICSD", "value": "26630" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24208" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium(II) hydride" ], "chemicalFormula": "CrH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.181643611751661, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 17.308985663711848, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.03122485574666693, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0029990171266662813, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29362513333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.21170315, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24208.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24212", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24212" }, { "name": "ICSD", "value": "59834" }, { "name": "ICSD", "value": "250131" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24212" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium dihydrogenphosphate(I)" ], "chemicalFormula": "RbP(HO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4246404390034764, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 412.1657656606241, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.623204330889206, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.1547, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.083333333333333e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4P4H8O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -124.22287739, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24212.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24214", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24214" }, { "name": "ICSD", "value": "281561" }, { "name": "ICSD", "value": "281562" }, { "name": "ICSD", "value": "150317" }, { "name": "ICSD", "value": "411559" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24214" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium dihydrogenphosphate(V) - hydrofluoric acid (1/1)" ], "chemicalFormula": "KPH3O4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1199648632230357, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 489.0583898316139, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.197984502014524, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002145139749999636, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.727499999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K4P4H12O16F4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -226.2265193, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24214.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24215", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24215" }, { "name": "ICSD", "value": "281574" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24215" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diamminediscandium hexabromide" ], "chemicalFormula": "ScH3Br3N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9156906521014396, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 687.2910037689998, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2182005497800001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1435000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.125e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sc4H12Br12N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -154.5392918, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24215.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24216", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24216" }, { "name": "ICSD", "value": "281591" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24216" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc mercury arsenate(V) hydroxide" ], "chemicalFormula": "ZnHgAsHO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.356247219138598, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 440.90404717070857, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.47882452193, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3969, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.555555555555555e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Zn4Hg4As4H4O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -175.79710191, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24216.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24217", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24217" }, { "name": "ICSD", "value": "409724" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24217" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Discandium tris(hydrogenphosphate(III))" ], "chemicalFormula": "Sc2P3(HO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.277623560351489, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 480.9673672605247, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.657704215964453, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6108, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sc4P6H6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -243.7517026, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24217.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2422", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2422" }, { "name": "ICSD", "value": "630545" }, { "name": "ICSD", "value": "602414" }, { "name": "ICSD", "value": "630548" }, { "name": "ICSD", "value": "103229" }, { "name": "ICSD", "value": "103230" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2422" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium gallium (1/2)" ], "chemicalFormula": "ErGa2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.20655109263081, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 62.05963796687189, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6088811000000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.333333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Ga2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.45795815, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2422.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24227", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24227" }, { "name": "ICSD", "value": "97927" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24227" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diammonium hexachloroplatinate" ], "chemicalFormula": "H8Pt(NCl3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9376098930018575, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 250.9108594123935, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9166494619576473, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7694, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H8Pt1N2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.98382761, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24227.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24228", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24228" }, { "name": "ICSD", "value": "413232" }, { "name": "ICSD", "value": "1889" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24228" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium dicarbonatocuprate trihydrate", "Chalconatronite", "Disodium copper carbonate trihydrate" ], "chemicalFormula": "Na2CuH6C2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.242129114073749, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 840.1137394227859, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6266719103984997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021421043125005035, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6966000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04999999875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na8Cu4H24C8O36", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -460.98582171, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24228.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24229", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24229" }, { "name": "ICSD", "value": "4424" }, { "name": "ICSD", "value": "26969" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24229" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium disodium dicarbonate pentahydrate", "Gaylussite", "Disodium calcium dicarbonate pentahydrate" ], "chemicalFormula": "Na2CaH10C2O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9504078454745484, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 504.27554374510316, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.803198979517308, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0036760391346142285, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6291, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.923076923076923e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na4Ca2H20C4O22", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -297.84300186, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24229.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2423", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2423" }, { "name": "ICSD", "value": "651306" }, { "name": "ICSD", "value": "651307" }, { "name": "ICSD", "value": "651308" }, { "name": "ICSD", "value": "651309" }, { "name": "ICSD", "value": "651314" }, { "name": "ICSD", "value": "651317" }, { "name": "ICSD", "value": "651318" }, { "name": "ICSD", "value": "651319" }, { "name": "ICSD", "value": "651320" }, { "name": "ICSD", "value": "651321" }, { "name": "ICSD", "value": "651323" }, { "name": "ICSD", "value": "651325" }, { "name": "ICSD", "value": "651326" }, { "name": "ICSD", "value": "651327" }, { "name": "ICSD", "value": "600643" }, { "name": "ICSD", "value": "651333" }, { "name": "ICSD", "value": "651343" }, { "name": "ICSD", "value": "31708" }, { "name": "ICSD", "value": "52207" }, { "name": "ICSD", "value": "60274" }, { "name": "ICSD", "value": "60275" }, { "name": "ICSD", "value": "603007" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2423" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(II) sulfide", "Uranium sulfide (1/1)" ], "chemicalFormula": "US", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.02617786684926, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 40.67605795010006, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7024509895312514, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0636218, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1S1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.16365881, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2423.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24230", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24230" }, { "name": "ICSD", "value": "9045" }, { "name": "ICSD", "value": "9046" }, { "name": "ICSD", "value": "9047" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24230" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cyclo-tricarbonyltriimine" ], "chemicalFormula": "HCNO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.606045064937874, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 266.9075366400227, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9691372660833343, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.480700000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H6C6N6O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -171.16481648, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24230.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24232", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24232" }, { "name": "ICSD", "value": "34696" }, { "name": "ICSD", "value": "34697" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24232" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hydrogenurea nitrate(V)" ], "chemicalFormula": "H5CN3O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5416772839284658, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 530.2260651146818, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9155472428069242, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21333773685154345, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5182, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H20C4N12O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -312.46655713, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24232.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24235", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24235" }, { "name": "ICSD", "value": "42827" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24235" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thiocarbohydrazide" ], "chemicalFormula": "H6CSN4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5093696189559602, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 467.1259755752165, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2911821805460413, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1543148930688858, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.424, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H24C4S4N16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -269.72954801, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24235.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24237", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24237" }, { "name": "ICSD", "value": "164601" }, { "name": "ICSD", "value": "638458" }, { "name": "ICSD", "value": "200948" }, { "name": "ICSD", "value": "638457" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24237" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Scandium hydride (1/2)" ], "chemicalFormula": "ScH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8566858943613527, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 27.303837975002136, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7677665657466667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.6e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 158.0, 66.0, 66.0, 0.0, 0.0, 0.0 ], [ 66.0, 158.0, 66.0, 0.0, 0.0, 0.0 ], [ 66.0, 66.0, 158.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 77.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 77.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 77.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.4, -2.5, -2.5, 0.0, 0.0, 0.0 ], [ -2.5, 8.4, -2.5, 0.0, 0.0, 0.0 ], [ -2.5, -2.5, 8.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.11326506, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24237.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24239", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24239" }, { "name": "ICSD", "value": "98616" }, { "name": "ICSD", "value": "36148" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24239" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium dodecahydro-closo-dodecaborate", "Dipotassium closo-dodecaborane" ], "chemicalFormula": "K(BH)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.1658626531486094, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 313.38015271586397, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.44514848320923106, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5295000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm3", "name": "Space Group" }, { "scalars": 202, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2B12H12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.79080278, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24239.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2424", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2424" }, { "name": "ICSD", "value": "104736" }, { "name": "ICSD", "value": "159122" }, { "name": "ICSD", "value": "642098" }, { "name": "ICSD", "value": "262221" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2424" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum nickel zinc (1/5)", "Lanthanum zinc (1/5)" ], "chemicalFormula": "LaZn5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.967284588552944, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.05171331230792, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3069254145833333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.333333333333333e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La1Zn5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.12816235, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2424.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24240", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24240" }, { "name": "ICSD", "value": "98619" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24240" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium iodide dipotassium dodecahydrido-closo-dodecaborate" ], "chemicalFormula": "K3B12H12I", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8295871313817058, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 350.3589776476793, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5113967629799997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009041459999999724, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6690000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K3B12H12I1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.1540024, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24240.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24241", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24241" }, { "name": "ICSD", "value": "98620" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24241" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trirubidium iodide dodecahydro-closo-dodecaborate" ], "chemicalFormula": "Rb3B12H12I", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3303992642401825, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 374.18796372839046, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5217316097657141, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005831006428572039, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6171, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb3B12H12I1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.04279168, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24241.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24242", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24242" }, { "name": "ICSD", "value": "98698" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24242" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper hydroxide fluoride" ], "chemicalFormula": "CuHOF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.099770794769595, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 161.286620654887, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4583207790150006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0002994443749999576, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24999994375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cu4H4O4F4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.30248072, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24242.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2426", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2426" }, { "name": "ICSD", "value": "605515" }, { "name": "ICSD", "value": "58310" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2426" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver lithium (1/1)" ], "chemicalFormula": "LiAg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.861770516549185, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 32.5234746994336, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20807705499999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012790770000000062, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.05e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Li1Ag1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.15674483, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2426.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24262", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24262" }, { "name": "ICSD", "value": "410084" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24262" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium dihydrogenphosphate(V)" ], "chemicalFormula": "KP(HO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.20839908917712, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 409.3016342631834, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.238197546604405, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006375106562499511, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3633, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4P4H8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -191.28831353, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24262.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24263", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24263" }, { "name": "ICSD", "value": "151899" }, { "name": "ICSD", "value": "410086" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24263" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium dideuteriophosphate(V) - HT", "Potassium dihydrogenphosphate(V)" ], "chemicalFormula": "KP(HO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1942853840240177, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 411.934273858166, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.241841849729404, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0027308034375002066, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2175, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4P4H8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -191.40493123, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24263.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24266", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24266" }, { "name": "ICSD", "value": "414006" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24266" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium dinitridoborate hydride" ], "chemicalFormula": "Ca2BHN2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.34835879223519, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 339.3779677875162, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1939888962577783, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0023999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca8B4H4N8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -147.93816491, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24266.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24267", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24267" }, { "name": "ICSD", "value": "414283" }, { "name": "ICSD", "value": "59919" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24267" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diammonium zinc bis(dihydrogendiphosphate) dihydrate", "Diammonium zinc bis(dihydrogendiphosphate(V)) dihydrate" ], "chemicalFormula": "ZnP4H16(NO8)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.096757462734715, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 387.61072525730793, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7608894883348951, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0015034464102425815, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9641, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Zn1P4H16N2O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -227.04012095, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24267.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24270", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24270" }, { "name": "ICSD", "value": "414136" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24270" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium decahydro-closo-decaborate" ], "chemicalFormula": "K(BH)5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.294078775063572, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1007.9961214833648, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3719635099030301, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06644029931818007, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6289, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.790909090909091e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8B40H40", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -438.2544517, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24270.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24272", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24272" }, { "name": "ICSD", "value": "406373" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24272" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraaquacalcium bis(dimesylamide)" ], "chemicalFormula": "CaH20C4S4(NO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6257245559303661, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 466.3225805094831, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1224255463583726, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17633213974916995, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.6987, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Ca1H20C4S4N2O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -232.5210997, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24272.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24273", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24273" }, { "name": "ICSD", "value": "406374" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24273" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmiumtetrahydrate bis(dimesylamide)" ], "chemicalFormula": "CdH20C4S4(NO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.940873739336462, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 452.4889044003545, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0114803000793018, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20109727880398687, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.837, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Cd1H20C4S4N2O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -226.66610611, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24273.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24277", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24277" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24277" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "KGdP2H4O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.132851339248394, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 861.4692852417246, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5035600305541457, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014089286323530459, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2754000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41176470147058825, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K4Gd4P8H16O36", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -478.51011249, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24277.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24279", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24279" }, { "name": "ICSD", "value": "414685" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24279" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexakis(dimethyl sulfoxide)aluminium(III) iodide" ], "chemicalFormula": "AlH36C12S6(IO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6920577041107203, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 860.1686783016863, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5758994094874215, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10794937011648997, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3691, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Al1H36C12S6I3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -318.68487819, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24279.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24280", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24280" }, { "name": "ICSD", "value": "414686" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24280" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexakis(dimethyl sulfoxide)gallium(III) iodide" ], "chemicalFormula": "GaH36C12S6(IO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7731243201743734, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 860.8696422369923, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5281692269092968, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12673387032645067, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0307, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Ga1H36C12S6I3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -314.91297923, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24280.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24281", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24281" }, { "name": "ICSD", "value": "414687" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24281" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexakis(dimethyl sulfoxide)indium(III) iodide" ], "chemicalFormula": "InH36C12S6(IO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.871484101277766, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 855.636925101001, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5192059558936721, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13619346259207532, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4953, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "In1H36C12S6I3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -314.0300631, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24281.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24283", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24283" }, { "name": "ICSD", "value": "240231" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24283" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimethylamine phosphorus tribromide" ], "chemicalFormula": "PH9C3Br3N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.061812810891203, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1062.44199789458, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.317970168047367, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13465312412990205, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.666, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "P4H36C12Br12N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -321.93696605, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24283.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24285", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24285" }, { "name": "ICSD", "value": "602012" }, { "name": "ICSD", "value": "56078" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24285" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium(II) hydride", "Neptunium hydride (1/2)" ], "chemicalFormula": "NpH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.108261939311214, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 35.729727444802734, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2147169503300006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07575597180555604, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3260182333333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.06549469, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24285.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24286", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24286" }, { "name": "ICSD", "value": "181664" }, { "name": "ICSD", "value": "638555" }, { "name": "ICSD", "value": "659813" }, { "name": "ICSD", "value": "656539" }, { "name": "ICSD", "value": "56199" }, { "name": "ICSD", "value": "24624" }, { "name": "ICSD", "value": "169457" }, { "name": "ICSD", "value": "90164" }, { "name": "ICSD", "value": "638551" }, { "name": "ICSD", "value": "604280" }, { "name": "ICSD", "value": "638554" }, { "name": "ICSD", "value": "108539" }, { "name": "ICSD", "value": "181662" }, { "name": "ICSD", "value": "181663" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24286" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium deuteride (1/2) - tetragonal", "Zirconium deuteride (2.1/3.9)", "Zirconium deuteride (1/2)", "Zirconium hydride (1/2)", "Zirconium deuteride (1/2) - epsilon" ], "chemicalFormula": "ZrH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.543619157760329, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 27.92912812429228, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6525763757466668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.696666666666666e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 221.0, 87.0, 109.0, -0.0, 0.0, 0.0 ], [ 87.0, 221.0, 109.0, 0.0, 0.0, 0.0 ], [ 109.0, 109.0, 138.0, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 33.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 33.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 11.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.5, -0.0, -5.9, 0.0, 0.0, 0.0 ], [ -0.0, 7.5, -5.9, -0.0, 0.0, 0.0 ], [ -5.9, -5.9, 16.6, -0.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 30.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 30.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 92.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.98613208, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24286.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24287", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24287" }, { "name": "ICSD", "value": "626118" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24287" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium hydride (1/1)" ], "chemicalFormula": "CrH", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.523419970251901, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 13.492197618980239, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.05133580930999937, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.25e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr1H1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.98096354, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24287.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24288", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24288" }, { "name": "ICSD", "value": "56067" }, { "name": "ICSD", "value": "638278" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24288" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium hydride (1/2)", "Luthetium hydride (1/2)" ], "chemicalFormula": "LuH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.283141065416787, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 31.65813796426219, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.776645222413333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.833333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Lu1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.33550948, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24288.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24289", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24289" }, { "name": "ICSD", "value": "638417" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24289" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Palladium hydride (1/1)" ], "chemicalFormula": "HPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.056841279404999, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 17.738002481769993, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1419588693099998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 200.0, 161.0, 161.0, 0.0, 0.0, 0.0 ], [ 161.0, 200.0, 161.0, 0.0, 0.0, 0.0 ], [ 161.0, 161.0, 200.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 60.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 60.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 60.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.7, -7.9, -7.9, 0.0, 0.0, 0.0 ], [ -7.9, 17.7, -7.9, 0.0, 0.0, 0.0 ], [ -7.9, -7.9, 17.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.71, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "H1Pd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.69639175, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24289.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24290", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24290" }, { "name": "ICSD", "value": "72776" }, { "name": "ICSD", "value": "72777" }, { "name": "ICSD", "value": "72778" }, { "name": "ICSD", "value": "72779" }, { "name": "ICSD", "value": "654064" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24290" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Heptasulfur imide" ], "chemicalFormula": "HS7N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6628274960310194, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 956.5602170207088, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5331296560486121, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8747, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H4S28N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.96522202, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24290.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24291", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24291" }, { "name": "ICSD", "value": "56178" }, { "name": "ICSD", "value": "654527" }, { "name": "ICSD", "value": "180580" }, { "name": "ICSD", "value": "24623" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24291" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium hydride (1/2) - bct", "Thorium hydride (1/2)", "Thorium(II) hydride" ], "chemicalFormula": "ThH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.52168211890798, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 40.81796389858611, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5785146557466666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.53e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.62694623, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24291.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24292", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24292" }, { "name": "ICSD", "value": "42643" }, { "name": "ICSD", "value": "655142" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24292" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium ruthenium(II) deuteride", "Ruthenium strontium hydride (1/2/6)" ], "chemicalFormula": "Sr2H6Ru", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.216492548496465, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.19807410282193, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6856581740799998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2349000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2H6Ru1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.24411448, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24292.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24294", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24294" }, { "name": "ICSD", "value": "59874" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24294" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury hydroxide chlorate(V)" ], "chemicalFormula": "HgHClO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.84594057848413, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 412.63635794444775, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8014722631257136, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3817, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Hg4H4Cl4O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -109.36214242, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24294.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24297", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24297" }, { "name": "ICSD", "value": "59932" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24297" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium bis(dihydrogenphosphate(I))" ], "chemicalFormula": "SrP2(HO)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4982084806100358, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 289.26976893624965, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8216618200609518, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01335132666225114, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.430400000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2P4H8O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -124.84899595, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24297.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24298", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24298" }, { "name": "ICSD", "value": "59933" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24298" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead bis(dihydrogenphosphate)" ], "chemicalFormula": "P2H4PbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.805773448006127, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 294.2347182735407, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4110425477882247, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04419096563698233, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9446000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "P4H8Pb2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -119.84774516, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24298.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-243", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-243" }, { "name": "ICSD", "value": "89528" }, { "name": "ICSD", "value": "89529" }, { "name": "ICSD", "value": "89530" }, { "name": "ICSD", "value": "36142" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-243" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium carbide (2/2)" ], "chemicalFormula": "KC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5763133333651898, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 430.71885223330656, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24453213312500033, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2622818681250001, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2603, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/acd", "name": "Space Group" }, { "scalars": 142, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "K8C8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.68240716, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-243.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2430", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2430" }, { "name": "ICSD", "value": "16696" }, { "name": "ICSD", "value": "56054" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2430" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium germanide (1/2)", "Zirconium germanium (1/2)" ], "chemicalFormula": "ZrGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.049392976106666, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.4206849591986, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5984646783333337, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 188.0, 63.0, 79.0, 0.0, 0.0, 0.0 ], [ 63.0, 170.0, 58.0, 0.0, 0.0, 0.0 ], [ 79.0, 58.0, 215.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 73.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 105.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 70.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.8, -1.8, -2.0, 0.0, 0.0, 0.0 ], [ -1.8, 7.0, -1.2, 0.0, 0.0, 0.0 ], [ -2.0, -1.2, 5.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 108.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.17963215, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2430.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24302", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24302" }, { "name": "ICSD", "value": "170339" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24302" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hydrogenfluorocadmium bis(hexafluoroarsenate(V))" ], "chemicalFormula": "CdAs2HF13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5219440831570292, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 962.281800331282, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.399241528181765, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9677, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cd4As8H4F52", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -290.8979504, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24302.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24303", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24303" }, { "name": "ICSD", "value": "172340" }, { "name": "ICSD", "value": "170694" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24303" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bis(ammonium) tris(hexaaquamagnesium) tetrakis(hydrogen phosphate(III))", "Diammonium tris(hexaaquamagnesium) tetrakis(hydrogenphosphate(III))" ], "chemicalFormula": "Mg3P4H48(NO15)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6516716784136118, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 757.2301609843392, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5744581976252974, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.400499999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.356321839080461e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Mg3P4H48N2O30", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -461.78881571, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24303.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24307", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24307" }, { "name": "ICSD", "value": "170723" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24307" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "catena-Poly[[bis(thiocyanate-kappaN)cadmium(II)]-di-mue-thiourea-kappa4S:S]" ], "chemicalFormula": "CdH8C4(S2N3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9632256298788968, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 322.1037379171256, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.40796557454304333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.041748783748788654, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2788, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Cd1H8C4S4N6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.68985521, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24307.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24308", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24308" }, { "name": "ICSD", "value": "170678" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24308" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Di-mue-trimethylsiloxy-bis(dichloroaluminium)" ], "chemicalFormula": "AlSiH9C3Cl2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.2279640535894676, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1011.9090243796237, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8901250527411766, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4030000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Al4Si4H36C12Cl8O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -351.52191882, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24308.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2431", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2431" }, { "name": "ICSD", "value": "103313" }, { "name": "ICSD", "value": "631210" }, { "name": "ICSD", "value": "103314" }, { "name": "ICSD", "value": "631206" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2431" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium thallium (1/3)" ], "chemicalFormula": "ErTl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.975728464611931, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 108.21048227455698, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17707168750000024, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Tl3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.37806761, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2431.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24312", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24312" }, { "name": "ICSD", "value": "170825" }, { "name": "ICSD", "value": "170826" }, { "name": "ICSD", "value": "170827" }, { "name": "ICSD", "value": "417100" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24312" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium hydroxide octahydrate", "Strontium dihydroxide octahydrate" ], "chemicalFormula": "Sr(H9O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.881350085254575, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 938.2617571154896, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.525789127505517, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002453985086207311, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9945, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1379310344827587e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/ncc", "name": "Space Group" }, { "scalars": 130, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4H72O40", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -586.31792224, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24312.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24313", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24313" }, { "name": "ICSD", "value": "151355" }, { "name": "ICSD", "value": "170926" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24313" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc diformate dihydrate" ], "chemicalFormula": "ZnH6(CO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.143173517922131, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 593.4204717216584, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3695880291146665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0764223309166665, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4692, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zn4H24C8O24", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -340.4191304, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24313.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24316", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24316" }, { "name": "ICSD", "value": "171022" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24316" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium bis(dihydrogenphosphate(I))" ], "chemicalFormula": "CdP2(HO)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8022035908089524, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 287.2700018521062, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3818025173336788, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0778558991287932, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3757, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cd2P4H8O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.63288197, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24316.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2432", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2432" }, { "name": "ICSD", "value": "58912" }, { "name": "ICSD", "value": "619400" }, { "name": "ICSD", "value": "412683" }, { "name": "ICSD", "value": "370044" }, { "name": "ICSD", "value": "165564" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2432" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium magnesium (1/2)" ], "chemicalFormula": "CaMg2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7319274867681225, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 340.12942678209276, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.12205894416666663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5833333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 58.0, 19.0, 13.0, 0.0, 0.0, 0.0 ], [ 19.0, 58.0, 13.0, 0.0, 0.0, 0.0 ], [ 13.0, 13.0, 64.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 19.8, -5.9, -2.8, 0.0, 0.0, -0.0 ], [ -5.9, 19.8, -2.8, 0.0, 0.0, -0.0 ], [ -2.8, -2.8, 16.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 60.7, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 60.7, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 51.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca4Mg8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.20826805, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2432.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24328", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24328" }, { "name": "ICSD", "value": "172203" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24328" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium formiate" ], "chemicalFormula": "RbHCO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6018230721766007, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 333.11384152614505, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6059177799739999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07949358162499998, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4247, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4H4C4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -119.706551, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24328.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24332", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24332" }, { "name": "ICSD", "value": "172530" }, { "name": "ICSD", "value": "172531" }, { "name": "ICSD", "value": "172532" }, { "name": "ICSD", "value": "172533" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24332" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "1,1-Diamino-2,2-dinitroethylene - alpha" ], "chemicalFormula": "H2C(NO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7233956763030873, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 570.7071338003502, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5892170908214283, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4429229664315866, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2824, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H16C8N16O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -353.60709402, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24332.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24333", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24333" }, { "name": "ICSD", "value": "415442" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24333" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(III) trichloride hexahydrate" ], "chemicalFormula": "UH12(ClO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.856103643986709, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 526.1433503892963, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.518573197305454, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02854755108919793, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5445000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1363636318181818, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "U2H24Cl6O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -225.48153803, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24333.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24335", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24335" }, { "name": "ICSD", "value": "172568" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24335" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aqua(hydrogentrioxoselenato) (trioxoselenato)yttrium hydrate" ], "chemicalFormula": "YH5(SeO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.291487434566193, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 766.5513813737339, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7869367345492186, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4593, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Y4H20Se8O32", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -368.41123301, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24335.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24336", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24336" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24336" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "MgH4(ClO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7849266279468705, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.09561727668036, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7027679242777778, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3195, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg1H4Cl2O2", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.85163079, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24336.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24337", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24337" }, { "name": "ICSD", "value": "172993" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24337" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium dichloride monohydrate" ], "chemicalFormula": "MgH2Cl2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.958134117658847, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 384.0730685900869, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8452600895850002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.370699999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg4H8Cl8O4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -103.54227507, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24337.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24338", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24338" }, { "name": "ICSD", "value": "173027" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24338" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentastrontium triarsenide hydride" ], "chemicalFormula": "Sr5As3H", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.386469713263737, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 502.63040459508244, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.06900238318, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6763999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr10As6H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.50950725, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24338.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24339", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24339" }, { "name": "ICSD", "value": "173029" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24339" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentabarium triantimonide hydride" ], "chemicalFormula": "Sm5Sb3H", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.969193532326069, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 465.95142505688284, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9419730742911112, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022678797500000236, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2777777777777777e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm10Sb6H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.36200294, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24339.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2434", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2434" }, { "name": "ICSD", "value": "652886" }, { "name": "ICSD", "value": "106110" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2434" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium thallium (1/1)" ], "chemicalFormula": "SrTl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.9498168826556395, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.76915405074062, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.42873382000000015, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.1e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr1Tl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -4.90813273, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2434.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24340", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24340" }, { "name": "ICSD", "value": "418259" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24340" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aquatripotassium trithiohydroxogermanate" ], "chemicalFormula": "K3GeH3S3O2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.204653083160789, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 483.7824718187986, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4403326842122912, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9783, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K6Ge2H6S6O4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -107.56470917, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24340.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24341", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24341" }, { "name": "ICSD", "value": "173446" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24341" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium beryllium hydride" ], "chemicalFormula": "CsBeH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1149160188097325, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 227.60329330025277, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20083062017199965, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2171000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Be2H6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.61715543, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24341.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24342", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24342" }, { "name": "ICSD", "value": "173447" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24342" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium beryllium hydride" ], "chemicalFormula": "LiBeH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.0115183420190874, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.61286806522469, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2110285416719993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1041677076666665, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3768000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4Be4H12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.65123193, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24342.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24345", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24345" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24345" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "ZnH12(SO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8479330692959117, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 299.79481434934365, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5608667895024073, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02421007719911561, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0235, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zn1H12S2O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -140.02010287, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24345.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24348", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24348" }, { "name": "ICSD", "value": "1967" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24348" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth hydrogen tetrakis(catena-phosphate(V))" ], "chemicalFormula": "BiP4HO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.61015576024819, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 483.76742489419905, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4384204181111633, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9882, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7777777777777776e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Bi2P8H2O24", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -246.86709912, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24348.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2435", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2435" }, { "name": "ICSD", "value": "623841" }, { "name": "ICSD", "value": "165442" }, { "name": "ICSD", "value": "623848" }, { "name": "ICSD", "value": "164400" }, { "name": "ICSD", "value": "623864" }, { "name": "ICSD", "value": "102488" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2435" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium cobalt (1/5)", "Cobalt holmium (5/1)" ], "chemicalFormula": "HoCo5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.268920752944487, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 82.3372597669968, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11076729083333348, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02693724919192153, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1844438499999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho1Co5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.79518583, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2435.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24354", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24354" }, { "name": "ICSD", "value": "2322" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24354" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ammonium trihydrogen bis(selenate(IV))" ], "chemicalFormula": "H7Se2NO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.643831544062439, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 690.8349385734093, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1379349757754689, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04836171087420027, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2222, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H28Se8N4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -324.86405906, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24354.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24355", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24355" }, { "name": "ICSD", "value": "2332" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24355" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium triamidoberyllate" ], "chemicalFormula": "KBe(H2N)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.3001833990237661, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1965.3557318574462, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6914122150668185, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8166, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K16Be16H96N48", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -891.67779499, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24355.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24356", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24356" }, { "name": "ICSD", "value": "2385" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24356" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ammonium trichlorocadmate" ], "chemicalFormula": "CdH4NCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7658745352402976, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 568.6876387802719, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.079328622682222, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5397, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cd4H16N4Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.20512591, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24356.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24357", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24357" }, { "name": "ICSD", "value": "2393" }, { "name": "ICSD", "value": "2614" }, { "name": "ICSD", "value": "2615" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24357" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Oxonium trifluoromethanesulfonate", "Trifluoromethylsulfonic acid hydrate" ], "chemicalFormula": "H3CSO4F3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8733639015983836, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 595.9842727495869, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7085714649785426, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13328974458333231, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.383800000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "H12C4S4O16F12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -256.42624703, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24357.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24359", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24359" }, { "name": "ICSD", "value": "2503" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24359" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium hydrogenarsenate trihydrate" ], "chemicalFormula": "CaAs(HO)7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2659494102867797, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1372.1427672615334, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7673936093181246, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015480825833333434, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1423, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -9.375e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca8As8H56O56", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -697.9671238, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24359.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2436", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2436" }, { "name": "ICSD", "value": "631712" }, { "name": "ICSD", "value": "103444" }, { "name": "ICSD", "value": "103445" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2436" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium zinc (1/5)" ], "chemicalFormula": "EuZn5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.229489945187769, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 110.02340331612844, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.24233780750000022, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1622648, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Eu1Zn5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.1264397, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2436.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24361", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24361" }, { "name": "ICSD", "value": "2632" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24361" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium bis(dihydrogenphosphate(V))" ], "chemicalFormula": "CaP2(HO2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.458447845420272, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 316.17775415714743, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3714781660446977, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006318051166666727, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.649699999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2P4H8O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -190.41217092, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24361.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24362", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24362" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24362" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "CuH6CN2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2091085198176237, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 473.90592285001554, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9564681149215379, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05794490558307075, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5795000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07692310384615385, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Cu4H24C4N8O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -295.2057981, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24362.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24363", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24363" }, { "name": "ICSD", "value": "2803" }, { "name": "ICSD", "value": "200317" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24363" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ammonium fluorotrioxophosphate hydrate", "Diammonium trioxofluorophosphate(V) hydrate" ], "chemicalFormula": "PH10N2O4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5045057174181977, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 671.3322655230901, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4206213382080688, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011972822361105528, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9132, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "P4H40N8O16F4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -390.52871327, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24363.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24364", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24364" }, { "name": "ICSD", "value": "2809" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24364" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium bis(dihydrogenarsenate(V))" ], "chemicalFormula": "CaAs2(HO2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0838034237377903, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 346.7195386769193, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8637094056319996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.040987888333333444, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7749, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2As4H8O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -172.1906646, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24364.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24366", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24366" }, { "name": "ICSD", "value": "409985" }, { "name": "ICSD", "value": "4309" }, { "name": "ICSD", "value": "162318" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24366" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium hexaaquazinc bis(sulfate(VI))", "Dipotassium hexaaquazinc sulfate", "Dipotassium hexaaquazinc(II) bis(sulfate)" ], "chemicalFormula": "K2ZnH12(SO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1767158071862416, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 677.1527083339521, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.744053685776291, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0008922191935463175, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8902, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K4Zn2H24S4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -325.21324562, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24366.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24367", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24367" }, { "name": "ICSD", "value": "14300" }, { "name": "ICSD", "value": "14301" }, { "name": "ICSD", "value": "9063" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24367" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium hydrogenarsenate heptahydrate", "Sodium hydrogenarsenate heptahydrate" ], "chemicalFormula": "Na2AsH15O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8665311163059732, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1110.318035816285, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5214330489844834, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01312010624999882, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1686000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.189655172413793e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na8As4H60O44", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -586.26796989, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24367.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24369", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24369" }, { "name": "ICSD", "value": "9171" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24369" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium silicate hexahydrate *" ], "chemicalFormula": "Na2Si(H4O3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7982937261293237, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 425.0486942987653, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.710670148945417, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01141917395833314, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6935, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Si2H24O18", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -252.16625548, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24369.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2437", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2437" }, { "name": "ICSD", "value": "77619" }, { "name": "ICSD", "value": "16676" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2437" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iridium fluoride" ], "chemicalFormula": "IrF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.039138242513456, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 102.95296862560882, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6105872808924997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0032535418749999323, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9611000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ir2F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.14111103, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2437.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24370", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24370" }, { "name": "ICSD", "value": "9894" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24370" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hydrazinium chlorate(VII)" ], "chemicalFormula": "H5N2ClO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8601707625374684, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 473.1340916817057, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6196575059266672, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.44985310299611747, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.449800000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H20N8Cl4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -230.90528162, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24370.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24375", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24375" }, { "name": "ICSD", "value": "14020" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24375" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ammonium tetrachlorothallate" ], "chemicalFormula": "TlH4NCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9234542697587256, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 413.7737614565728, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9830018834899995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4129, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tl2H8N2Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.24709979, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24375.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24376", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24376" }, { "name": "ICSD", "value": "806" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24376" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaamminecobalt(III) hexacyanochromate(III)" ], "chemicalFormula": "CrCoH18(CN2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.543553261708762, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 397.1996994236771, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31060543713736877, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07050326652579031, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8694, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07894737894736842, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Cr1Co1H18C6N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -237.64940008, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24376.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24381", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24381" }, { "name": "ICSD", "value": "15353" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24381" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hydrogenchloride dihydrate" ], "chemicalFormula": "H5ClO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4745034078482324, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 326.5505024972081, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2853840170450002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009646361562498207, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2183, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H20Cl4O8", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.80832903, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24381.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24383", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24383" }, { "name": "ICSD", "value": "156001" }, { "name": "ICSD", "value": "157494" }, { "name": "ICSD", "value": "16222" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24383" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium diamide", "Magnesium bis(dideuterioamide)", "Magnesium amide" ], "chemicalFormula": "Mg(H2N)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.3100540727428283, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1142.8124787389115, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7272738765878576, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0137, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/acd", "name": "Space Group" }, { "scalars": 142, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg16H64N32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -568.77445107, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24383.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24384", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24384" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24384" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "CaH8(ClO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5241541871807056, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 398.84881544872, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6672724503653327, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003959216999999349, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3176, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.333333333333333e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2H16Cl4O8", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.73266757, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24384.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24389", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24389" }, { "name": "ICSD", "value": "16132" }, { "name": "ICSD", "value": "172240" }, { "name": "ICSD", "value": "172241" }, { "name": "ICSD", "value": "172242" }, { "name": "ICSD", "value": "172243" }, { "name": "ICSD", "value": "172244" }, { "name": "ICSD", "value": "172245" }, { "name": "ICSD", "value": "172246" }, { "name": "ICSD", "value": "172247" }, { "name": "ICSD", "value": "172248" }, { "name": "ICSD", "value": "172249" }, { "name": "ICSD", "value": "172250" }, { "name": "ICSD", "value": "172251" }, { "name": "ICSD", "value": "172252" }, { "name": "ICSD", "value": "172253" }, { "name": "ICSD", "value": "172254" }, { "name": "ICSD", "value": "172255" }, { "name": "ICSD", "value": "172256" }, { "name": "ICSD", "value": "172257" }, { "name": "ICSD", "value": "172258" }, { "name": "ICSD", "value": "172259" }, { "name": "ICSD", "value": "172260" }, { "name": "ICSD", "value": "172261" }, { "name": "ICSD", "value": "172262" }, { "name": "ICSD", "value": "98804" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24389" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Brushite", "Calcium deuteriophosphate bis(dideuteriohydrate)", "Calcium hydrogenphosphate(V) dihydrate" ], "chemicalFormula": "CaPH5O6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2815895032785307, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 250.49080237444645, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1543502587457883, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01622901750000061, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3416, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2P2H10O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -154.01709145, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24389.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2439", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2439" }, { "name": "ICSD", "value": "54985" }, { "name": "ICSD", "value": "647156" }, { "name": "ICSD", "value": "647157" }, { "name": "ICSD", "value": "150648" }, { "name": "ICSD", "value": "601018" }, { "name": "ICSD", "value": "150939" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2439" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium nickel (1/5)", "Nickel zirconium (5/1)" ], "chemicalFormula": "ZrNi5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.519311311010076, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 74.98192691149275, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3211692533333341, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007159279166613075, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06401873333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Zr1Ni5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.3616261, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2439.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24390", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24390" }, { "name": "ICSD", "value": "10504" }, { "name": "ICSD", "value": "87196" }, { "name": "ICSD", "value": "918" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24390" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium hydrogenphosphate(V)", "Monetite", "Monetite low", "Calcium hydrogenphosphate(V) - LT" ], "chemicalFormula": "CaPHO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.819676272276504, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 320.50267284739715, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8389328041736053, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4321, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca4P4H4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -189.79639803, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24390.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24391", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24391" }, { "name": "ICSD", "value": "2153" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24391" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraaquamagnesium pentahydroxotrioxotriborate hydrate", "Kurnakovite" ], "chemicalFormula": "MgB3H15O13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8386485489211604, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 505.4806748546607, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8446069584546878, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016814036601562776, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0784, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg2B6H30O26", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -368.5694807, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24391.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24396", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24396" }, { "name": "ICSD", "value": "29384" }, { "name": "ICSD", "value": "16595" }, { "name": "ICSD", "value": "16111" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24396" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium sulfate heptahydrate", "Magnesium sulfate(VI) heptahydrate", "Epsomite" ], "chemicalFormula": "MgH14SO11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6604569335493515, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 985.9469201444009, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6453655775367604, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008710220925924439, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.1954, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -9.259259259259259e-10, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg4H56S4O44", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -565.61925812, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24396.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24397", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24397" }, { "name": "ICSD", "value": "16579" }, { "name": "ICSD", "value": "23911" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24397" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium sulfate(VI) tetrahydrate", "Starkeyite" ], "chemicalFormula": "MgH8SO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9646597614919021, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 650.5663430202608, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7671111898901388, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018585760972228194, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2584, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg4H32S4O32", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -386.59924652, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24397.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24398", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24398" }, { "name": "ICSD", "value": "2643" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24398" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium phosphate(V) dihydrate", "Metavariscite" ], "chemicalFormula": "AlP(H2O3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4509264935877813, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 428.1445174090845, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2391772920896025, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025480899166667292, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.408099999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Al4P4H16O24", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -297.52671938, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24398.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24399", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24399" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24399" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "MgH10SO9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7770157830649513, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 393.30033646431747, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.695737168881548, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03355071666666909, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9785, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg2H20S2O18", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -222.330004, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24399.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24402", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24402" }, { "name": "ICSD", "value": "12127" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24402" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium aluminium silicate hydroxide", "Vuagnatite" ], "chemicalFormula": "CaAlSiHO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.320305382078827, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 352.3819188167347, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.118525105541111, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004954394999999501, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.242800000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ca4Al4Si4H4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -254.57886222, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24402.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24405", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24405" }, { "name": "ICSD", "value": "20096" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24405" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium tetracadmium pentagermanium 14-oxide hydroxide" ], "chemicalFormula": "LiCd4Ge5HO15", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.075349575289717, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 694.1287464090307, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9286968848988457, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8714, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li2Cd8Ge10H2O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -291.12883899, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24405.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24407", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24407" }, { "name": "ICSD", "value": "1382" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24407" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium bis(dihydrogenphosphate(III)) hydrate" ], "chemicalFormula": "CdP2H6O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.77325156661219, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 350.1628540623045, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7090496066662801, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01295031536458957, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8402, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cd2P4H12O14", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -176.28118816, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24407.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24409", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24409" }, { "name": "ICSD", "value": "22083" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24409" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Phosphonium iodide" ], "chemicalFormula": "PH4I", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7952307264961953, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 192.36898111220344, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19029768042920617, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6789, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 23.0, 10.0, 10.0, 0.0, 0.0, 0.0 ], [ 10.0, 22.0, 8.0, 0.0, 0.0, 0.0 ], [ 10.0, 8.0, 22.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 59.1, -19.3, -19.3, 0.0, 0.0, 0.0 ], [ -19.3, 58.7, -12.4, 0.0, 0.0, 0.0 ], [ -19.3, -12.4, 58.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 153.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 121.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 121.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "P2H8I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.0499468, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24409.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2441", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2441" }, { "name": "ICSD", "value": "620208" }, { "name": "ICSD", "value": "77869" }, { "name": "ICSD", "value": "181134" }, { "name": "ICSD", "value": "158864" }, { "name": "ICSD", "value": "158865" }, { "name": "ICSD", "value": "620219" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2441" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium phosphide (3/2) - tetragonal", "Tricadmium phosphide", "Cadmium phosphide (3/2)", "Cadmium phosphide" ], "chemicalFormula": "Cd3P2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.387745816132221, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 984.2406367760352, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.05604887798809557, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02154830774999983, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0018000000000002458, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/nmc", "name": "Space Group" }, { "scalars": 137, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cd24P16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.66930867, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2441.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24411", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24411" }, { "name": "ICSD", "value": "152890" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24411" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium lithium aluminium hydride" ], "chemicalFormula": "K2LiAlH6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6424452933396294, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.93707246164564, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35390097967199985, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009100706999999986, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4373, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Li2Al2H12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.66413051, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24411.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24412", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24412" }, { "name": "ICSD", "value": "152891" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24412" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium sodium aluminium hydride" ], "chemicalFormula": "K2NaAlH6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6609534231203844, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 268.36410697101843, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32981654667200005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3449, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Na2Al2H12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.99042716, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24412.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24413", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24413" }, { "name": "ICSD", "value": "152893" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24413" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium disodium aluminium hydride" ], "chemicalFormula": "Na2LiAlH6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4291724756719324, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.72795869304684, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3082216826719996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8483, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Li2Al2H12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.60637119, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24413.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24416", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24416" }, { "name": "ICSD", "value": "108535" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24416" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese hydride (1/1)" ], "chemicalFormula": "MnH", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.211246053686722, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 29.91363882969684, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16683911500034565, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16683911500034565, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.18264085, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn2H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.13081716, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24416.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24417", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24417" }, { "name": "ICSD", "value": "108537" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24417" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Molybdenum hydride (1/1)" ], "chemicalFormula": "MoH", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.431615248663194, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 38.186236665933386, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4083017381899996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4083017381899996, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -9.17e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mo2H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.57088251, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24417.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24419", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24419" }, { "name": "ICSD", "value": "23978" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24419" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium strontium hydride" ], "chemicalFormula": "SrLiH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6317953779995464, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 99.30374475470802, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11745139717199962, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4579250560000001, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8195000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr1Li1H3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.89927932, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24419.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2442", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2442" }, { "name": "ICSD", "value": "611809" }, { "name": "ICSD", "value": "611819" }, { "name": "ICSD", "value": "58445" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2442" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold erbium (1/1)" ], "chemicalFormula": "ErAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.23310521670274, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 45.704369718490774, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8793630850000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01652636749999914, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Au1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.60260655, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2442.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24420", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24420" }, { "name": "ICSD", "value": "24584" }, { "name": "ICSD", "value": "24585" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24420" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dideuterium selenide", "Hydrogen selenide" ], "chemicalFormula": "H2Se", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.563621748839764, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 29.46422990389397, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6969084413887501, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6969084413887501, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.783333333333333e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "H2Se1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.87824741, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24420.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24421", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24421" }, { "name": "ICSD", "value": "24665" }, { "name": "ICSD", "value": "30452" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24421" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium bis(chlorate(V)) hydrate", "Barium chlorate hydrate" ], "chemicalFormula": "BaH2Cl2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.073992320365261, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 348.14649970342685, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3803891935424992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013524288958334019, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.1664, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2H4Cl4O14", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.22261786, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24421.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24422", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24422" }, { "name": "ICSD", "value": "25542" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24422" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium hydride bromide" ], "chemicalFormula": "CaHBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2520744502452907, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.55713714014207, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3912568428733334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1139, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3333333333333334e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2H2Br2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.08244416, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24422.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24423", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24423" }, { "name": "ICSD", "value": "25543" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24423" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium hydride bromide" ], "chemicalFormula": "SrHBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.160339734873694, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 134.53413117000312, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4448381812066664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8289, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1833333333333334e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2H2Br2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.77444551, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24423.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24424", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24424" }, { "name": "ICSD", "value": "25544" }, { "name": "ICSD", "value": "37202" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24424" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium hydride bromide" ], "chemicalFormula": "BaHBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.617232175871643, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 156.97467233359163, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.476477672873333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2114, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2H2Br2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.44996472, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24424.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24426", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24426" }, { "name": "ICSD", "value": "1712" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24426" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury selenate(VI) hydrate" ], "chemicalFormula": "HgH2SeO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.1929221323091905, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 462.4673502368665, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1280727599537497, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4815, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Hg4H8Se4O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.36603047, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24426.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24428", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24428" }, { "name": "ICSD", "value": "25619" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24428" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Potassium amide - alpha" ], "chemicalFormula": "KH2N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6548366169646989, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 110.62163558799597, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5190016436549998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0569, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 20.0, 7.0, 9.0, 0.0, 2.0, 0.0 ], [ 7.0, 32.0, 10.0, 0.0, -0.0, 0.0 ], [ 9.0, 10.0, 36.0, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.0, 0.0, -0.0 ], [ 2.0, -0.0, -0.0, 0.0, 5.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 7.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 63.1, -9.2, -14.5, 0.0, -31.1, 0.0 ], [ -9.2, 35.1, -6.9, 0.0, 7.1, 0.0 ], [ -14.5, -6.9, 33.7, 0.0, 9.3, 0.0 ], [ 0.0, 0.0, 0.0, 86.6, 0.0, 2.5 ], [ -31.1, 7.1, 9.3, 0.0, 227.4, 0.0 ], [ 0.0, 0.0, 0.0, 2.5, 0.0, 152.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.06, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K2H4N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.21368733, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24428.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24429", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24429" }, { "name": "ICSD", "value": "26063" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24429" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaamminechromium pentabromocuprate" ], "chemicalFormula": "CrCuH18Br5N6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.552737196489083, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 3212.111965214093, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6665868857480636, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011677441548278544, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0298, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12902997137096775, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3c", "name": "Space Group" }, { "scalars": 228, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Cr8Cu8H144Br40N48", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -1188.61382399, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24429.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2443", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2443" }, { "name": "ICSD", "value": "629835" }, { "name": "ICSD", "value": "103195" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2443" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium mercury (1/1)" ], "chemicalFormula": "DyHg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.626901229300442, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 51.85604185803911, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.47912732999999985, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00044235, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1Hg1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.86111579, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2443.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24430", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24430" }, { "name": "ICSD", "value": "26068" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24430" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaamminecobalt(III) pentachlorocadmate" ], "chemicalFormula": "CdCoH18N6Cl5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.048423693951515, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2923.450598840457, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8322586183706457, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3104838709677417e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3c", "name": "Space Group" }, { "scalars": 228, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Cd8Co8H144N48Cl40", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -1168.99030207, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24430.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24431", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24431" }, { "name": "ICSD", "value": "27154" }, { "name": "ICSD", "value": "75244" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24431" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octasilicon octahydride dodecaoxide", "Octahydridosilasequioxane" ], "chemicalFormula": "Si2H2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7587830656547576, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 401.0146825102772, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1293919108557153, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020230147321425918, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.3669, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Si8H8O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -179.74265374, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24431.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24433", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24433" }, { "name": "ICSD", "value": "20862" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24433" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium hydrogenselenate(IV)" ], "chemicalFormula": "KHSeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.998061464320338, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 185.06425451017884, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.598225266827292, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015188212499999132, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2347, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2H2Se2O6", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.23438602, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24433.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24436", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24436" }, { "name": "ICSD", "value": "21068" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24436" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentacalcium bis(hydrogenarsenate(V)) bis(arsenate(V)) tetrahydrate", "Sainfeldite" ], "chemicalFormula": "Ca5As4(HO2)10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8660538410152196, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 961.9401214309008, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.158217426441026, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8236, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca10As8H20O40", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -459.71677478, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24436.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24438", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24438" }, { "name": "ICSD", "value": "162313" }, { "name": "ICSD", "value": "26772" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24438" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium dipotassium bis(sulfate(VI)) hexahydrate", "Dipotassium hexaaquamagnesium bis(sulfate(VI))", "Picromerite" ], "chemicalFormula": "K2MgH12(SO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9683119382406853, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 679.495660473089, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.84631622545371, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001151630403224857, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.196, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K4Mg2H24S4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -332.19637811, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24438.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2444", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2444" }, { "name": "ICSD", "value": "657338" }, { "name": "ICSD", "value": "103948" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2444" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gallium rhodium (1/1)" ], "chemicalFormula": "GaRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.175384640341248, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 28.17154862012519, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6935927175000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 273.0, 134.0, 134.0, 0.0, -1.0, -1.0 ], [ 134.0, 273.0, 134.0, 1.0, -0.0, -1.0 ], [ 134.0, 134.0, 273.0, 1.0, -1.0, -0.0 ], [ 0.0, 1.0, 1.0, 60.0, -0.0, -0.0 ], [ -1.0, -0.0, -1.0, -0.0, 60.0, 0.0 ], [ -1.0, -1.0, -0.0, -0.0, 0.0, 60.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.4, -1.8, -1.8, 0.0, 0.0, 0.0 ], [ -1.8, 5.4, -1.8, -0.0, -0.0, 0.0 ], [ -1.8, -1.8, 5.4, -0.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 16.8, 0.1, 0.1 ], [ 0.0, -0.0, 0.0, 0.1, 16.8, -0.1 ], [ 0.0, 0.0, -0.0, 0.1, -0.1, 16.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ga1Rh1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.76726633, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2444.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24440", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24440" }, { "name": "ICSD", "value": "100336" }, { "name": "ICSD", "value": "30529" }, { "name": "ICSD", "value": "30530" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24440" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium tetrathioantimonate nonakis(dideuteriohydrate)", "Trisodium tetrathioantimonate nonahydrate", "Trisodium tetrathioantimonate nonakis(dideuteriohydrate)" ], "chemicalFormula": "Na3SbH18S4O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.842511709872073, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1734.4363550797875, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3186046580045716, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004591268857143227, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2043, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na12Sb4H72S16O36", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -657.94445053, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24440.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24445", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24445" }, { "name": "ICSD", "value": "31301" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24445" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dineodymium tris(sulfate(VI)) octahydrate" ], "chemicalFormula": "Nd2H16S3O20", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.797344711928554, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 855.7447727775073, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9543067978074995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0024814920731630608, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4556, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2073170731707316e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd4H32S6O40", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -473.10780205, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24445.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24446", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24446" }, { "name": "ICSD", "value": "31858" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24446" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium duo-disulfate dihydrate" ], "chemicalFormula": "LiH2SO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.105363185102187, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 662.6464649412661, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8798567936003128, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04458736992187795, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.1899, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li8H16S8O32", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -350.5964277, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24446.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24447", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24447" }, { "name": "ICSD", "value": "32718" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24447" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaamminecobalt(III) hexachloroferrate(III)" ], "chemicalFormula": "FeCoH18(NCl)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9265273820532745, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1481.420368592277, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8199143481718743, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8114, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1562499953125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Fe4Co4H72N24Cl24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -621.44623099, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24447.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24452", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24452" }, { "name": "ICSD", "value": "36285" }, { "name": "ICSD", "value": "280575" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24452" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium bis(dihydrogenphosphate(III)) hydrate", "Calcium tetrahydrogen phosphate(III) hydrate" ], "chemicalFormula": "CaP2H6O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9868997696936903, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 367.842490698446, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.01216763854128, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00101444978273868, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.4004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2P4H12O14", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -188.14966118, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24452.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24456", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24456" }, { "name": "ICSD", "value": "41104" }, { "name": "ICSD", "value": "41105" }, { "name": "ICSD", "value": "41106" }, { "name": "ICSD", "value": "38403" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24456" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium nitrate(III) hydrate", "Strontium dinitrate(III) hydrate" ], "chemicalFormula": "SrH2N2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5316686677639852, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 518.550226907434, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5395394323250002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05004773600959744, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2801, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4H8N8O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -242.51983354, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24456.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24460", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24460" }, { "name": "ICSD", "value": "39276" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24460" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium bis(hydrogensulfate(VI)) - sulfuric acid (1/2)" ], "chemicalFormula": "MgH6(SO4)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1289905859493965, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 646.7520234505009, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.897990666591481, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.9617, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.259259259259259e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg2H12S8O32", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -307.73448769, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24460.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24461", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24461" }, { "name": "ICSD", "value": "39306" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24461" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nitrosotetraamminechloroosmium(III) dichloride" ], "chemicalFormula": "H12OsN5Cl3O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.600439003517501, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 252.05099573217183, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.785986370516818, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021287145013087816, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3888000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4mm", "name": "Space Group" }, { "scalars": 107, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "H12Os1N5Cl3O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -115.14311608, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24461.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24463", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24463" }, { "name": "ICSD", "value": "33866" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24463" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Fluorosulfuric acid hydrate" ], "chemicalFormula": "H3SO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.899327193302388, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 412.95558889370477, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7550001492902767, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4855, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H12S4O16F4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -189.32852669, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24463.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24464", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24464" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24464" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "MgH4S2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9239986426695268, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 816.3275854452589, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7675821014909383, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20628714800781012, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2343, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg4H16S8O36", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -351.44733458, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24464.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24465", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24465" }, { "name": "ICSD", "value": "39444" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24465" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium dihydrogentriphosphate(V) - II" ], "chemicalFormula": "GaP3(HO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.846679346914364, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 757.5154245484645, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3830760955641077, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9811, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ga4P12H8O40", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -424.74977524, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24465.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24468", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24468" }, { "name": "ICSD", "value": "34258" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24468" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diammonium sulfate(VI) - ferroelectric, LT" ], "chemicalFormula": "H8S(NO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6306187224927648, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 538.2565842904617, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2231908950188342, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.072699999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "H32S4N8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -322.27228521, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24468.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24469", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24469" }, { "name": "ICSD", "value": "34855" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24469" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium phyllo-tetraalumodisilicate dihydroxide", "Margarite 2M1" ], "chemicalFormula": "CaAl4Si2(HO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.973214497063463, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 444.77097457130117, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1496290339161908, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00842127613095478, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5346, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ca2Al8Si4H4O24", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -302.5239163, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24469.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2447", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2447" }, { "name": "ICSD", "value": "654065" }, { "name": "ICSD", "value": "16140" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2447" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraphosphorus pentaselenide" ], "chemicalFormula": "P4Se5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0996715031289583, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1111.4898007282538, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.05355061837218974, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017258083489582354, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8240999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "P16Se20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -158.2007134, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2447.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24473", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24473" }, { "name": "ICSD", "value": "85445" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24473" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ammonium beryllium phosphate" ], "chemicalFormula": "BePH4NO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.129959036072443, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 380.5186549203215, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9212150818141125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.082699999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Be4P4H16N4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -272.4500702, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24473.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24478", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24478" }, { "name": "ICSD", "value": "31290" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24478" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium(IV) bis(sulfate(VI)) tetrahydrate - beta" ], "chemicalFormula": "PuH8(SO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5795350845987315, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 942.9863303874934, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8776310648460868, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004277051847829227, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011599999999999833, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1739191663043478, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Pu4H32S8O48", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -564.65148413, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24478.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24479", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24479" }, { "name": "ICSD", "value": "33760" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24479" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium bromate(V) hydrate" ], "chemicalFormula": "SrH2Br2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5792737878772662, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 335.366720627277, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.207418698415833, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01485963395833334, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0296, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2H4Br4O14", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -111.08629893, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24479.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24488", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24488" }, { "name": "ICSD", "value": "61213" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24488" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium dizinc hydroxide bis(sulfate(VI)) hydrate" ], "chemicalFormula": "NaZn2H3(SO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1029696041515136, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 373.4850187197267, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7740587186865624, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07055133871093755, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3334, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na2Zn4H6S4O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.51214636, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24488.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2449", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2449" }, { "name": "ICSD", "value": "645275" }, { "name": "ICSD", "value": "105214" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2449" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium rhodium (1/3)" ], "chemicalFormula": "NbRh3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.15089761771805, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 59.807779307778354, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5121221599999988, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 394.0, 176.0, 176.0, 0.0, 0.0, 0.0 ], [ 176.0, 394.0, 176.0, 0.0, 0.0, 0.0 ], [ 176.0, 176.0, 394.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 178.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 178.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 178.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.5, -1.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, 3.5, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, -1.1, 3.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 249.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 249.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 249.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 150.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb1Rh3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.21226477, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2449.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2450", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2450" }, { "name": "ICSD", "value": "165193" }, { "name": "ICSD", "value": "55210" }, { "name": "ICSD", "value": "55211" }, { "name": "ICSD", "value": "55212" }, { "name": "ICSD", "value": "55213" }, { "name": "ICSD", "value": "55214" }, { "name": "ICSD", "value": "55215" }, { "name": "ICSD", "value": "55216" }, { "name": "ICSD", "value": "55217" }, { "name": "ICSD", "value": "55218" }, { "name": "ICSD", "value": "55219" }, { "name": "ICSD", "value": "55220" }, { "name": "ICSD", "value": "619608" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2450" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium stannide (1/1)", "Calcium tin (1/1)" ], "chemicalFormula": "CaSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.293452565750695, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.82593094941794, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6501756825, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 70.0, 18.0, 24.0, 0.0, 0.0, 0.0 ], [ 18.0, 75.0, 20.0, 0.0, 0.0, 0.0 ], [ 24.0, 20.0, 72.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 33.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 16.7, -2.8, -4.7, 0.0, 0.0, 0.0 ], [ -2.8, 14.9, -3.3, 0.0, 0.0, 0.0 ], [ -4.7, -3.3, 16.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 56.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 30.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 81.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.64, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca2Sn2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.61723381, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2450.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24500", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24500" }, { "name": "ICSD", "value": "63662" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24500" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc selenate hexahydrate" ], "chemicalFormula": "ZnH12SeO10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.27616189553748, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 923.4690939040246, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3833873841472393, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009166674479166304, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9156, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.947916666666666e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_12_12", "name": "Space Group" }, { "scalars": 92, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "422", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zn4H48Se4O40", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -476.6887331, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24500.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24502", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24502" }, { "name": "ICSD", "value": "63418" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24502" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc hydrogensulfate" ], "chemicalFormula": "ZnH2(SO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7944701747803875, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 308.4613417443503, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8355089719511535, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6505, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zn2H4S4O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.8159958, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24502.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24504", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24504" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24504" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "H2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.12045535661211466, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.579881114706936, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 4.440892098500626e-16, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 4.440892098500626e-16, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 9.3623, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "scalars": "H4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.56839685, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24504.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24505", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24505" }, { "name": "ICSD", "value": "63247" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24505" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium dialuminium hexaaqua bis(phosphate) dihydroxide dihydrate", "Gordonite" ], "chemicalFormula": "MgAl2P2(HO)18", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1784362631417467, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 340.23385301313715, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9758600763134264, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019833176219511195, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0097000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Mg1Al2P2H18O18", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -235.42375697, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24505.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24507", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24507" }, { "name": "ICSD", "value": "59290" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24507" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexasodium trizinc tetrakis(phosphate(V)) trihydrate" ], "chemicalFormula": "Na6Zn3P4H6O19", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8931391569445584, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1763.419917909839, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2419774117855518, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0085664348026393, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9779999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0835526315789473e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na24Zn12P16H24O76", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -873.51759908, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24507.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24508", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24508" }, { "name": "ICSD", "value": "50233" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24508" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Amminezirconium fluoride" ], "chemicalFormula": "ZrH3NF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2638063304973004, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 374.9624391338924, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5327874045000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7782, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zr4H12N4F16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -218.79159591, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24508.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24509", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24509" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24509" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "CdH4(BrO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4770843571658823, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 772.2172731916667, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.911727399132, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9715, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cd4H16Br8O32", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -258.69257061, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24509.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2451", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2451" }, { "name": "ICSD", "value": "173990" }, { "name": "ICSD", "value": "58217" }, { "name": "ICSD", "value": "58218" }, { "name": "ICSD", "value": "58219" }, { "name": "ICSD", "value": "609644" }, { "name": "ICSD", "value": "609658" }, { "name": "ICSD", "value": "150556" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2451" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium aluminium (1/3)", "Aluminum yttrium (3/1)", "Yttrium aluminide (1/3)", "Aluminum yttrium (3/1) - HT" ], "chemicalFormula": "YAl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5999668449484874, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 235.03825564947553, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4348842150000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0017520212499997356, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 117.0, 37.0, 49.0, -3.0, -0.0, 0.0 ], [ 37.0, 117.0, 49.0, 3.0, 0.0, 0.0 ], [ 49.0, 49.0, 155.0, -0.0, -0.0, 0.0 ], [ -3.0, 3.0, -0.0, 68.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 68.0, -3.0 ], [ 0.0, 0.0, 0.0, 0.0, -3.0, 40.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.4, -2.3, -2.6, 0.6, -0.0, -0.0 ], [ -2.3, 10.4, -2.6, -0.6, -0.0, -0.0 ], [ -2.6, -2.6, 8.1, 0.0, 0.0, 0.0 ], [ 0.6, -0.6, 0.0, 14.9, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 14.9, 1.1 ], [ -0.0, -0.0, 0.0, -0.0, 1.1, 25.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y3Al9", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.35528639, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2451.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24510", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24510" }, { "name": "ICSD", "value": "60907" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24510" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium bis(iodate(V)) hydrate" ], "chemicalFormula": "BaH2I2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.417474124079164, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 379.77235872790635, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5032988679991668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014494046874999, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6479, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2H4I4O14", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.2332831, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24510.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24513", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24513" }, { "name": "ICSD", "value": "180316" }, { "name": "ICSD", "value": "41548" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24513" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium trihydride - HP, hexagonal", "Yttrium hydride" ], "chemicalFormula": "YH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.397018547143983, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.43468324864784, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5244876764649993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1854463162500002, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0002054625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Y2H6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.57079142, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24513.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24515", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24515" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24515" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "RbAl(H2N)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.548727717064648, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 378.5700623489461, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04466500082285713, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7236570189285709, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857142642857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/n", "name": "Space Group" }, { "scalars": 85, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb2Al2H16N8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -123.6316631, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24515.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24517", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24517" }, { "name": "ICSD", "value": "93379" }, { "name": "ICSD", "value": "65196" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24517" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium calcium deuteride", "Dirubidium calcium hydride" ], "chemicalFormula": "Rb2CaH4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3627843390525562, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 151.13152062098277, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.40557211206857147, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008987217500000089, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3032, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Ca1H4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.72737708, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24517.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2452", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2452" }, { "name": "ICSD", "value": "82688" }, { "name": "ICSD", "value": "77377" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2452" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Phosphorus oxide", "Phosphorus(V) oxide" ], "chemicalFormula": "P2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5081220611299706, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 187.95289940444763, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4579117746343533, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.347200000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fdd2", "name": "Space Group" }, { "scalars": 43, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "P4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.36386976, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2452.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24522", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24522" }, { "name": "ICSD", "value": "68184" }, { "name": "ICSD", "value": "166101" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24522" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper sulfate(VI) hydrate" ], "chemicalFormula": "CuH2SO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1869886962627647, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 185.09721505125475, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5649694769502769, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.375, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.555555555555555e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cu2H4S2O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.58723819, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24522.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24523", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24523" }, { "name": "ICSD", "value": "68908" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24523" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium aluminium bis(selenate) dodecahydrate" ], "chemicalFormula": "CsAlH24(SeO10)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1575130648549234, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2037.9997500849943, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.510479120605573, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2024, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9166666666666666e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Cs4Al4H96Se8O80", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -986.01618612, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24523.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24528", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24528" }, { "name": "ICSD", "value": "69067" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24528" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bis(thiourea)chromium(II) isothiocyanate" ], "chemicalFormula": "CrH8C4(S2N3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.70049835696031, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 312.8735871591266, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.41626979497782635, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05514107171656857, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1524999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17391304782608696, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Cr1H8C4S4N6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -143.60505543, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24528.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24534", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24534" }, { "name": "ICSD", "value": "69598" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24534" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium selenate dihydrate" ], "chemicalFormula": "CaH4SeO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6523833207894962, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 274.295108178961, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7533999517144796, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8552, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2H8Se2O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -129.7747462, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24534.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24538", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24538" }, { "name": "ICSD", "value": "67827" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24538" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium ruthenium(II) sulfate hexahydrate" ], "chemicalFormula": "K2H12Ru(SO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.366190778716598, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 672.9812216987658, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6413925264214517, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.047659272701611854, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0820999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K4H24Ru2S4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -334.83763351, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24538.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2454", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2454" }, { "name": "ICSD", "value": "155674" }, { "name": "ICSD", "value": "657043" }, { "name": "ICSD", "value": "633956" }, { "name": "ICSD", "value": "107646" }, { "name": "ICSD", "value": "103663" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2454" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron titanium (2/1)", "Titanium iron (1/2)" ], "chemicalFormula": "TiFe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.8840901297935835, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 153.94952920289057, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.28543016222222306, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9058881416666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 259.0, 94.0, 79.0, 0.0, 0.0, 0.0 ], [ 94.0, 259.0, 79.0, 0.0, 0.0, 0.0 ], [ 79.0, 79.0, 300.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 65.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 65.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 82.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.6, -1.4, -0.8, 0.0, 0.0, -0.0 ], [ -1.4, 4.6, -0.8, 0.0, 0.0, -0.0 ], [ -0.8, -0.8, 3.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.3, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 15.3, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 12.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 147.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 147.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 147.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti4Fe8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.70594916, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2454.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24546", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24546" }, { "name": "ICSD", "value": "66966" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24546" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium bis(hydrogenselenate(VI))" ], "chemicalFormula": "MgH2(SeO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0377323029263192, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 341.36000916275964, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.514402174186731, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2742, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg2H4Se4O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.21039759, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24546.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24547", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24547" }, { "name": "ICSD", "value": "66967" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24547" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc bis(hydrogenselenate(VI))" ], "chemicalFormula": "ZnH2(SeO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.470598755647946, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 338.1174238217075, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2646477745713451, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7238, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zn2H4Se4O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.07392817, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24547.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2455", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2455" }, { "name": "ICSD", "value": "42610" }, { "name": "ICSD", "value": "995" }, { "name": "ICSD", "value": "611138" }, { "name": "ICSD", "value": "611135" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2455" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Omeiite", "Osmium(VI) arsenide", "Osmium arsenide (1/2)" ], "chemicalFormula": "As2Os", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.788086947741702, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 104.69043998708747, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22077006333333316, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6546000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8833333333333334e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 319.0, 109.0, 106.0, 0.0, 0.0, 0.0 ], [ 109.0, 412.0, 45.0, 0.0, 0.0, 0.0 ], [ 106.0, 45.0, 269.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 79.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 143.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 149.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.9, -0.9, -1.4, 0.0, 0.0, 0.0 ], [ -0.9, 2.7, -0.1, 0.0, 0.0, 0.0 ], [ -1.4, -0.1, 4.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 166.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 163.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 169.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.47, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "As4Os2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.39175101, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2455.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24554", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24554" }, { "name": "ICSD", "value": "71474" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24554" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Guanidinium hexafluoroaluminate" ], "chemicalFormula": "AlH18C3(N3F2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5292928920880853, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2790.1898413564977, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1610297153032418, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3705, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7945945945945947e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Al8H144C24N72F48", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -1702.34661885, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24554.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24559", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24559" }, { "name": "ICSD", "value": "71867" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24559" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium copper tetrachloride dihydrate" ], "chemicalFormula": "Rb2CuH4(Cl2O)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7883455139591717, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 491.10148819143564, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5190131261553848, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03512764942307811, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7801, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07692242307692308, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb4Cu2H8Cl8O4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.43506984, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24559.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24560", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24560" }, { "name": "ICSD", "value": "89242" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24560" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium hydroxotrioxodiborate hydrate" ], "chemicalFormula": "LiB2H3O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8121487170790407, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 817.9870639426177, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2260261839039384, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011934282348485148, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8897, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnna", "name": "Space Group" }, { "scalars": 52, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li8B16H24O40", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -565.10077094, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24560.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24563", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24563" }, { "name": "ICSD", "value": "74528" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24563" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Digallium tris(hydrogenphosphate(III))" ], "chemicalFormula": "Ga2P3(HO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0387314405838826, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 414.6366621744064, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0801001156703363, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025120219264703536, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.1674, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ga4P6H6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -210.91451293, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24563.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24565", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24565" }, { "name": "ICSD", "value": "74721" }, { "name": "ICSD", "value": "74722" }, { "name": "ICSD", "value": "74723" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24565" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium deuteriooxide chloride", "Barium hydroxide chloride" ], "chemicalFormula": "BaHClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.024459472313315, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 313.2338809235497, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4443409645324996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.1255999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4H4Cl4O4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.72394926, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24565.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24566", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24566" }, { "name": "ICSD", "value": "74813" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24566" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium bis(iodate(V)) tetrahydrate" ], "chemicalFormula": "MgH8(IO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1182294501431334, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 475.195996071031, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.389805267212381, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012197348333333302, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1474, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg2H16I4O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -204.13579321, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24566.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2457", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2457" }, { "name": "ICSD", "value": "160227" }, { "name": "ICSD", "value": "28172" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2457" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium oxide - B" ], "chemicalFormula": "Tb2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.506278950344203, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 214.2557308082829, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.9629263474166665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04026559024999976, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9406999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb6O9", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -125.30286666, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2457.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24570", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24570" }, { "name": "ICSD", "value": "181191" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24570" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Triberyllium diarsenate dihydrate" ], "chemicalFormula": "Be3As2(H2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.867384631289086, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 394.8454315608884, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0559464727357892, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9653, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Be6As4H8O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -229.71849811, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24570.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24574", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24574" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24574" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "NdH5(SeO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5687366770256372, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 809.9912727109322, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7779597226742183, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4543, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.8125e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd4H20Se8O32", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -361.03080767, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24574.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24578", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24578" }, { "name": "ICSD", "value": "82089" }, { "name": "ICSD", "value": "79090" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24578" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium bis(hydrogenselenate(IV)) tetrahydrate" ], "chemicalFormula": "MgH10(SeO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.335251870188741, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 501.02107826060296, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5227393163429341, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0018763356521738217, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7347, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.782608695652173e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg2H20Se4O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -236.65068787, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24578.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2458", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2458" }, { "name": "ICSD", "value": "647500" }, { "name": "ICSD", "value": "28846" }, { "name": "ICSD", "value": "647495" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2458" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium(IV) oxide", "Terbium oxide (1/2)" ], "chemicalFormula": "TbO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.740045474877081, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 40.960609735807395, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2092858263888893, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12670745499999825, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333332666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.72097168, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2458.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24585", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24585" }, { "name": "ICSD", "value": "79351" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24585" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium zinc phosphate(V) hydrate" ], "chemicalFormula": "LiZnPH2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7546447314003406, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 446.8942278040948, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1884418391585228, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021657581874999998, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.024900000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li4Zn4P4H8O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -232.46514336, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24585.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24589", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24589" }, { "name": "ICSD", "value": "78734" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24589" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hydroxodipotassium bromide" ], "chemicalFormula": "K2HBrO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4145846052310693, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 240.84767965155356, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6791353269739997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5292, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4H2Br2O2", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.39089831, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24589.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2459", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2459" }, { "name": "ICSD", "value": "640706" }, { "name": "ICSD", "value": "640707" }, { "name": "ICSD", "value": "59570" }, { "name": "ICSD", "value": "640702" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2459" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium ytterbium (1/1)" ], "chemicalFormula": "YbIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.503934159476875, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.20920902692202, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.515313725, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.95e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb1In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.28083394, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2459.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24591", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24591" }, { "name": "ICSD", "value": "78916" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24591" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zink selenate(IV) hydrate" ], "chemicalFormula": "ZnH2SeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6118883789907086, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 386.88714564775626, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4466056032292185, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020624165156251095, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.339899999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zn4H8Se4O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -158.98774702, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24591.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24595", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24595" }, { "name": "ICSD", "value": "74548" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24595" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium pentaborate chloride hydrate", "Hilgardite 1A" ], "chemicalFormula": "Ca2B5H2ClO10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5867376992481255, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.91582327004767, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8007965583166667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0182, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ca2B5H2Cl1O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -143.47166784, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24595.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-246", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-246" }, { "name": "ICSD", "value": "67148" }, { "name": "ICSD", "value": "28783" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-246" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium(III) fluoride" ], "chemicalFormula": "TiF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8243468446341033, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.30481343938355, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.691374133809167, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2500000375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 259.0, 26.0, 26.0, 0.0, 0.0, 0.0 ], [ 26.0, 259.0, 26.0, 0.0, 0.0, 0.0 ], [ 26.0, 26.0, 259.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 21.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 21.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.9, -0.4, -0.4, 0.0, 0.0, 0.0 ], [ -0.4, 3.9, -0.4, 0.0, 0.0, 0.0 ], [ -0.4, -0.4, 3.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 48.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 48.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 48.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 104.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 104.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 104.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 4.55, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.85057088, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-246.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2460", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2460" }, { "name": "ICSD", "value": "419435" }, { "name": "ICSD", "value": "160230" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2460" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium oxide - B", "Erbium(III) oxide" ], "chemicalFormula": "Er2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.372352654040904, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 203.3159852577122, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.024326896083333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.048358863416668285, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1066, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er6O9", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -125.88198011, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2460.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24601", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24601" }, { "name": "ICSD", "value": "61331" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24601" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trialuminium disilicate trihydroxide", "Piezotite" ], "chemicalFormula": "Al3Si2H3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1149972808743596, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 319.9895259616162, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8680577140755554, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024142438888889117, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.476000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Al6Si4H6O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -251.54270251, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24601.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24603", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24603" }, { "name": "ICSD", "value": "92709" }, { "name": "ICSD", "value": "92710" }, { "name": "ICSD", "value": "92711" }, { "name": "ICSD", "value": "80840" }, { "name": "ICSD", "value": "159734" }, { "name": "ICSD", "value": "159735" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24603" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium dialuminium disilicate dideuteriooxide dideuteriohydrate", "Lawsonite", "Calcium dialuminium disilicate dihydroxide hydrate - LT", "Calcium dialuminium disilicate dihydroxide hydrate", "Lawsonite (deuterated)", "Lawsonite low" ], "chemicalFormula": "CaAl2Si2(H2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0110245711401253, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 693.1914991631974, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7748260301042103, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01971304361842119, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0625, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ca4Al8Si8H16O40", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -513.43378798, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24603.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24606", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24606" }, { "name": "ICSD", "value": "81343" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24606" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium magnesium dicarbonate tetrahydrate", "Baylissite-(Rb)" ], "chemicalFormula": "Rb2MgH8(CO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.460301379963909, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 522.8295549974229, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8303975793026077, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.535299999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb4Mg2H16C4O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -264.64936908, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24606.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24608", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24608" }, { "name": "ICSD", "value": "81863" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24608" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium pentafluoroaluminate hydrate" ], "chemicalFormula": "K2AlH2OF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4931119465060188, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 290.6451165631406, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.947158326312727, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004060545681818795, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.9967, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K4Al2H4O2F10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.35996682, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24608.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2461", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2461" }, { "name": "ICSD", "value": "54994" }, { "name": "ICSD", "value": "58893" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2461" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium gallium (1/4)", "Calcium gallide (1/4)" ], "chemicalFormula": "CaGa4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.106985158467214, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.71326393091385, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36357475400000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00018706000000001666, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca1Ga4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.93989178, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2461.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24610", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24610" }, { "name": "ICSD", "value": "100200" }, { "name": "ICSD", "value": "182308" }, { "name": "ICSD", "value": "182309" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24610" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium dihydrogenphosphate", "Lithium dihydrogen phosphate" ], "chemicalFormula": "LiP(HO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0239292174791537, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 341.0729769434429, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2470151006669044, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5778, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4P4H8O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -194.81033126, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24610.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24614", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24614" }, { "name": "ICSD", "value": "280096" }, { "name": "ICSD", "value": "280097" }, { "name": "ICSD", "value": "200933" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24614" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diammonium tetrafluoroberyllate", "Diammonium tetrafluoroberyllate - HT phase" ], "chemicalFormula": "BeH8(NF2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6302913373127372, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 986.6337677640404, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.659265840315333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.648, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Be8H64N16F32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -608.98900413, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24614.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24615", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24615" }, { "name": "ICSD", "value": "300031" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24615" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ammonium lithium selenate(VI)" ], "chemicalFormula": "LiH4SeNO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.26414641374244, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 492.6642954107735, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2561225025412492, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.109666522713324, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8634, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li4H16Se4N4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -228.24029211, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24615.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24617", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24617" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24617" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "RbGdH2S2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.615137687761537, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 832.0444360200744, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4038030376076667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6781, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46666668166666664, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb4Gd4H8S8O36", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -410.51810097, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24617.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24618", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24618" }, { "name": "ICSD", "value": "201652" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24618" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diammonium aluminum pentafluoride hydrate" ], "chemicalFormula": "AlH10N2OF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.76540171451482, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 662.4306202146955, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7943498679294736, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.1343, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3157894736842105e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Al4H40N8O4F20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -389.91577527, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24618.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2462", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2462" }, { "name": "ICSD", "value": "103088" }, { "name": "ICSD", "value": "628706" }, { "name": "ICSD", "value": "628708" }, { "name": "ICSD", "value": "628718" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2462" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper praseodymium (5/1)" ], "chemicalFormula": "PrCu5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.128768603116622, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 93.69016460487985, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14926331166666648, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05119999999999969, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr1Cu5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.16805354, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2462.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24625", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24625" }, { "name": "ICSD", "value": "401784" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24625" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium hydrogencyanamide" ], "chemicalFormula": "KHCN2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7656013226595333, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 602.8973658562284, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5029491724259998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01073370050000122, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8763, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K8H8C8N16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -255.87033648, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24625.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2463", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2463" }, { "name": "ICSD", "value": "632449" }, { "name": "ICSD", "value": "632451" }, { "name": "ICSD", "value": "632452" }, { "name": "ICSD", "value": "632453" }, { "name": "ICSD", "value": "103515" }, { "name": "ICSD", "value": "103516" }, { "name": "ICSD", "value": "632446" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2463" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron lutetium (2/1)" ], "chemicalFormula": "LuFe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.434601887964034, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 91.23589200392075, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17493035833333317, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0137180000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Lu2Fe4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.94589973, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2463.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24638", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24638" }, { "name": "ICSD", "value": "202099" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24638" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimagnesium bis(phosphate(V)) octahydrate - polymorph II, HT", "Baricite" ], "chemicalFormula": "Mg3P2(HO)16", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.186657038069001, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 309.0590149820529, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9675978821381201, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018182036756757114, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9866, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg3P2H16O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -207.95986289, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24638.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24640", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24640" }, { "name": "ICSD", "value": "408804" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24640" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium tris(hydrogensulfate(VI)) - phase I" ], "chemicalFormula": "ErH3(SO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.117899780684403, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1953.3875036301213, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1833720648972372, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003965074078947417, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.494300000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Er8H24S24O96", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -935.720366, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24640.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24645", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24645" }, { "name": "ICSD", "value": "200097" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24645" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium(iii) hydroxide" ], "chemicalFormula": "Er(HO)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.00049382468504, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 120.81143319720184, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3239728906585717, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03025937107142873, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7167000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er2H6O6", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.51277975, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24645.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24646", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24646" }, { "name": "ICSD", "value": "409427" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24646" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium aluminum (hydrogenphosphato(V))dihydrogenboratophosphate(V)" ], "chemicalFormula": "NaAlBP2H3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.737484515102981, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 346.6650458939665, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.537376454234285, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003592796753465244, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.7883000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Na2Al2B2P4H6O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -240.54819958, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24646.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2465", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2465" }, { "name": "ICSD", "value": "630121" }, { "name": "ICSD", "value": "630124" }, { "name": "ICSD", "value": "103356" }, { "name": "ICSD", "value": "630125" }, { "name": "ICSD", "value": "103357" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2465" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium platinum (1/3)" ], "chemicalFormula": "DyPt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 17.732509049690925, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.02231301707607, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0257574599999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.75e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.86673021, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2465.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24650", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24650" }, { "name": "ICSD", "value": "44097" }, { "name": "ICSD", "value": "56194" }, { "name": "ICSD", "value": "638535" }, { "name": "ICSD", "value": "638537" }, { "name": "ICSD", "value": "638539" }, { "name": "ICSD", "value": "638540" }, { "name": "ICSD", "value": "164604" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24650" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium hydride (1/2)" ], "chemicalFormula": "YH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.262589185279857, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 35.4195689209353, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7971708990799998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.1e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Y1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.33922104, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24650.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24653", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24653" }, { "name": "ICSD", "value": "280051" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24653" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diammonium titanium pentafluoride" ], "chemicalFormula": "TiH8N2F5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.107545587980383, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 563.9357701928499, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7787264132085419, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02675739062499982, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2357999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0624999921875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ti4H32N8F20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -341.1333978, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24653.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24654", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24654" }, { "name": "ICSD", "value": "280176" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24654" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium zinc hydrogenphosphate(V) dihydrogenphosphate(V) hydrate" ], "chemicalFormula": "KZnP2H5O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.469152161032504, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 424.3415839833282, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0977621561411386, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4686, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K2Zn2P4H10O18", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -210.4779307, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24654.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24656", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24656" }, { "name": "ICSD", "value": "410835" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24656" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium tris(hydrogensulfate(VI)) - I" ], "chemicalFormula": "YH3(SO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5325079574921046, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1993.9123243256943, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.179220202331447, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.288, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2894736842105267e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Y8H24S24O96", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -950.27791585, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24656.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24657", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24657" }, { "name": "ICSD", "value": "410872" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24657" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ammonium zincoborodiphosphate(V)" ], "chemicalFormula": "ZnBP2H4NO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5822684018209516, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 365.51361360692886, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0823992093951262, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8340000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Zn2B2P4H8N2O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -217.87833144, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24657.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24658", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24658" }, { "name": "ICSD", "value": "638472" }, { "name": "ICSD", "value": "638466" }, { "name": "ICSD", "value": "56171" }, { "name": "ICSD", "value": "638469" }, { "name": "ICSD", "value": "44878" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24658" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium dihydride", "Samarium hydride (1/2)" ], "chemicalFormula": "SmH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.46258325539073, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 39.15246726617644, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7495541657466672, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.766666666666667e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.4462395, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24658.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24659", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24659" }, { "name": "ICSD", "value": "44994" }, { "name": "ICSD", "value": "56188" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24659" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Uranium deuteride (1/3)", "Uranium(III) hydride - alpha" ], "chemicalFormula": "UH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.329771287190374, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.65940344812867, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36883151021500016, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006155516562500907, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7139227875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 209.0, 56.0, 56.0, 0.0, 0.0, 0.0 ], [ 56.0, 209.0, 56.0, 0.0, 0.0, 0.0 ], [ 56.0, 56.0, 209.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 48.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 48.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 48.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.4, -1.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, 5.4, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, -1.1, 5.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 20.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "U2H6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.97774864, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24659.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2466", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2466" }, { "name": "ICSD", "value": "611811" }, { "name": "ICSD", "value": "611821" }, { "name": "ICSD", "value": "58446" }, { "name": "ICSD", "value": "611807" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2466" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold erbium (2/1)" ], "chemicalFormula": "ErAu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.867354793518455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 62.67970329963906, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8797539500000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3333333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.75736671, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2466.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24662", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24662" }, { "name": "ICSD", "value": "88112" }, { "name": "ICSD", "value": "76501" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24662" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrarubidium trimagnesium deuteride", "Tetrarubidium magnesium hydride" ], "chemicalFormula": "Rb4Mg3H10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.429170183122168, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 580.8616208908375, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3206470177176466, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4271, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb8Mg6H20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.9812042, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24662.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24664", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24664" }, { "name": "ICSD", "value": "87520" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24664" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc chloride - urea (1/2)" ], "chemicalFormula": "ZnH8C2N4(ClO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8004914323091508, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 472.9870397123354, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.927008431842106, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7564, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Zn2H16C4N8Cl4O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -212.07646944, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24664.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24668", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24668" }, { "name": "ICSD", "value": "45858" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24668" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cesium hydrogen fluoride - alpha" ], "chemicalFormula": "CsHF2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.699817368640375, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 154.31225206604262, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.54577865025, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.5186, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 28.0, 18.0, 12.0, 0.0, 0.0, 0.0 ], [ 18.0, 28.0, 12.0, 0.0, 0.0, 0.0 ], [ 12.0, 12.0, 37.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 59.7, -33.8, -8.0, 0.0, 0.0, 0.0 ], [ -33.8, 59.7, -8.0, 0.0, 0.0, 0.0 ], [ -8.0, -8.0, 31.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 186.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 186.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 81.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.89, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cs2H2F4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.2391329, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24668.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24669", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24669" }, { "name": "ICSD", "value": "76745" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24669" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium hydride (1/1)" ], "chemicalFormula": "CrH", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.932208197651238, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 29.67369601933023, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11350871069000057, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16484451999999994, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0002426, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr2H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.302549, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24669.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24670", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24670" }, { "name": "ICSD", "value": "88069" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24670" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium cobalt aluminium hydride (6/1/2/10)" ], "chemicalFormula": "Zr6Al2CoH10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.4496585203671914, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 408.4996889401661, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5129830992736836, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11653500052631749, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6578947368421054e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62c", "name": "Space Group" }, { "scalars": 190, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zr12Al4Co2H20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -216.08737469, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24670.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24672", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24672" }, { "name": "ICSD", "value": "88071" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24672" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium nickel tin hydride (6/1/2/10)" ], "chemicalFormula": "Zr6Ni(SnH5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.664601576649673, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 425.33107511530847, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5364235597999986, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08676597105263273, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.686842105263158e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62c", "name": "Space Group" }, { "scalars": 190, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zr12Ni2Sn4H20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -215.35851816, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24672.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24674", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24674" }, { "name": "ICSD", "value": "88664" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24674" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Triberyllium bis(phosphate(V)) dihydrate" ], "chemicalFormula": "Be3P2(H2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.338106636364268, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 359.37853609953004, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.470724100693182, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.8481, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Be6P4H8O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -248.46849148, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24674.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2468", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2468" }, { "name": "ICSD", "value": "630672" }, { "name": "ICSD", "value": "103245" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2468" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium mercury (1/1)" ], "chemicalFormula": "ErHg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.08212044236268, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 50.55632282966057, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.47871235999999984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Hg1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.83077107, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2468.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24680", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24680" }, { "name": "ICSD", "value": "280492" }, { "name": "ICSD", "value": "280493" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24680" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium hexaammineruthenium(III) bis(chlorate(VIII)) dichloride" ], "chemicalFormula": "RbRuH18N6(ClO2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1776969366395433, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 425.889234690361, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7853242804600007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36590097111385944, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2243, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02631579210526316, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Rb1Ru1H18N6Cl4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -184.98594312, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24680.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24683", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24683" }, { "name": "ICSD", "value": "280530" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24683" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium dizinc phosphate(V) hydrophosphate(V)" ], "chemicalFormula": "RbZn2P2HO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.118271228719088, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 433.72237302153826, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4013065271293192, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9293, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.571428571428571e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb2Zn4P4H2O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -170.08798413, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24683.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2469", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2469" }, { "name": "ICSD", "value": "31075" }, { "name": "ICSD", "value": "169188" }, { "name": "ICSD", "value": "81925" }, { "name": "ICSD", "value": "181739" }, { "name": "ICSD", "value": "67789" }, { "name": "ICSD", "value": "159379" }, { "name": "ICSD", "value": "168373" }, { "name": "ICSD", "value": "620311" }, { "name": "ICSD", "value": "29278" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2469" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Cadmium sulfide", "Hawleyite", "Cadmium sulfide - beta", "Cadmium sulfide - thin films" ], "chemicalFormula": "CdS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.576804823129966, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 52.418232898629206, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9713598820312499, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001219669999999784, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0461, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 66.0, 47.0, 47.0, 0.0, 0.0, 0.0 ], [ 47.0, 66.0, 47.0, 0.0, 0.0, 0.0 ], [ 47.0, 47.0, 66.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 26.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 26.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 37.2, -15.4, -15.4, 0.0, 0.0, 0.0 ], [ -15.4, 37.2, -15.4, 0.0, 0.0, 0.0 ], [ -15.4, -15.4, 37.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 38.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 38.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 38.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.19864, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.19864, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.19864 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.114685, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Cd1S1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.32149041, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2469.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24694", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24694" }, { "name": "ICSD", "value": "89581" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24694" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc amide" ], "chemicalFormula": "Zn(H2N)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4901847051570676, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1039.7713895405473, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5076730662307141, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3711, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/acd", "name": "Space Group" }, { "scalars": 142, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zn16H64N32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -539.03632007, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24694.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24696", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24696" }, { "name": "ICSD", "value": "89819" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24696" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaaquamagnesium bis(hexahydroxoantimonate)", "Brandholzite" ], "chemicalFormula": "MgSb2(H4O3)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5476746022656793, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2268.234281148971, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.533728691615852, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.028109215592593273, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2826999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6066666666666666e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3", "name": "Space Group" }, { "scalars": 143, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg6Sb12H144O108", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -1396.87204637, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24696.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2470", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2470" }, { "name": "ICSD", "value": "53377" }, { "name": "ICSD", "value": "630186" }, { "name": "ICSD", "value": "630204" }, { "name": "ICSD", "value": "57239" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2470" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium sulfide (1/1)" ], "chemicalFormula": "DyS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.677463068097918, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 42.08196800149615, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3302492770312506, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -9e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1S1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.72408777, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2470.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24705", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24705" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24705" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "SrCaB5H2ClO10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8841552634548067, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 218.33177158672498, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.807780284816667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008339321187503579, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.962199999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Sr1Ca1B5H2Cl1O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -143.29659903, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24705.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24708", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24708" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24708" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "ZnH8SO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.376521713130526, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 652.7020876677283, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5855134173901382, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016616999861111204, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6838, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zn4H32S4O32", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -372.23849684, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24708.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24712", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24712" }, { "name": "ICSD", "value": "411901" }, { "name": "ICSD", "value": "411902" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24712" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ammonium hydrogenfluorotrioxophosphate(V) - beta" ], "chemicalFormula": "PH5NO3F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8478547595965638, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 420.6194064008399, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6799278832741116, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002549718409103008, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2949, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "P4H20N4O12F4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -248.62323013, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24712.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24714", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24714" }, { "name": "ICSD", "value": "56466" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24714" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc oxalate dihydrate" ], "chemicalFormula": "ZnH4(CO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4035852937702353, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 261.77836385671236, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.526755340344616, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02712656360576826, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1831, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Zn2H8C4O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.85861653, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24714.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24719", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24719" }, { "name": "ICSD", "value": "56077" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24719" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel hydride (1/1)" ], "chemicalFormula": "NiH", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.751649160031308, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 12.789071932849673, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11265586430999974, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 274.0, 162.0, 162.0, 0.0, 0.0, 0.0 ], [ 162.0, 274.0, 162.0, 0.0, 0.0, 0.0 ], [ 162.0, 162.0, 274.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 78.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 78.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 78.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.5, -2.4, -2.4, 0.0, 0.0, 0.0 ], [ -2.4, 6.5, -2.4, 0.0, 0.0, 0.0 ], [ -2.4, -2.4, 6.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 200.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 200.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 200.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni1H1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.24218458, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24719.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2472", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2472" }, { "name": "ICSD", "value": "180194" }, { "name": "ICSD", "value": "181061" }, { "name": "ICSD", "value": "28904" }, { "name": "ICSD", "value": "163625" }, { "name": "ICSD", "value": "105548" }, { "name": "ICSD", "value": "26960" }, { "name": "ICSD", "value": "52276" }, { "name": "ICSD", "value": "109461" }, { "name": "ICSD", "value": "249178" }, { "name": "ICSD", "value": "181274" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2472" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Strontium oxide", "Strontium oxide (1/1)", "Strontium oxide - B1" ], "chemicalFormula": "SrO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.8775253621780745, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 35.27691480702658, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0937058756249995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2748, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 166.0, 48.0, 48.0, 0.0, 0.0, 0.0 ], [ 48.0, 166.0, 48.0, 0.0, 0.0, 0.0 ], [ 48.0, 48.0, 166.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 54.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 54.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 54.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 7.0, -1.6, -1.6, 0.0, 0.0, 0.0 ], [ -1.6, 7.0, -1.6, 0.0, 0.0, 0.0 ], [ -1.6, -1.6, 7.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.10460644, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2472.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24720", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24720" }, { "name": "ICSD", "value": "638441" }, { "name": "ICSD", "value": "56082" }, { "name": "ICSD", "value": "638444" }, { "name": "ICSD", "value": "638442" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24720" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium(II) hydride", "Plutonium hydride (1/2)" ], "chemicalFormula": "PuH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.628349541550083, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 38.43672456640765, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4252490180383326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8898654, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.08699153, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24720.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24721", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24721" }, { "name": "ICSD", "value": "69596" }, { "name": "ICSD", "value": "69595" }, { "name": "ICSD", "value": "56084" }, { "name": "ICSD", "value": "262017" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24721" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium deuteride", "Rubidium hydride", "Rubidium gallium deuteride (8/5/15)" ], "chemicalFormula": "RbH", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6105968517630616, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.00517320217369, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23126641430999983, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9163, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.675e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rb1H1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -4.66763226, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24721.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24722", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24722" }, { "name": "ICSD", "value": "56168" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24722" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium hydride (1/1)" ], "chemicalFormula": "HRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.32082957914211, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 16.718841272577354, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.02276165430999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2162557, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "H1Rh1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.63451139, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24722.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24723", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24723" }, { "name": "ICSD", "value": "56172" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24723" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tantalum(II) hydride" ], "chemicalFormula": "TaH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.980927867769235, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 23.4049867395738, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19307392574666693, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.766666666666667e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ta1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.91213004, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24723.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24724", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24724" }, { "name": "ICSD", "value": "56176" }, { "name": "ICSD", "value": "638488" }, { "name": "ICSD", "value": "56175" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24724" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium deuteride (1/2)", "Terbium hydride (1/2)" ], "chemicalFormula": "TbH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.404427899466368, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 36.09315669450618, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7850146313022215, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8700000000000003e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.46115558, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24724.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24725", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24725" }, { "name": "ICSD", "value": "56179" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24725" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium titanium hydride (1/2/6)" ], "chemicalFormula": "Th(TiH3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.612439441809006, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 335.3198826694403, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4373623938948149, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14534690555555496, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2244444444444442e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Th4Ti8H24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -186.33154984, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24725.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24726", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24726" }, { "name": "ICSD", "value": "169603" }, { "name": "ICSD", "value": "169604" }, { "name": "ICSD", "value": "169605" }, { "name": "ICSD", "value": "169606" }, { "name": "ICSD", "value": "169607" }, { "name": "ICSD", "value": "169608" }, { "name": "ICSD", "value": "169609" }, { "name": "ICSD", "value": "56184" }, { "name": "ICSD", "value": "638501" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24726" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium hydride (1/2)", "Titanium deuteride (1/2)" ], "chemicalFormula": "TiH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8381362208860885, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 21.581428840597383, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.584806621302223, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0006314, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 227.0, 103.0, 110.0, -0.0, -0.0, 0.0 ], [ 103.0, 227.0, 110.0, 0.0, -0.0, 0.0 ], [ 110.0, 110.0, 180.0, -0.0, -0.0, 0.0 ], [ -0.0, 0.0, -0.0, 29.0, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, 29.0, -0.0 ], [ 0.0, 0.0, 0.0, -0.0, -0.0, 14.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.6, -1.5, -3.1, 0.0, 0.0, 0.0 ], [ -1.5, 6.6, -3.1, -0.0, -0.0, -0.0 ], [ -3.1, -3.1, 9.4, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 35.1, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 35.1, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 69.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.13203169, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24726.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24727", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24727" }, { "name": "ICSD", "value": "638513" }, { "name": "ICSD", "value": "56187" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24727" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium hydride (1/2)" ], "chemicalFormula": "TmH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.631169804529941, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 32.888853356177556, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7857578307466664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.31670812, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24727.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24728", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24728" }, { "name": "ICSD", "value": "638528" }, { "name": "ICSD", "value": "164603" }, { "name": "ICSD", "value": "638525" }, { "name": "ICSD", "value": "56191" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24728" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Vanadium hydride (1/2)" ], "chemicalFormula": "VH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.697636779156359, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 18.71958066966165, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3065415224133326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0666666666666667e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 291.0, 117.0, 117.0, 0.0, 0.0, 0.0 ], [ 117.0, 291.0, 117.0, 0.0, 0.0, 0.0 ], [ 117.0, 117.0, 291.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 94.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 94.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 94.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.5, -1.3, -1.3, 0.0, 0.0, 0.0 ], [ -1.3, 4.5, -1.3, 0.0, 0.0, 0.0 ], [ -1.3, -1.3, 4.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.47684953, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24728.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24729", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24729" }, { "name": "ICSD", "value": "280881" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24729" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium aquahydroxodigallium bis(phosphate(V)) hydrate" ], "chemicalFormula": "RbGa2P2H5O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3960740479823395, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 915.1236292182483, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1687314151447845, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0011043261904690738, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1797, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb4Ga8P8H20O44", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -504.58017886, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24729.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2473", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2473" }, { "name": "ICSD", "value": "611257" }, { "name": "ICSD", "value": "25787" }, { "name": "ICSD", "value": "611260" }, { "name": "ICSD", "value": "26270" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2473" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhenium arsenide (3/7)" ], "chemicalFormula": "Re3As7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.328044814667834, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 348.2718316246846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07770088799999968, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00022276000000000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Re6As14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.42775842, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2473.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24733", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24733" }, { "name": "ICSD", "value": "280956" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24733" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium zinc tris(dihydrogenphosphate(III)) hydrate" ], "chemicalFormula": "NaZnP3(H4O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2323155535112496, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2079.11488486298, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8093193708476394, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022942531331525906, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.668799999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6467391304347826e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na8Zn8P24H64O80", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -1029.32142447, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24733.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2474", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2474" }, { "name": "ICSD", "value": "58376" }, { "name": "ICSD", "value": "605954" }, { "name": "ICSD", "value": "605963" }, { "name": "ICSD", "value": "604535" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2474" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver yttrium (1/1)" ], "chemicalFormula": "YAg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.700101176215504, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.76806485068075, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3364191649999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Y1Ag1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.97280849, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2474.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24741", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24741" }, { "name": "ICSD", "value": "412530" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24741" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Amminescandium chloride" ], "chemicalFormula": "ScH3NCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9176725837401782, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 583.0904490762304, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6250448419400003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8496, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sc4H12N4Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -163.05634351, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24741.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24742", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24742" }, { "name": "ICSD", "value": "92699" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24742" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium magnesium bis(sulfate(VI)) tetrahydrate - LT II", "Leonite" ], "chemicalFormula": "K2MgH8(SO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.141675403390917, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1137.2396807778866, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.956414136783401, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0006459659999995537, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.18, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K8Mg4H32S8O48", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -545.38926801, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24742.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24747", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24747" }, { "name": "ICSD", "value": "40576" }, { "name": "ICSD", "value": "40577" }, { "name": "ICSD", "value": "94419" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24747" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium rhodium deuteride (3/1/6)", "Trisodium rhodium hexahydride" ], "chemicalFormula": "Na3H6Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.504583748903395, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 471.85030197096944, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4155960491720002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1017, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na12H24Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.52870634, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24747.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24749", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24749" }, { "name": "ICSD", "value": "151230" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24749" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium diformate dihydrate" ], "chemicalFormula": "CdH6(CO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.33594979255479, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 678.0957563791184, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3482362192813335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0792973327499995, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5222999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cd4H24C8O24", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -337.70676017, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24749.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2475", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2475" }, { "name": "ICSD", "value": "604546" }, { "name": "ICSD", "value": "58350" }, { "name": "ICSD", "value": "605855" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2475" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver samarium (1/1)" ], "chemicalFormula": "SmAg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.338705365378571, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 51.422607924258415, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2834388900000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm1Ag1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.1167166, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2475.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24757", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24757" }, { "name": "ICSD", "value": "409620" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24757" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ammonium aluminium hydroxobis(phosphato(V))borate" ], "chemicalFormula": "AlBP2H5NO9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.369024027203906, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 736.7729109342282, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.24174216379406, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2797, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.947368421052631e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Al4B4P8H20N4O36", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -504.32113633, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24757.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24759", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24759" }, { "name": "ICSD", "value": "409649" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24759" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diammonium zinc bis(selenate(VI)) hexahydrate" ], "chemicalFormula": "ZnH20Se2(NO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1996470696869324, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 748.1064492699483, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2294487222268577, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07944852478379705, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.637, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Zn2H40Se4N4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -392.32934995, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24759.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24761", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24761" }, { "name": "ICSD", "value": "409673" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24761" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium gallium hydroxooctaoxoborodiphosphate(V)" ], "chemicalFormula": "RbGaBP2HO9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2504211056177894, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 762.1179726665499, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5795831180151425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.662599999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Rb4Ga4B4P8H4O36", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -406.07082561, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24761.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24764", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24764" }, { "name": "ICSD", "value": "54213" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24764" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexakis(dimethylsulfoxido)aluminium trichloride" ], "chemicalFormula": "AlH36C12S6(ClO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.376539460307441, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 726.3713767993225, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6318650104214845, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13817285255301393, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7828, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5625e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Al1H36C12S6Cl3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -321.47105186, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24764.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24765", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24765" }, { "name": "ICSD", "value": "281332" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24765" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium diaquahexacyanoholmioruthenate(II) dihydrate" ], "chemicalFormula": "KHoRuH8C6(N3O2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.590749523170564, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 683.5904835446303, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8574084200274084, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12698112903549408, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6899, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 7, "name": "Number of Elements" }, { "scalars": "K2Ho2Ru2H16C12N12O8", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -368.02905033, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24765.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24767", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24767" }, { "name": "ICSD", "value": "281401" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24767" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetramethylammonium chlorate(VII)" ], "chemicalFormula": "H12C4NClO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.3359116199720047, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 863.1166334246747, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.43973741734454563, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.554937525113635, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4665, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.159090909090909e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12", "name": "Space Group" }, { "scalars": 18, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "H48C16N4Cl4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -446.36892913, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24767.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2478", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2478" }, { "name": "ICSD", "value": "96027" }, { "name": "ICSD", "value": "645414" }, { "name": "ICSD", "value": "645453" }, { "name": "ICSD", "value": "645422" }, { "name": "ICSD", "value": "16502" }, { "name": "ICSD", "value": "151191" }, { "name": "ICSD", "value": "601659" }, { "name": "ICSD", "value": "645439" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2478" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium silicide (1/2)" ], "chemicalFormula": "NbSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.578318031515866, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.1308776223202, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5443079166666662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.444444444444444e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_222", "name": "Space Group" }, { "scalars": 180, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "622", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 346.0, 71.0, 78.0, 0.0, 0.0, 0.0 ], [ 71.0, 346.0, 78.0, 0.0, 0.0, 0.0 ], [ 78.0, 78.0, 437.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 133.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 133.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 138.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.1, -0.5, -0.5, 0.0, 0.0, -0.0 ], [ -0.5, 3.1, -0.5, 0.0, 0.0, -0.0 ], [ -0.5, -0.5, 2.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.5, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 7.5, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 7.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 140.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 140.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 176.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb3Si6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.7990358, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2478.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24784", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24784" }, { "name": "ICSD", "value": "83797" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24784" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hydrogen octakis(dimagnesium silicate) - beta" ], "chemicalFormula": "Mg16Si8HO32", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3053701837210663, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 565.9531511908432, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0814319185722807, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1008060270417852, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.263157894736842e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmm2", "name": "Space Group" }, { "scalars": 25, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg16Si8H1O32", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -383.2454219, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24784.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24796", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24796" }, { "name": "ICSD", "value": "414583" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24796" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trirubidium bromide dodecahydro-closo-dodecaborate" ], "chemicalFormula": "Rb3B12H12Br", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1978797916388455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 361.2396131218189, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5425518919085717, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0033479014285706654, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7451, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb3B12H12Br1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.73571512, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24796.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24798", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24798" }, { "name": "ICSD", "value": "414585" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24798" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trirubidium chloride dodecahydro-closo-dodecaborate" ], "chemicalFormula": "Rb3B12H12Cl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0560068782627536, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 350.2656716066082, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5737809745249999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005666317857142111, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9513, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb3B12H12Cl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.23496563, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24798.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24799", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24799" }, { "name": "ICSD", "value": "414586" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24799" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trirubidium chloride dodecahydro-closo-dodecaborate" ], "chemicalFormula": "Cs3B12H12Cl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.497174030397265, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 383.0188926771548, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.589598765239285, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0015994046428566833, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9577, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs3B12H12Cl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.34862022, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24799.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-248", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-248" }, { "name": "ICSD", "value": "24651" }, { "name": "ICSD", "value": "44612" }, { "name": "ICSD", "value": "33575" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-248" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron nitride (2/1)", "Siderazot", "Iron nitride (2/1) - epsilon" ], "chemicalFormula": "Fe2N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.4100714453091525, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.50293528143679, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1582014896822225, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05677661777777665, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0003777999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31m", "name": "Space Group" }, { "scalars": 162, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 355.0, 159.0, 208.0, -0.0, 19.0, 0.0 ], [ 159.0, 355.0, 208.0, 0.0, -19.0, 0.0 ], [ 208.0, 208.0, 336.0, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 102.0, 0.0, -19.0 ], [ 19.0, -19.0, 0.0, 0.0, 102.0, -0.0 ], [ 0.0, 0.0, 0.0, -19.0, -0.0, 98.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.6, -0.7, -2.4, 0.0, -1.0, -0.0 ], [ -0.7, 4.6, -2.4, -0.0, 1.0, -0.0 ], [ -2.4, -2.4, 5.9, -0.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 10.2, -0.0, 1.9 ], [ -1.0, 1.0, 0.0, -0.0, 10.2, 0.0 ], [ -0.0, -0.0, 0.0, 1.9, 0.0, 10.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 244.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 244.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 244.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe6N3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.04740487, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-248.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2480", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2480" }, { "name": "ICSD", "value": "647769" }, { "name": "ICSD", "value": "24202" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2480" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Osmium selenide" ], "chemicalFormula": "OsSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.624121562451021, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.66190153147173, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18183218072916674, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Os4Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.96767828, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2480.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24802", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24802" }, { "name": "ICSD", "value": "157211" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24802" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium trialuminium oxide silcate disilicate hydroxide", "Zoisite" ], "chemicalFormula": "Sr2Al3Si3HO13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.754789499674908, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 971.9517859928078, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.29564930817591, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007227180218851714, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9047, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Sr8Al12Si12H4O52", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -646.65647058, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24802.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24805", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24805" }, { "name": "ICSD", "value": "157929" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24805" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum nickel tin hydride (1/1/1/2)" ], "chemicalFormula": "LaNiSnH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.1152055287040685, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 297.1611345646511, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6385710984479992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.05e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La4Ni4Sn4H8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -97.53921079, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24805.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24809", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24809" }, { "name": "ICSD", "value": "157943" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24809" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium hydride - HP" ], "chemicalFormula": "CaH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.077239369370624, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 67.29944281489507, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6030255090800001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.055924374166667956, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6534999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7733333333333332e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca2H4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.57449992, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24809.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2481", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2481" }, { "name": "ICSD", "value": "174176" }, { "name": "ICSD", "value": "174180" }, { "name": "ICSD", "value": "174182" }, { "name": "ICSD", "value": "659334" }, { "name": "ICSD", "value": "103047" }, { "name": "ICSD", "value": "174184" }, { "name": "ICSD", "value": "174170" }, { "name": "ICSD", "value": "174173" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2481" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper magnesium (1/2)" ], "chemicalFormula": "Mg2Cu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4296230580847684, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.2126791422719, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1153438574999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 97.0, 19.0, 47.0, 0.0, 0.0, 0.0 ], [ 19.0, 121.0, 32.0, 0.0, 0.0, 0.0 ], [ 47.0, 32.0, 90.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 35.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 14.0, -0.3, -7.3, 0.0, 0.0, 0.0 ], [ -0.3, 9.1, -3.0, 0.0, 0.0, 0.0 ], [ -7.3, -3.0, 16.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 51.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 51.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.69, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg8Cu4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.52813597, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2481.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24810", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24810" }, { "name": "ICSD", "value": "159243" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24810" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium tetrahydridoborate - gamma" ], "chemicalFormula": "NaBH4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.1108152023651703, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 226.22084111038237, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3997545972744441, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024992217083333212, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.2163, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4B4H16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.39539623, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24810.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24811", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24811" }, { "name": "ICSD", "value": "159479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24811" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium titanium(III) bis(sulfate(VI)) hydrate" ], "chemicalFormula": "KTiH2S2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6040749654302022, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 378.9105289928236, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.215517540218778, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05564248365779001, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22050000000000036, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06666666666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K2Ti2H4S4O18", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -187.4744897, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24811.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24813", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24813" }, { "name": "ICSD", "value": "160916" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24813" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum iron hydride (1/5/2)" ], "chemicalFormula": "LaFe5H2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.229225291083758, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 96.50679548631113, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07782782559250023, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19600634875000011, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.392036725, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1Fe5H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.33301394, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24813.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24814", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24814" }, { "name": "ICSD", "value": "160986" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24814" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetrahydridoborate - gamma" ], "chemicalFormula": "KBH4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.459395260115718, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 245.5023173444979, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.180447660191111, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31636097583333367, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4027, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4B4H16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.27620312, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24814.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24817", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24817" }, { "name": "ICSD", "value": "162771" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24817" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium beryllium hydride" ], "chemicalFormula": "LiBeH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.7724479804147422, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 244.77027235912055, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3151190971719998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 7.715216666603908e-05, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8344000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.333333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li6Be6H18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.59956456, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24817.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24818", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24818" }, { "name": "ICSD", "value": "162775" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24818" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium beryllium trihydride - hypothetical" ], "chemicalFormula": "LiBeH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.7192701430145227, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 175.24459053909922, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3118855941719996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0033106551666661765, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8835999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4Be4H12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.66837298, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24818.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2482", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2482" }, { "name": "ICSD", "value": "74665" }, { "name": "ICSD", "value": "54186" }, { "name": "ICSD", "value": "617303" }, { "name": "ICSD", "value": "617300" }, { "name": "ICSD", "value": "410313" }, { "name": "ICSD", "value": "411188" }, { "name": "ICSD", "value": "56158" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2482" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium carbide (2/1)", "Calcium carbide (1/2) - I", "Calcium carbide (1/2)" ], "chemicalFormula": "CaC2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1933010153609884, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.529384597594266, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022312784166667637, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02231278416666882, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3416000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca1C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.38270892, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2482.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24822", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24822" }, { "name": "ICSD", "value": "246195" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24822" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentasodium trialuminium 14-hydride" ], "chemicalFormula": "Na5Al3H14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4794043083469688, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 471.43413978920796, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.24928370571272687, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5843000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mnc", "name": "Space Group" }, { "scalars": 128, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na10Al6H28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.29757242, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24822.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24824", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24824" }, { "name": "ICSD", "value": "110499" }, { "name": "ICSD", "value": "240877" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24824" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bis(dimethylammonium) tetrabromidomanganese(II)", "Bis(dimethylammonium) tetrabromomanganate(II)" ], "chemicalFormula": "MnH16C4(Br2N)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0286705997557752, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1528.164163699466, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.48876090968738173, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.058538797777778484, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7217000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18518518611111112, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Mn4H64C16Br16N8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -534.05831645, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24824.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2483", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2483" }, { "name": "ICSD", "value": "629922" }, { "name": "ICSD", "value": "629923" }, { "name": "ICSD", "value": "81510" }, { "name": "ICSD", "value": "629926" }, { "name": "ICSD", "value": "602151" }, { "name": "ICSD", "value": "629928" }, { "name": "ICSD", "value": "629931" }, { "name": "ICSD", "value": "163470" }, { "name": "ICSD", "value": "629934" }, { "name": "ICSD", "value": "103326" }, { "name": "ICSD", "value": "629918" }, { "name": "ICSD", "value": "103327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2483" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium manganese hydride (1/2/4.3)", "Dysprosium manganese (1/2)" ], "chemicalFormula": "DyMn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.609265627287328, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 94.13645457160278, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14153826908046105, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14279841111111047, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3292938166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy2Mn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.98651234, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2483.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24830", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24830" }, { "name": "ICSD", "value": "260386" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24830" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nonamethyl silylphosphoromethaneanimine bromide" ], "chemicalFormula": "SiP3H29C10BrN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.1917902400013267, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2030.086042293133, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31562359742546026, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06236111106448483, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0491, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Si4P12H116C40Br4N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -926.53023452, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24830.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24831", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24831" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24831" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "DyH4I3O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.635196246730357, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 518.1941521895811, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4640608722752628, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005043756447370207, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7184999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Dy2H8I6O22", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -192.99613745, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24831.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24834", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24834" }, { "name": "ICSD", "value": "37127" }, { "name": "ICSD", "value": "37128" }, { "name": "ICSD", "value": "35435" }, { "name": "ICSD", "value": "35773" }, { "name": "ICSD", "value": "35774" }, { "name": "ICSD", "value": "35775" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24834" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetradeuterioammonium nitrate(V) - V", "Ammonium nitrate(V)", "Nitrammite low (deuterated)", "tetradeuterioammonium nitrate - Phase V" ], "chemicalFormula": "H4N2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6344271976815656, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 650.577106578523, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9154263301933333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1495142158824443, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2767, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pccn", "name": "Space Group" }, { "scalars": 56, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H32N16O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -398.41953399, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24834.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24839", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24839" }, { "name": "ICSD", "value": "171432" }, { "name": "ICSD", "value": "171433" }, { "name": "ICSD", "value": "171435" }, { "name": "ICSD", "value": "247220" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24839" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium barium dicobalt(II,III) oxide", "Yttrium barium cobalt oxide (1/1/2/5)" ], "chemicalFormula": "BaYCo2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.982708355248159, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 235.42124100099014, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4095287145833333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06619620222221911, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.043299999999999894, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.64771185, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Y2Co4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -123.43824415, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24839.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2484", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2484" }, { "name": "ICSD", "value": "108747" }, { "name": "ICSD", "value": "652646" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2484" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium tin (1/3)" ], "chemicalFormula": "SmSn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.81093356540634, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 107.67552316949417, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46625360249999925, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.175e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm1Sn3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.61181438, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2484.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24840", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24840" }, { "name": "ICSD", "value": "59697" }, { "name": "ICSD", "value": "151787" }, { "name": "ICSD", "value": "151788" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24840" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium cobalt dioxide dichloride" ], "chemicalFormula": "Sr2Co(ClO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.347831523613357, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.73799894733892, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5206948120028563, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00018260809523784616, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5993000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42857142857142855, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Co1Cl2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.22302558, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24840.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24841", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24841" }, { "name": "ICSD", "value": "169196" }, { "name": "ICSD", "value": "405782" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24841" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilead cobalt tellurate - RT", "Dilead cobalt tellurate" ], "chemicalFormula": "CoTe(PbO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.730044597853055, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 132.56274979154998, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4135144762500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12359659647222099, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29997063, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Co1Te1Pb2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.31334471, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24841.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24842", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24842" }, { "name": "ICSD", "value": "15770" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24842" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Potassium dioxocobaltate" ], "chemicalFormula": "KCoO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.619663475131216, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.30411058380747, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5444819443749997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9921, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.000000625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 103.0, 96.0, 31.0, 0.0, 0.0, 0.0 ], [ 96.0, 103.0, 31.0, 0.0, 0.0, 0.0 ], [ 31.0, 31.0, 79.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 67.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 75.3, -69.5, -2.3, 0.0, 0.0, 0.0 ], [ -69.5, 75.3, -2.3, 0.0, 0.0, 0.0 ], [ -2.3, -2.3, 14.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 45.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 45.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 8.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K2Co2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.95873152, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24842.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24843", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24843" }, { "name": "ICSD", "value": "27425" }, { "name": "ICSD", "value": "97029" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24843" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium cobalt hexaoxotungstate", "Dibarium cobaltotungstate(VI)" ], "chemicalFormula": "Ba2CoWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.28024211216234, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 139.91481860961045, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5918424072499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Co1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.01562554, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24843.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24844", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24844" }, { "name": "ICSD", "value": "31854" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24844" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt manganese(IV) oxide" ], "chemicalFormula": "MnCoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.285072223575544, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 101.71687116836699, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6735703162178623, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025402732583324372, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0859000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.19601463, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 290.0, 124.0, 113.0, 7.0, 4.0, 0.0 ], [ 124.0, 290.0, 113.0, -7.0, -4.0, 0.0 ], [ 113.0, 113.0, 254.0, -0.0, 0.0, 0.0 ], [ 7.0, -7.0, -0.0, 58.0, 0.0, -4.0 ], [ 4.0, -4.0, 0.0, 0.0, 58.0, 7.0 ], [ 0.0, 0.0, 0.0, -4.0, 7.0, 83.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.7, -1.5, -1.4, -0.7, -0.4, -0.0 ], [ -1.5, 4.7, -1.4, 0.7, 0.4, -0.0 ], [ -1.4, -1.4, 5.2, 0.0, -0.0, 0.0 ], [ -0.7, 0.7, 0.0, 17.5, -0.0, 0.9 ], [ -0.4, 0.4, -0.0, -0.0, 17.5, -1.4 ], [ -0.0, -0.0, 0.0, 0.9, -1.4, 12.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 170.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 169.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 170.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn2Co2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.5642718, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24844.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24845", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24845" }, { "name": "ICSD", "value": "108964" }, { "name": "ICSD", "value": "203094" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24845" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt diantimony(V) oxide", "Cobalt diantimonate" ], "chemicalFormula": "Co(SbO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.280153432001609, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 210.70856555277152, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8418799647222213, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2839999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33437147777777776, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co2Sb4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.92215384, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24845.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24846", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24846" }, { "name": "ICSD", "value": "90123" }, { "name": "ICSD", "value": "91749" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24846" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium dicobalt(III) pentaoxide dichloride", "Tristrontium pentaoxodichlorodicobaltate" ], "chemicalFormula": "Sr3Co2Cl2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.696772677361063, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 187.95699819530014, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3314760360641666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04665757953125027, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.052200000000000024, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3336028583333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr3Co2Cl2O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.17561542, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24846.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24847", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24847" }, { "name": "ICSD", "value": "23115" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24847" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium lead hexanitrocobaltate(II)" ], "chemicalFormula": "K2CoPb(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.41104460524698, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 302.0003211489098, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1401524811036359, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0857763231729125, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.045454545454545456, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm3", "name": "Space Group" }, { "scalars": 202, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K2Co1Pb1N6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.73103983, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24847.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24848", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24848" }, { "name": "ICSD", "value": "23658" }, { "name": "ICSD", "value": "172047" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24848" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Perovskite", "Dysprosium cobalt(III) oxide", "Dysprosium cobalt oxide" ], "chemicalFormula": "DyCoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.084243348831201, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 221.36954499347624, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6709352817500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010378527624999911, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07350000000000012, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39916738, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 244.0, 117.0, 113.0, 0.0, 0.0, 0.0 ], [ 117.0, 225.0, 107.0, 0.0, 0.0, 0.0 ], [ 113.0, 107.0, 253.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 43.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 68.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 88.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.0, -2.3, -1.7, 0.0, 0.0, 0.0 ], [ -2.3, 6.4, -1.7, 0.0, 0.0, 0.0 ], [ -1.7, -1.7, 5.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 155.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 64.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 155.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 155.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Dy4Co4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -143.55852564, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24848.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24849", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24849" }, { "name": "ICSD", "value": "88738" }, { "name": "ICSD", "value": "172045" }, { "name": "ICSD", "value": "164817" }, { "name": "ICSD", "value": "164818" }, { "name": "ICSD", "value": "164819" }, { "name": "ICSD", "value": "164820" }, { "name": "ICSD", "value": "97111" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24849" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Perovskite", "Praseodymium cobalt oxide", "Praseodymium cobaltate", "Praseodymium cobalt(III) oxide" ], "chemicalFormula": "PrCoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.028694255090203, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.20929431831652, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.575369597750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.399690885, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr4Co4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -142.36417692, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24849.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24850", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24850" }, { "name": "ICSD", "value": "246411" }, { "name": "ICSD", "value": "246412" }, { "name": "ICSD", "value": "246413" }, { "name": "ICSD", "value": "246414" }, { "name": "ICSD", "value": "155284" }, { "name": "ICSD", "value": "29225" }, { "name": "ICSD", "value": "182442" }, { "name": "ICSD", "value": "182443" }, { "name": "ICSD", "value": "182444" }, { "name": "ICSD", "value": "51759" }, { "name": "ICSD", "value": "51381" }, { "name": "ICSD", "value": "51382" }, { "name": "ICSD", "value": "182346" }, { "name": "ICSD", "value": "164801" }, { "name": "ICSD", "value": "164802" }, { "name": "ICSD", "value": "160714" }, { "name": "ICSD", "value": "98270" }, { "name": "ICSD", "value": "164320" }, { "name": "ICSD", "value": "161384" }, { "name": "ICSD", "value": "156395" }, { "name": "ICSD", "value": "172909" }, { "name": "ICSD", "value": "51182" }, { "name": "ICSD", "value": "180989" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24850" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium cobalt(III) dioxide", "Lithium cobalt oxide", "Lithium cobaltate(III)", "Lithium cobaltate - idealized", "Lithium cobalt(III) oxide - HT, thin film", "Lithium cobalt(III) oxide" ], "chemicalFormula": "LiCoO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.976219910311791, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 32.659713686599396, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.782250924375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6623000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 233.0, 104.0, 51.0, -46.0, 0.0, 0.0 ], [ 104.0, 233.0, 51.0, 46.0, 0.0, 0.0 ], [ 51.0, 51.0, 196.0, -0.0, 0.0, 0.0 ], [ -46.0, 46.0, -0.0, 30.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, -0.0, 30.0, -46.0 ], [ 0.0, -0.0, -0.0, -0.0, -46.0, 65.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -35.1, 38.3, -0.8, -113.0, 0.0, 0.0 ], [ 38.3, -35.1, -0.8, 113.0, 0.0, 0.0 ], [ -0.8, -0.8, 5.5, -0.0, 0.0, 0.0 ], [ -113.0, 113.0, -0.0, -315.0, -0.0, -0.0 ], [ -0.0, 0.0, 0.0, -0.0, -315.0, -226.1 ], [ -0.0, 0.0, 0.0, -0.0, -226.1, -146.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 118.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -55.48, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li1Co1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.74040568, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24850.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24851", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24851" }, { "name": "ICSD", "value": "28923" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24851" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium cobalt(III) oxide" ], "chemicalFormula": "NdCoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.589362334282891, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.956290126397874, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.42183426275, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1701638878333327, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14219999999999988, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29537276, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd1Co1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.81171651, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24851.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24852", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24852" }, { "name": "ICSD", "value": "28922" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24852" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium cobalt(III) oxide" ], "chemicalFormula": "PrCoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.389782992592842, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.691267359066494, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4253549257500007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15001467200000018, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08899999999999952, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29980898, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr1Co1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.84097087, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24852.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24853", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24853" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24853" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "BaNdCo2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.518709633240192, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.12787321028954, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3758983034722214, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04778234791665703, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13560000000000016, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7261785000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmm", "name": "Space Group" }, { "scalars": 47, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Nd1Co2O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.71497423, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24853.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24854", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24854" }, { "name": "ICSD", "value": "52377" }, { "name": "ICSD", "value": "61066" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24854" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt carbonate", "Sphaerocobaltite" ], "chemicalFormula": "CoCO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.075423486236129, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 96.9263580876051, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7012288165, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3971999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.59924135, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 236.0, 96.0, 69.0, 13.0, 0.0, 0.0 ], [ 96.0, 236.0, 69.0, -13.0, 0.0, 0.0 ], [ 69.0, 69.0, 145.0, 0.0, 0.0, 0.0 ], [ 13.0, -13.0, 0.0, 46.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 46.0, 13.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.0, 70.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.6, -1.9, -1.8, -2.1, 0.0, 0.0 ], [ -1.9, 5.6, -1.8, 2.1, 0.0, 0.0 ], [ -1.8, -1.8, 8.6, -0.0, 0.0, 0.0 ], [ -2.1, 2.1, -0.0, 22.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.8, -4.2 ], [ 0.0, 0.0, 0.0, 0.0, -4.2, 15.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.57, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co2C2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.33480397, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24854.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24855", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24855" }, { "name": "ICSD", "value": "153495" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24855" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum barium cobaltocobaltate(IV) - A-site ordered" ], "chemicalFormula": "BaLa(CoO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.796645856805237, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.73880519503066, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.283405454500001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0715340135, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03399999999999981, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39156043, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1La1Co2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.55819335, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24855.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24856", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24856" }, { "name": "ICSD", "value": "97117" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24856" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium barium cobalt oxide (0.5/0.5/1/3)" ], "chemicalFormula": "BaPr(CoO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.7424211234769755, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 121.19488490553832, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.244900249750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0778476234999852, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17090000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6362614200000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Pr1Co2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.02578096, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24856.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24858", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24858" }, { "name": "ICSD", "value": "245141" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24858" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium cobalt(III) uranium(IV) oxide" ], "chemicalFormula": "Ba2UCoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.354323210036944, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 150.7407979004554, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0349515067499993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022980829166668215, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29999961, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2U1Co1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.13294724, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24858.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24859", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24859" }, { "name": "ICSD", "value": "77912" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24859" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilead cobalt tungstate - average structure" ], "chemicalFormula": "CoPb2WO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.419282532379667, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 132.77735563319402, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7740459652499994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02547104675000078, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7802000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30079946999999996, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Co1Pb2W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.38435206, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24859.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2486", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2486" }, { "name": "ICSD", "value": "619008" }, { "name": "ICSD", "value": "202305" }, { "name": "ICSD", "value": "168166" }, { "name": "ICSD", "value": "619016" }, { "name": "ICSD", "value": "26478" }, { "name": "ICSD", "value": "74672" }, { "name": "ICSD", "value": "31761" }, { "name": "ICSD", "value": "618994" }, { "name": "ICSD", "value": "604087" }, { "name": "ICSD", "value": "619001" }, { "name": "ICSD", "value": "14330" }, { "name": "ICSD", "value": "24219" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2486" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium carbide (1/2) - alpha", "Uranium carbide (1/2)", "Uranium(VIII) carbide" ], "chemicalFormula": "UC2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.778803937929043, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 36.94303269739482, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10964269083333396, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13761646666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.07421353, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2486.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24860", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24860" }, { "name": "ICSD", "value": "74542" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24860" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicobalt diphosphate(V) - beta" ], "chemicalFormula": "Co2P2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.96076265485305, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.34042527874131, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.274602261358224, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011032289090906922, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7209000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5458454454545455, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co2P2O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.9357943, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24860.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24861", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24861" }, { "name": "ICSD", "value": "155305" }, { "name": "ICSD", "value": "245183" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24861" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium cobalt(II) arsenate", "Lithium cobalt arsenate(V)" ], "chemicalFormula": "LiCoAsO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.274841585354103, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 318.20351362382246, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8514184096428576, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005297013809520301, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2041000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4293784785714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Co4As4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.78350897, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24861.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24862", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24862" }, { "name": "ICSD", "value": "152279" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24862" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium cobalt oxide (1/6/11)" ], "chemicalFormula": "SrCo6O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.806729267344555, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 353.00612369831777, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5392851885416674, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09779999999999989, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333332694444444, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2Co12O22", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -214.74626132, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24862.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24863", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24863" }, { "name": "ICSD", "value": "45153" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24863" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium cobalt(III) oxide - subcell" ], "chemicalFormula": "GdCoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.985496655549367, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.935028780798525, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4397604607500014, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17989901424999744, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17539999999999978, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.80128364, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd1Co1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.23425187, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24863.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24864", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24864" }, { "name": "ICSD", "value": "29082" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24864" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Cobalt oxide" ], "chemicalFormula": "CoO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.013907508234107, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 24.81667047999726, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.291652628125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0383821124999999, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9672999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4999853, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 145.0, 122.0, 122.0, 0.0, 0.0, 0.0 ], [ 122.0, 145.0, 122.0, 0.0, 0.0, 0.0 ], [ 122.0, 122.0, 145.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 59.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 59.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 59.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 29.3, -13.4, -13.4, 0.0, 0.0, 0.0 ], [ -13.4, 29.3, -13.4, 0.0, 0.0, 0.0 ], [ -13.4, -13.4, 29.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 129.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 129.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 129.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.93, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.33129, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.33129, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.33129 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19127, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Co1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.05261374, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24864.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24865", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24865" }, { "name": "ICSD", "value": "28924" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24865" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium cobalt(III) oxide" ], "chemicalFormula": "SmCoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.908895038923884, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.02048874503931, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4079060977500006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20933803650000016, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15770000000000017, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30046300000000004, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm1Co1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.69341849, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24865.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24866", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24866" }, { "name": "ICSD", "value": "59698" }, { "name": "ICSD", "value": "151789" }, { "name": "ICSD", "value": "151790" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24866" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium cobalt dioxide dibromide" ], "chemicalFormula": "Sr2Co(BrO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.8256404863685445, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.58289677049578, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.209806673928571, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 9.280595238170264e-05, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6307, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42856504285714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Co1Br2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.79713622, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24866.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24868", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24868" }, { "name": "ICSD", "value": "61612" }, { "name": "ICSD", "value": "69503" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24868" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt dichromium oxide", "Cochromite" ], "chemicalFormula": "Cr2CoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.925287577829923, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 153.01216804620066, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1283906242857142, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6060000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2853376214285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4Co2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.63773426, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24868.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24869", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24869" }, { "name": "ICSD", "value": "39573" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24869" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium hexanitrocobaltate(III)" ], "chemicalFormula": "Na3Co(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.444720212414633, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 274.3670300729548, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1753990286036369, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0679803336082605, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.531, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na3Co1N6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -133.54708205, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24869.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24871", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24871" }, { "name": "ICSD", "value": "26746" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24871" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium hexanitrocobaltate" ], "chemicalFormula": "K3Co(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4430315690166533, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 307.4037847999906, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2307350561036363, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04684747541830969, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6982999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm3", "name": "Space Group" }, { "scalars": 202, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K3Co1N6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.12260469, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24871.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24872", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24872" }, { "name": "ICSD", "value": "23965" }, { "name": "ICSD", "value": "61070" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24872" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dipotassium hexanitrocobaltate(II) - HT", "Dipotassium barium hexanitrocobaltate(II)" ], "chemicalFormula": "K2BaCo(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8760801196291914, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 317.83180307531416, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.320586878830909, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09821501381272668, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.04545479090909091, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm3", "name": "Space Group" }, { "scalars": 202, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K2Ba1Co1N6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -136.92725111, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24872.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24873", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24873" }, { "name": "ICSD", "value": "496" }, { "name": "ICSD", "value": "155489" }, { "name": "ICSD", "value": "155490" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24873" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Selenium(IV) cobaltate(II)", "Cobalt selenate(IV)" ], "chemicalFormula": "CoSeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.258550508923414, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.80226800345483, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3191681304687506, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5183, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.59194163, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co4Se4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.08449754, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24873.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24874", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24874" }, { "name": "ICSD", "value": "23116" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24874" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium lead hexanitrocobaltate(II)" ], "chemicalFormula": "Rb2CoPb(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7946280473650793, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 312.05516600097445, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1460087729218187, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06988055360220446, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04545455, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm3", "name": "Space Group" }, { "scalars": 202, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb2Co1Pb1N6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.59282063, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24874.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24875", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24875" }, { "name": "ICSD", "value": "172048" }, { "name": "ICSD", "value": "23659" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24875" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium cobalt oxide", "Perovskite", "Holmium cobalt(III) oxide" ], "chemicalFormula": "HoCoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.238011958841053, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 219.19703984057773, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.680379372250001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01187469137499253, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39918922, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho4Co4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -143.67164177, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24875.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24876", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24876" }, { "name": "ICSD", "value": "31386" }, { "name": "ICSD", "value": "24035" }, { "name": "ICSD", "value": "38015" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24876" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt borate" ], "chemicalFormula": "Co3(BO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.556149284554904, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 214.60777187095826, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0361979487121213, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023238233787875373, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1624, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8181817954545455, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co6B4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.72573966, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24876.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24877", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24877" }, { "name": "ICSD", "value": "90969" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24877" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium cobaltate(III)" ], "chemicalFormula": "SmCoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.4762572636256825, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 228.58623526215555, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.617244134250001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.399775755, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm4Co4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -142.96043469, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24877.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24878", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24878" }, { "name": "ICSD", "value": "155834" }, { "name": "ICSD", "value": "155835" }, { "name": "ICSD", "value": "155836" }, { "name": "ICSD", "value": "155837" }, { "name": "ICSD", "value": "155838" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24878" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium cobaltate(III)" ], "chemicalFormula": "YCoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.150847988542162, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 211.4800223381808, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6392125737499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023529970999991434, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4118999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y4Co4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -150.40032884, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24878.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24879", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24879" }, { "name": "ICSD", "value": "96377" }, { "name": "ICSD", "value": "96378" }, { "name": "ICSD", "value": "96379" }, { "name": "ICSD", "value": "96380" }, { "name": "ICSD", "value": "96381" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24879" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium barium cobalt oxide (1/1/2/5.5)" ], "chemicalFormula": "Ba2Nd2Co4O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.616706154444993, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 244.6534387039792, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.343835709144736, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.054394462236853514, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0618000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6543205631578948, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmm", "name": "Space Group" }, { "scalars": 47, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Nd2Co4O11", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -125.42989539, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24879.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2488", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2488" }, { "name": "ICSD", "value": "79232" }, { "name": "ICSD", "value": "15692" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2488" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Osmium silicide", "Osmium silicide (1/1)" ], "chemicalFormula": "SiOs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.160493779159575, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 110.1847364972429, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3680521474999985, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01155505499999876, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5122, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 250.0, 191.0, 191.0, 0.0, 0.0, 0.0 ], [ 191.0, 250.0, 191.0, 0.0, 0.0, 0.0 ], [ 191.0, 191.0, 250.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 149.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 149.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 149.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.9, -5.2, -5.2, 0.0, 0.0, 0.0 ], [ -5.2, 11.9, -5.2, 0.0, 0.0, 0.0 ], [ -5.2, -5.2, 11.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 211.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 211.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 211.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.96, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 1.33807, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.33807, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1.33807 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.772535, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Si4Os4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.51557996, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2488.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24880", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24880" }, { "name": "ICSD", "value": "23425" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24880" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium cobalt germanate" ], "chemicalFormula": "Na2CoGeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6303566502256843, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 220.97208010236545, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9367910718750005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029928253125000026, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5370000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37500000625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmn2_1", "name": "Space Group" }, { "scalars": 31, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Co2Ge2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.82358698, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24880.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24881", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24881" }, { "name": "ICSD", "value": "23657" }, { "name": "ICSD", "value": "172046" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24881" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Perovskite", "Terbium cobalt(III) oxide", "Terbium cobalt oxide" ], "chemicalFormula": "TbCoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.336522073876647, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 211.82237320104977, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.660153377083334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008119692749997576, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3567999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.35e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Co4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -143.45275828, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24881.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24882", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24882" }, { "name": "ICSD", "value": "164906" }, { "name": "ICSD", "value": "164823" }, { "name": "ICSD", "value": "164824" }, { "name": "ICSD", "value": "164821" }, { "name": "ICSD", "value": "164822" }, { "name": "ICSD", "value": "153431" }, { "name": "ICSD", "value": "153432" }, { "name": "ICSD", "value": "153433" }, { "name": "ICSD", "value": "153434" }, { "name": "ICSD", "value": "82078" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24882" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium cobalt(III) oxide", "Neodymium cobaltate", "Neodymium cobaltate(III)" ], "chemicalFormula": "NdCoO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.183271110619791, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.25251665670172, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5911994422500007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007987083333311773, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39976596, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Co4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -142.63416963, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24882.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24883", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24883" }, { "name": "ICSD", "value": "155824" }, { "name": "ICSD", "value": "155825" }, { "name": "ICSD", "value": "155826" }, { "name": "ICSD", "value": "94045" }, { "name": "ICSD", "value": "94046" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24883" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium barium cobalt(III) oxide", "Diterbium dibarium tetracobalt(III) oxide - LT, insulating", "Diterbium dibarium tetracobalt(III) oxide - HT, metallic" ], "chemicalFormula": "Tb2Ba2Co4O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.032114983507467, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 237.13555108541976, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.351500929320176, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10055610111839375, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05410000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6390339105263158, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmm", "name": "Space Group" }, { "scalars": 47, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Tb2Co4O11", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -125.29528955, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24883.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24884", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24884" }, { "name": "ICSD", "value": "82403" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24884" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicobalt silicon bis(diphosphate(V))" ], "chemicalFormula": "Co2Si(P2O7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1540608466865465, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 519.9887718718026, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5438845359467117, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0023, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857142880952381, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Co4Si2P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -300.41027893, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24884.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24885", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24885" }, { "name": "ICSD", "value": "26814" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24885" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt catena-germanate" ], "chemicalFormula": "CoGeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.218443898579951, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 228.56261084029848, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8286889657499998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4632999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.601079515, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co4Ge4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.80790142, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24885.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24886", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24886" }, { "name": "ICSD", "value": "152326" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24886" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium cobaltouranate(VI)" ], "chemicalFormula": "Sr2UCoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.6695150761138216, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 282.9338330115235, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1457500722499985, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02574106700000023, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4171999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2981803, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4U2Co2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.51050127, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24886.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24887", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24887" }, { "name": "ICSD", "value": "50785" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24887" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium cobalt diphosphate(V)" ], "chemicalFormula": "Na2CoP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.89224511003758, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 640.4040035583012, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4893780860367056, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005416350486111554, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0335, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.249999975, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na8Co4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -312.70932945, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24887.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24888", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24888" }, { "name": "ICSD", "value": "74545" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24888" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium cobalt diarsenate(V)" ], "chemicalFormula": "SrCoAs2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.263983700990539, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 636.166723313304, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0932033862499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5917, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2727272636363636, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Co4As8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -275.5762845, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24888.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24889", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24889" }, { "name": "ICSD", "value": "92590" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24889" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricobalt tetrairon(III) hexakis(phosphate(V))" ], "chemicalFormula": "Fe4Co3(PO4)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.829298160933654, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 420.6346872132002, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3143152006370658, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03252452270265582, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7839, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7297297162162163, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe4Co3P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -258.27878936, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24889.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2489", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2489" }, { "name": "ICSD", "value": "619010" }, { "name": "ICSD", "value": "619011" }, { "name": "ICSD", "value": "619012" }, { "name": "ICSD", "value": "619013" }, { "name": "ICSD", "value": "619015" }, { "name": "ICSD", "value": "619017" }, { "name": "ICSD", "value": "619018" }, { "name": "ICSD", "value": "619020" }, { "name": "ICSD", "value": "619023" }, { "name": "ICSD", "value": "619025" }, { "name": "ICSD", "value": "619026" }, { "name": "ICSD", "value": "619027" }, { "name": "ICSD", "value": "24218" }, { "name": "ICSD", "value": "160448" }, { "name": "ICSD", "value": "44357" }, { "name": "ICSD", "value": "77560" }, { "name": "ICSD", "value": "168163" }, { "name": "ICSD", "value": "26476" }, { "name": "ICSD", "value": "618992" }, { "name": "ICSD", "value": "618997" }, { "name": "ICSD", "value": "619000" }, { "name": "ICSD", "value": "619002" }, { "name": "ICSD", "value": "619004" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2489" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium carbide (1/1)", "Uranium carbide" ], "chemicalFormula": "UC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.800246839655514, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 30.086454903369336, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.12233779687499968, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.76448747, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2489.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24890", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24890" }, { "name": "ICSD", "value": "59369" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24890" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasodium heptacobalt hexakis(phosphate(V))" ], "chemicalFormula": "Na4Co7(PO4)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6664601881060306, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 486.5590900528745, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.298690791306621, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02079133121951582, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3581000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5121951268292683, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cm", "name": "Space Group" }, { "scalars": 8, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Co7P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -270.17900798, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24890.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24891", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24891" }, { "name": "ICSD", "value": "74977" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24891" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilutetium barium cobalt oxide" ], "chemicalFormula": "BaLu2CoO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.607554201468988, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 483.2103647317345, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.23306048263889, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00926308643518503, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9953000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333333305555556, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Lu8Co4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -265.91521353, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24891.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24892", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24892" }, { "name": "ICSD", "value": "403080" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24892" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentacobalt arsenium decaoxodicobaltoarsenate(V)dioxide" ], "chemicalFormula": "Co7(AsO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.395158169879148, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 464.36378375230987, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5187164835714289, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7673000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000000142857144, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co14As4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -257.32107249, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24892.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24893", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24893" }, { "name": "ICSD", "value": "92591" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24893" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricobalt tetrachromium hexakis(phosphate(V))" ], "chemicalFormula": "Cr4Co3(PO4)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8097327553589526, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 416.084471785714, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4494275452316603, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009125152432430284, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0835999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5675675837837838, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cr4Co3P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -270.86805055, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24893.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24894", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24894" }, { "name": "ICSD", "value": "69578" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24894" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium cobalt diphosphate" ], "chemicalFormula": "SrCoP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6696556524464343, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 580.1055949102129, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7904663288582254, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0355, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.272727275, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Co4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -312.23274099, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24894.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24896", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24896" }, { "name": "ICSD", "value": "153697" }, { "name": "ICSD", "value": "153698" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24896" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium cobalt oxide (5/5/14) - 5H", "Barium cobalt oxide (5/5/14) - 5H, LT" ], "chemicalFormula": "Ba5Co5O14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.887008695141039, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 339.97490671820077, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.103723188020833, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006302534791660541, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45894849583333336, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba5Co5O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -145.5690297, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24896.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24897", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24897" }, { "name": "ICSD", "value": "15904" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24897" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium oxide (3/1)" ], "chemicalFormula": "Cr3O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.020373893289934, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0724924415262, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7929801259375004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7716479241666665, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7897865625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr6O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.87596639, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24897.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24898", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24898" }, { "name": "ICSD", "value": "24793" }, { "name": "ICSD", "value": "20314" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24898" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tungsten dichromium(IV) oxide", "Chromium hexaoxotungstate" ], "chemicalFormula": "Cr2WO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.461374649123228, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 197.28381773356136, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2967801024999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4806, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4W2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.85933309, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24898.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24899", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24899" }, { "name": "ICSD", "value": "245275" }, { "name": "ICSD", "value": "43451" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24899" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury dichromate(III)", "Mercury(II) dichromate(III)" ], "chemicalFormula": "Cr2HgO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.0609277686458825, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 173.35996725874188, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8838851242857138, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2575000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8571303357142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4Hg2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.34989703, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24899.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-249", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-249" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-249" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "chemicalFormula": "HfAl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.963277973118283, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 76.13140818042805, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.40458447750000026, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001491287499999494, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 207.0, 55.0, 97.0, 0.0, 0.0, 0.0 ], [ 55.0, 228.0, 67.0, 0.0, 0.0, 0.0 ], [ 97.0, 67.0, 182.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 68.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 122.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 67.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.5, -0.6, -3.2, 0.0, 0.0, 0.0 ], [ -0.6, 5.0, -1.5, 0.0, 0.0, 0.0 ], [ -3.2, -1.5, 7.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.51, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf2Al2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.0224806, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-249.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2490", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2490" }, { "name": "ICSD", "value": "77088" }, { "name": "ICSD", "value": "635039" }, { "name": "ICSD", "value": "635035" }, { "name": "ICSD", "value": "635040" }, { "name": "ICSD", "value": "635041" }, { "name": "ICSD", "value": "67785" }, { "name": "ICSD", "value": "53963" }, { "name": "ICSD", "value": "41676" }, { "name": "ICSD", "value": "103795" }, { "name": "ICSD", "value": "635030" }, { "name": "ICSD", "value": "635033" }, { "name": "ICSD", "value": "635032" }, { "name": "ICSD", "value": "57305" }, { "name": "ICSD", "value": "635034" }, { "name": "ICSD", "value": "77087" }, { "name": "ICSD", "value": "635036" }, { "name": "ICSD", "value": "600511" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2490" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Gallium phosphide" ], "chemicalFormula": "GaP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.006312327144097, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 41.73685895299886, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.411637756547619, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5928, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 125.0, 52.0, 52.0, 0.0, 0.0, 0.0 ], [ 52.0, 125.0, 52.0, 0.0, 0.0, 0.0 ], [ 52.0, 52.0, 125.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 65.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 65.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 65.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.5, -3.1, -3.1, 0.0, 0.0, 0.0 ], [ -3.1, 10.5, -3.1, 0.0, 0.0, 0.0 ], [ -3.1, -3.1, 10.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.20402333, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.20402333, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.20402333 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.117793, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Ga1P1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.25928642, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2490.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24900", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24900" }, { "name": "ICSD", "value": "171121" }, { "name": "ICSD", "value": "43269" }, { "name": "ICSD", "value": "44526" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24900" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron chromium oxide", "Chromite", "Iron dichromium oxide" ], "chemicalFormula": "Cr2FeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.765359974351617, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 155.99509765254328, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.084565087142857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06994584500000123, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4293407142857144, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4Fe2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -105.00809391, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24900.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24901", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24901" }, { "name": "ICSD", "value": "201562" }, { "name": "ICSD", "value": "710043" }, { "name": "ICSD", "value": "29269" }, { "name": "ICSD", "value": "34831" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24901" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilead chromate oxide", "Dilead oxide chromate", "Dilead(II) oxide chromate(VI)", "Phoenicochroite" ], "chemicalFormula": "CrPb2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.61790434621205, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 274.1976798849227, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.71993422140625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8217999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr2Pb4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -99.90301073, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24901.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24902", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24902" }, { "name": "ICSD", "value": "174404" }, { "name": "ICSD", "value": "174405" }, { "name": "ICSD", "value": "174406" }, { "name": "ICSD", "value": "160455" }, { "name": "ICSD", "value": "160456" }, { "name": "ICSD", "value": "160457" }, { "name": "ICSD", "value": "160458" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24902" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth chromate(III) - RT", "Bismuth chromate(III)", "Bismuth chromate(III) - LT" ], "chemicalFormula": "CrBiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.252031489161297, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 248.69731320254309, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9808475387500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023487813250000045, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2936999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.60000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4Bi4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -136.44868532, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24902.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24903", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24903" }, { "name": "ICSD", "value": "39847" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24903" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium phyllo-chromo(III)octaphosphate(V)" ], "chemicalFormula": "Na3CrP8O23", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7320213713463932, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1791.1840467737861, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.623959968743197, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4952, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08571428357142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_132", "name": "Space Group" }, { "scalars": 213, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "432", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na12Cr4P32O92", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -976.03448983, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24903.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24905", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24905" }, { "name": "ICSD", "value": "28318" }, { "name": "ICSD", "value": "4086" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24905" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium oxide chloride" ], "chemicalFormula": "CrClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.344828264498062, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 102.71394940801035, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.001880123169999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8896000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.99999995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr2Cl2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.23656905, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24905.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24906", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24906" }, { "name": "ICSD", "value": "274" }, { "name": "ICSD", "value": "275" }, { "name": "ICSD", "value": "15133" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24906" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(VI) dichromate(III)", "Dichromium uranium(VI) oxide" ], "chemicalFormula": "UCr2O6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.96164857923562, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 104.47886232062123, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.901246646944445, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017026679444445136, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0302000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666567111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31m", "name": "Space Group" }, { "scalars": 162, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Cr2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.05609615, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24906.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24908", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24908" }, { "name": "ICSD", "value": "51905" }, { "name": "ICSD", "value": "96407" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24908" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium chromate(V)" ], "chemicalFormula": "TmCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.991459207606802, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 157.93611133444446, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8044386858333348, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21420000000000017, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666669999999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm2Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.73020071, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24908.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24909", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24909" }, { "name": "ICSD", "value": "245840" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24909" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium chromate(IV) (1/1)" ], "chemicalFormula": "CaCrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.227063042489555, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 220.1012888296075, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.62731138025, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05458263633333793, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6156999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.399983245, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4Cr4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.84210411, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24909.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2491", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2491" }, { "name": "ICSD", "value": "53418" }, { "name": "ICSD", "value": "600371" }, { "name": "ICSD", "value": "631110" }, { "name": "ICSD", "value": "631118" }, { "name": "ICSD", "value": "631103" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2491" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium selenide (1/1)" ], "chemicalFormula": "ErSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.789941137053711, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 46.51410358895111, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.686362049296875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Se1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.43187941, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2491.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24910", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24910" }, { "name": "ICSD", "value": "174433" }, { "name": "ICSD", "value": "260079" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24910" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium chromium digermanate" ], "chemicalFormula": "NaCr(GeO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.382352006642586, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 239.67303702997765, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2193970362499984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6628000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29996937, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2Cr2Ge4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -131.55458756, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24910.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24912", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24912" }, { "name": "ICSD", "value": "51704" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24912" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trichromium borate" ], "chemicalFormula": "Cr3BO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.497652119309687, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 388.0980356376846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.466734575916668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01795468999999983, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6019999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.89999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr12B4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -318.48786258, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24912.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24913", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24913" }, { "name": "ICSD", "value": "160196" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24913" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead chromate(IV)" ], "chemicalFormula": "CrPbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.483061456700078, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.132546965866624, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7496728627499998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15126099050000796, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18080000000000052, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39872556000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr1Pb1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.7737767, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24913.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24914", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24914" }, { "name": "ICSD", "value": "245834" }, { "name": "ICSD", "value": "108903" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24914" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium chromate(IV)", "Strontium chromate(IV) (1/1)" ], "chemicalFormula": "SrCrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.2795079360439185, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 59.00944767205266, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5571069927500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09598584925000253, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.031199999999999672, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39964792, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr1Cr1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.79476075, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24914.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24915", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24915" }, { "name": "ICSD", "value": "28931" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24915" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium chromium oxide" ], "chemicalFormula": "CeCrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.687747250760629, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 59.61835630639883, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9548994647500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20017280184848474, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01130000000000031, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.80000046, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Cr1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.0400689, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24915.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24916", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24916" }, { "name": "ICSD", "value": "26982" }, { "name": "ICSD", "value": "51903" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24916" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium(II) chromate", "Gadolinium chromate(V)" ], "chemicalFormula": "GdCrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.364294087768288, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 169.16738394438556, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.755997689166667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6165, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.33333335, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2Cr2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.38831663, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24916.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24917", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24917" }, { "name": "ICSD", "value": "24794" }, { "name": "ICSD", "value": "93212" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24917" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dichromium tellurate" ], "chemicalFormula": "Cr2TeO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.529833734405002, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 196.7414018224296, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0195359330555567, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3564999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr4Te2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -123.93755312, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24917.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24919", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24919" }, { "name": "ICSD", "value": "14233" }, { "name": "ICSD", "value": "14234" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24919" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver bismuth dichromate" ], "chemicalFormula": "Cr4AgBiO14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.020677422327995, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 309.26440066964904, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5597823438749991, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9911999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4", "name": "Space Group" }, { "scalars": 79, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cr4Ag1Bi1O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.67759854, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24919.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24920", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24920" }, { "name": "ICSD", "value": "1972" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24920" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilithium chromate(VI)" ], "chemicalFormula": "Li2CrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3281832108779548, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 555.7904216501756, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1073807104761904, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6021, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li12Cr6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -258.76729841, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24920.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24921", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24921" }, { "name": "ICSD", "value": "401129" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24921" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium chromium diphosphate(V)" ], "chemicalFormula": "TlCrP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.63261135739209, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 616.9890600924518, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.500104067494588, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.791, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2727272681818182, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tl4Cr4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -311.74574647, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24921.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24922", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24922" }, { "name": "ICSD", "value": "84318" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24922" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium chromium diphosphate(V)" ], "chemicalFormula": "KCrP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9350582637875826, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 599.7911001157656, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.697566594085498, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8453999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2727273, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Cr4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -315.36283068, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24922.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24925", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24925" }, { "name": "ICSD", "value": "31291" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24925" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium chromium diphosphate(V)" ], "chemicalFormula": "NaCrP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1248471436261918, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 529.122347450118, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6640031029491342, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7103, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2727272727272727, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Cr4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -314.74186369, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24925.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24926", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24926" }, { "name": "ICSD", "value": "9399" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24926" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium chromate" ], "chemicalFormula": "Tl2CrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.400185136116092, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 544.5998100451388, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5327523032142858, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5156, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl8Cr4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.08475879, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24926.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24927", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24927" }, { "name": "ICSD", "value": "64754" }, { "name": "ICSD", "value": "1372" }, { "name": "ICSD", "value": "1373" }, { "name": "ICSD", "value": "88574" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24927" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Chromium oxide deuteriooxide - alpha", "Hydrogen chromium dioxide - alpha", "Chromium oxide hydroxide - alpha", "Grimaldiite, deuterated", "Grimaldiite" ], "chemicalFormula": "CrHO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.878272679674604, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 36.395203708930154, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.020848257780001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9692, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.749999975, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 0.15131, -0.0354 ], [ -0.0354, 0.0354, 0.0, 0.15131, 0.0, 0.0 ], [ 1.19051, 1.19051, 4.23353, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 4.23353, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Cr1H1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.41516079, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24927.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24928", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24928" }, { "name": "ICSD", "value": "162408" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24928" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium cadmium dichromate dihydrate" ], "chemicalFormula": "K2Cr2Cd(H2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.923798421346013, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 260.4713057457713, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7464607119463162, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K2Cr2Cd1H4O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.83732515, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24928.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24929", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24929" }, { "name": "ICSD", "value": "80186" }, { "name": "ICSD", "value": "80187" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24929" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diammonium diamminecadmium dichromate - LT" ], "chemicalFormula": "Cr2CdH14(NO2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.383639105867908, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 288.78270970429924, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0860188889724132, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1564819038013816, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8216, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Cr2Cd1H14N4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -158.69211577, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24929.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2493", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2493" }, { "name": "ICSD", "value": "76480" }, { "name": "ICSD", "value": "621553" }, { "name": "ICSD", "value": "621546" }, { "name": "ICSD", "value": "621547" }, { "name": "ICSD", "value": "621548" }, { "name": "ICSD", "value": "621549" }, { "name": "ICSD", "value": "621550" }, { "name": "ICSD", "value": "621551" }, { "name": "ICSD", "value": "52881" }, { "name": "ICSD", "value": "169198" }, { "name": "ICSD", "value": "621558" }, { "name": "ICSD", "value": "621559" }, { "name": "ICSD", "value": "169213" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2493" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cerium nitride" ], "chemicalFormula": "CeN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.942472081942446, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 32.22255480651512, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6836668911900006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15102695, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 259.0, 90.0, 90.0, 0.0, -0.0, 0.0 ], [ 90.0, 259.0, 90.0, 0.0, 0.0, -0.0 ], [ 90.0, 90.0, 259.0, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 71.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 71.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 71.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.7, -1.2, -1.2, 0.0, 0.0, -0.0 ], [ -1.2, 4.7, -1.2, -0.0, 0.0, 0.0 ], [ -1.2, -1.2, 4.7, 0.0, -0.0, -0.0 ], [ 0.0, -0.0, 0.0, 14.0, -0.0, -0.0 ], [ 0.0, 0.0, -0.0, -0.0, 14.0, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, -0.0, 14.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ce1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.26010853, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2493.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24931", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24931" }, { "name": "ICSD", "value": "157323" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24931" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium ferro(III)ferrate(II)" ], "chemicalFormula": "In(FeO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.534630320381211, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 87.15954411481476, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8130445235714288, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0672538886607148, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2928662857142859, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In1Fe2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.80188433, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24931.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24932", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24932" }, { "name": "ICSD", "value": "260118" }, { "name": "ICSD", "value": "417303" }, { "name": "ICSD", "value": "180497" }, { "name": "ICSD", "value": "180495" }, { "name": "ICSD", "value": "180496" }, { "name": "ICSD", "value": "246424" }, { "name": "ICSD", "value": "180498" }, { "name": "ICSD", "value": "15299" }, { "name": "ICSD", "value": "180500" }, { "name": "ICSD", "value": "180501" }, { "name": "ICSD", "value": "160918" }, { "name": "ICSD", "value": "260119" }, { "name": "ICSD", "value": "417304" }, { "name": "ICSD", "value": "417305" }, { "name": "ICSD", "value": "417306" }, { "name": "ICSD", "value": "417307" }, { "name": "ICSD", "value": "417308" }, { "name": "ICSD", "value": "417309" }, { "name": "ICSD", "value": "417310" }, { "name": "ICSD", "value": "417311" }, { "name": "ICSD", "value": "417312" }, { "name": "ICSD", "value": "180502" }, { "name": "ICSD", "value": "181403" }, { "name": "ICSD", "value": "168740" }, { "name": "ICSD", "value": "158760" }, { "name": "ICSD", "value": "180506" }, { "name": "ICSD", "value": "181982" }, { "name": "ICSD", "value": "97591" }, { "name": "ICSD", "value": "109370" }, { "name": "ICSD", "value": "75324" }, { "name": "ICSD", "value": "180503" }, { "name": "ICSD", "value": "245827" }, { "name": "ICSD", "value": "169801" }, { "name": "ICSD", "value": "51664" }, { "name": "ICSD", "value": "180504" }, { "name": "ICSD", "value": "181983" }, { "name": "ICSD", "value": "181984" }, { "name": "ICSD", "value": "163687" }, { "name": "ICSD", "value": "163688" }, { "name": "ICSD", "value": "154394" }, { "name": "ICSD", "value": "157424" }, { "name": "ICSD", "value": "180499" }, { "name": "ICSD", "value": "180505" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24932" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Bismuth trioxoferrate", "Bismuth ferrate - alpha, nanocrystalline", "Bismuth ferrate(III)", "Bismuth iron(III) oxide", "Bismuth ferrate" ], "chemicalFormula": "FeBiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.022552218147204, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 129.49887992808928, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7524546467500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02032225524999909, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9066, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999999300000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3c", "name": "Space Group" }, { "scalars": 161, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 222.0, 116.0, 53.0, 16.0, 0.0, 0.0 ], [ 116.0, 222.0, 53.0, -16.0, -0.0, 0.0 ], [ 53.0, 53.0, 144.0, 0.0, -0.0, 0.0 ], [ 16.0, -16.0, 0.0, 45.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, 45.0, 16.0 ], [ 0.0, 0.0, 0.0, -0.0, 16.0, 53.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.0, -3.7, -1.2, -3.9, 0.0, -0.0 ], [ -3.7, 7.0, -1.2, 3.9, 0.0, -0.0 ], [ -1.2, -1.2, 7.8, -0.0, 0.0, 0.0 ], [ -3.9, 3.9, -0.0, 25.3, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 25.3, -7.9 ], [ -0.0, -0.0, 0.0, 0.0, -7.9, 21.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 104.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.87, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 1.0, -1.16667 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -2.399035, -1.21995 ], [ -1.21995, 1.21995, 0.0, -2.399035, 0.0, 0.0 ], [ -2.27945, -2.27945, -2.95354, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 3.133435, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Fe2Bi2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.14536152, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24932.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24934", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24934" }, { "name": "ICSD", "value": "71010" }, { "name": "ICSD", "value": "80469" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24934" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium ferrate(III)", "Indium iron(III) trioxide" ], "chemicalFormula": "InFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.877028143473413, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.56429959104135, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9235655177499993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.032909108125001474, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2548000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.99885693, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In2Fe2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.53426637, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24934.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24935", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24935" }, { "name": "ICSD", "value": "33258" }, { "name": "ICSD", "value": "99941" }, { "name": "ICSD", "value": "99942" }, { "name": "ICSD", "value": "69871" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24935" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium pentaoxodichloroferrate(III)", "Tristrontium diiron(III) pentaoxide dichloride", "Tristrontium pentaoxodichlorodiferrate(III)" ], "chemicalFormula": "Sr3Fe2Cl2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.4826202379207025, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 194.6484670450123, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6033892935641667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007312432291667115, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0836999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.833333025, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr3Fe2Cl2O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.42249168, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24935.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24936", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24936" }, { "name": "ICSD", "value": "69872" }, { "name": "ICSD", "value": "99944" }, { "name": "ICSD", "value": "99943" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24936" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium pentaoxodibromodiferrate(III)", "Tristrontium diiron(III) pentaoxide dibromide" ], "chemicalFormula": "Sr3Fe2Br2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.747681215465068, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 214.87550290611145, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.419795878020834, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006950198593747459, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8333382, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr3Fe2Br2O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.9696983, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24936.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24938", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24938" }, { "name": "ICSD", "value": "37011" }, { "name": "ICSD", "value": "1838" }, { "name": "ICSD", "value": "1943" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24938" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium strontium tetrairon(III) oxide", "Barium strontium tetraferrate(III)" ], "chemicalFormula": "BaSr(FeO2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.349906956463856, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 220.00595730312332, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.247827280714286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010850775714287053, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8198999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4285713285714288, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31m", "name": "Space Group" }, { "scalars": 162, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Sr1Fe4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.85835655, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24938.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24939", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24939" }, { "name": "ICSD", "value": "33763" }, { "name": "ICSD", "value": "33764" }, { "name": "ICSD", "value": "33765" }, { "name": "ICSD", "value": "33766" }, { "name": "ICSD", "value": "33767" }, { "name": "ICSD", "value": "33770" }, { "name": "ICSD", "value": "33771" }, { "name": "ICSD", "value": "33772" }, { "name": "ICSD", "value": "27117" }, { "name": "ICSD", "value": "68984" }, { "name": "ICSD", "value": "158330" }, { "name": "ICSD", "value": "27804" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24939" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium ferrate(III)", "Sodium iron(III) oxide - beta, HT", "Sodium ferrate(III) - beta, HT", "Sodium ferrate(III) - beta" ], "chemicalFormula": "NaFeO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2078990320255056, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 229.48784073990353, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8890972374999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04738291937499994, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0607999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.24999991875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4Fe4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.25496869, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24939.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24940", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24940" }, { "name": "ICSD", "value": "619857" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24940" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium diiron(III) oxide" ], "chemicalFormula": "Cd(FeO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.530885150142362, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 172.99181790939804, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7695577171428565, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8014, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4283547, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cd2Fe4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.38053221, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24940.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24941", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24941" }, { "name": "ICSD", "value": "158834" }, { "name": "ICSD", "value": "52387" }, { "name": "ICSD", "value": "246894" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24941" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trevorite", "Nickel diiron(III) tetraoxide", "Nickel diiron(III) oxide", "Nickel diiron oxide" ], "chemicalFormula": "Fe2NiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.074744717344402, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 153.38654238614293, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3765268721428572, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28218321785714373, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00140000000000029, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7142855714285716, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe4Ni2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -83.27566854, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24941.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24942", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24942" }, { "name": "ICSD", "value": "20618" }, { "name": "ICSD", "value": "28027" }, { "name": "ICSD", "value": "22342" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24942" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Bismuth ferrate(III)", "Bismuth iron(III) oxide" ], "chemicalFormula": "FeBiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.684931622797743, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 67.59406442424856, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.71579830875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05697859324999932, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9309000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.00000004, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 183.0, 76.0, 32.0, -20.0, 0.0, -0.0 ], [ 76.0, 183.0, 32.0, 20.0, -0.0, -0.0 ], [ 32.0, 32.0, 147.0, 0.0, -0.0, -0.0 ], [ -20.0, 20.0, 0.0, 8.0, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, 8.0, -20.0 ], [ -0.0, -0.0, -0.0, -0.0, -20.0, 53.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 43.5, -39.4, -0.9, 196.4, 0.0, 0.0 ], [ -39.4, 43.5, -0.9, -196.4, 0.0, 0.0 ], [ -0.9, -0.9, 7.2, -0.0, 0.0, -0.0 ], [ 196.4, -196.4, -0.0, 1049.9, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 1049.9, 392.9 ], [ 0.0, 0.0, -0.0, 0.0, 392.9, 165.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 90.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 1.0, 0.8 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -3.365015, 0.953535 ], [ 0.953535, -0.953535, 0.0, -3.365015, 0.0, 0.0 ], [ -1.80061, -1.80061, -1.80937, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 2.862757, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Fe1Bi1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.88939907, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24942.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24943", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24943" }, { "name": "ICSD", "value": "22052" }, { "name": "ICSD", "value": "26004" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24943" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yavapaiite", "Potassium iron(III) sulfate(VI)", "Iron(III) potassium sulfate(VI)" ], "chemicalFormula": "KFe(SO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.746229918585385, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 173.57920908844963, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.164416402343749, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1547, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41951924166666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K1Fe1S2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.59465798, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24943.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24944", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24944" }, { "name": "ICSD", "value": "163457" }, { "name": "ICSD", "value": "163458" }, { "name": "ICSD", "value": "422002" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24944" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium iron arsenide oxide", "Samarium iron arsenide oxide - LT" ], "chemicalFormula": "SmFeAsO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.639665357872247, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 148.61872122999824, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7761561515624997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16059733531250053, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2763, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9399161, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sm2Fe2As2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.88413182, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24944.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24945", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24945" }, { "name": "ICSD", "value": "163496" }, { "name": "ICSD", "value": "163497" }, { "name": "ICSD", "value": "163498" }, { "name": "ICSD", "value": "421998" }, { "name": "ICSD", "value": "180440" }, { "name": "ICSD", "value": "180434" }, { "name": "ICSD", "value": "180435" }, { "name": "ICSD", "value": "180436" }, { "name": "ICSD", "value": "180437" }, { "name": "ICSD", "value": "180438" }, { "name": "ICSD", "value": "180439" }, { "name": "ICSD", "value": "173432" }, { "name": "ICSD", "value": "602489" }, { "name": "ICSD", "value": "163835" }, { "name": "ICSD", "value": "163868" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24945" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum iron oxide arsenide", "Lanthanum iron arsenide oxide - RT", "Lanthanum iron arsenide oxide - nonmagnetic", "Lanthanum iron arsenide oxide - AFM-S", "Lanthanum iron arsenide oxide", "Iron lanthanum arsenide oxide", "Lanthanum iron arsenide oxide - LT", "Lanthanum iron arsenide oxide - AFM-G" ], "chemicalFormula": "LaFeAsO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.96979073705245, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 317.8460454970659, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8519982665624992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09940458145833375, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017699999999999605, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.97012799375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La4Fe4As4O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -107.81241181, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24945.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24946", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24946" }, { "name": "ICSD", "value": "246245" }, { "name": "ICSD", "value": "173438" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24946" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium ferrate(II)", "Calcium iron(II) oxide" ], "chemicalFormula": "CaFeO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.1082145548583835, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.41189580430773, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4210819531249994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07494506625000064, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4242999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000298125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 162.0, 21.0, 21.0, 0.0, 0.0, 0.0 ], [ 21.0, 265.0, 146.0, 0.0, 0.0, 0.0 ], [ 21.0, 146.0, 265.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 134.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 22.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.3, -0.3, -0.3, 0.0, 0.0, 0.0 ], [ -0.3, 5.4, -3.0, 0.0, 0.0, 0.0 ], [ -0.3, -3.0, 5.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 44.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 44.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca2Fe2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.75506582, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24946.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24947", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24947" }, { "name": "ICSD", "value": "164176" }, { "name": "ICSD", "value": "281204" }, { "name": "ICSD", "value": "281205" }, { "name": "ICSD", "value": "281206" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24947" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium barium iron iron(III) oxide - MV class II", "Yttrium barium iron iron(III) oxide - MV class III", "Yttrium barium iron iron(III) oxide - MV class I", "Yttrium barium iron iron(III) oxide - HT, valence-mixed" ], "chemicalFormula": "BaYFe2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.745899564088136, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 120.77694172045871, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6594703640277775, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016384128253967845, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09109999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000070222222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Y1Fe2O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.95251409, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24947.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24948", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24948" }, { "name": "ICSD", "value": "75550" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24948" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Rubidium iron(III) bis(selenate(VI))" ], "chemicalFormula": "RbFe(SeO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.328581673944031, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 213.13243646516477, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4832919447656245, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2159, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.414418175, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P321", "name": "Space Group" }, { "scalars": 150, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 0.0, 0.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.025005, -0.025005, 0.0, -0.08272, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.08272, -0.025005 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025005, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Rb1Fe1Se2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.33779743, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24948.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24949", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24949" }, { "name": "ICSD", "value": "73978" }, { "name": "ICSD", "value": "62717" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24949" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron(III) arsenate(V)", "Iron(III) arsenate" ], "chemicalFormula": "FeAsO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.086388445493108, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 316.57639877493506, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7728861599999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002239643888895415, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3256, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8364554083333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe4As4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.82547336, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24949.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2495", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2495" }, { "name": "ICSD", "value": "649248" }, { "name": "ICSD", "value": "649252" }, { "name": "ICSD", "value": "649254" }, { "name": "ICSD", "value": "649256" }, { "name": "ICSD", "value": "649257" }, { "name": "ICSD", "value": "77930" }, { "name": "ICSD", "value": "649263" }, { "name": "ICSD", "value": "649266" }, { "name": "ICSD", "value": "649270" }, { "name": "ICSD", "value": "649271" }, { "name": "ICSD", "value": "29400" }, { "name": "ICSD", "value": "600633" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2495" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium(II) sulfide", "Praseodymium sulfide (1/1)" ], "chemicalFormula": "PrS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.865214399437857, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.97140974438029, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3540302370312505, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.15e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr1S1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.95089093, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2495.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24950", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24950" }, { "name": "ICSD", "value": "79277" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24950" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium triiron tetrakis(titanate)", "Perovskite-(Ca,Fe)" ], "chemicalFormula": "CaTi4(FeO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.563884584679512, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 215.0582539659673, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.975745835083335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02834993506250605, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6248, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5944701099999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca1Ti4Fe3O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -161.0891133, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24950.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24951", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24951" }, { "name": "ICSD", "value": "27284" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24951" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium iron(III) oxide" ], "chemicalFormula": "YbFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.532775208162425, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 215.53378306800235, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5326915012499986, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.799902205, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Fe4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.47937685, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24951.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24952", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24952" }, { "name": "ICSD", "value": "22311" }, { "name": "ICSD", "value": "84412" }, { "name": "ICSD", "value": "27279" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24952" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium ferrate(III)", "Terbium iron(III) oxide" ], "chemicalFormula": "TbFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.44050357314755, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.5741253667061, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9598054930833326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5513, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.000000095, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Fe4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.41363494, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24952.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24953", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24953" }, { "name": "ICSD", "value": "27280" }, { "name": "ICSD", "value": "280091" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24953" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium iron(III) oxide" ], "chemicalFormula": "DyFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.594705281028909, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.93767622475502, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.966685543249999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5602999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.00000012, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4Fe4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.44136521, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24953.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24954", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24954" }, { "name": "ICSD", "value": "26209" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24954" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium iron boron alumosilicate fluoride *", "Buergerite" ], "chemicalFormula": "NaAl6Fe3Si6B3O30F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.221776662399007, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 542.3877513019526, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0484784755738006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015379188759940376, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5556, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.300000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 7, "name": "Number of Elements" }, { "scalars": "Na1Al6Fe3Si6B3O30F1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -374.41430638, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24954.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24955", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24955" }, { "name": "ICSD", "value": "91064" }, { "name": "ICSD", "value": "163169" }, { "name": "ICSD", "value": "249009" }, { "name": "ICSD", "value": "249007" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24955" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium iron oxide (4/4/11)", "Strontium iron oxide (1/1/2.75)" ], "chemicalFormula": "Sr4Fe4O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.156531439927773, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 241.47254220205477, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4139404928289467, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004254656201340801, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9485650105263158, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4Fe4O11", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -122.07843015, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24955.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24956", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24956" }, { "name": "ICSD", "value": "27282" }, { "name": "ICSD", "value": "16782" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24956" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium iron(III) oxide" ], "chemicalFormula": "ErFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.845123941771561, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 229.53149396238544, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9767111752499984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0024746123750016835, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5703, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000000999999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Fe4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.52381873, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24956.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24958", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24958" }, { "name": "ICSD", "value": "260210" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24958" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasodium diiron tris(phosphate)" ], "chemicalFormula": "Na4Fe2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.192736745007881, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 508.20234333202393, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5052508921088448, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01661943773805863, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1445000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4285714428571429, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na8Fe4P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -272.66423859, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24958.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2496", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2496" }, { "name": "ICSD", "value": "62352" }, { "name": "ICSD", "value": "627107" }, { "name": "ICSD", "value": "627108" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2496" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium tin (8/46)", "Cesium stannide (4/23)", "Cesium tin (4/23)" ], "chemicalFormula": "Cs4Sn23", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.24861678821058, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2064.0096823653967, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17438400259259176, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cs8Sn46", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -200.70166528, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2496.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24960", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24960" }, { "name": "ICSD", "value": "27281" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24960" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium iron(III) oxide" ], "chemicalFormula": "HoFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.729067440906736, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.97683869701783, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9716502482499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5675, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.00000011, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho4Fe4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.46489363, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24960.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24961", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24961" }, { "name": "ICSD", "value": "27285" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24961" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium iron(III) oxide" ], "chemicalFormula": "LuFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.258441937462775, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 224.2433583369277, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9913968312499994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02065493537499563, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5868000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu4Fe4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.64331021, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24961.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24964", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24964" }, { "name": "ICSD", "value": "173434" }, { "name": "ICSD", "value": "418603" }, { "name": "ICSD", "value": "418605" }, { "name": "ICSD", "value": "418606" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24964" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Strontium iron(II) oxide", "Strontium iron oxide" ], "chemicalFormula": "SrFeO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.010560521469742, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.150074802627906, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3900828131250007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010842954999999321, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39800000000000013, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.000253475, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 141.0, 34.0, 34.0, 0.0, 0.0, 0.0 ], [ 34.0, 224.0, 118.0, 0.0, 0.0, 0.0 ], [ 34.0, 118.0, 224.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 114.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 38.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 38.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.4, -0.7, -0.7, 0.0, 0.0, 0.0 ], [ -0.7, 6.2, -3.2, 0.0, 0.0, 0.0 ], [ -0.7, -3.2, 6.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 26.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 94.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr1Fe1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.43879301, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24964.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24966", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24966" }, { "name": "ICSD", "value": "83506" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24966" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum triiron(III) tetrakis(borate)" ], "chemicalFormula": "LaFe3(BO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.246470533767507, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 211.81736274948372, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6747387554583333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2811, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.749187825, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R32", "name": "Space Group" }, { "scalars": 155, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La1Fe3B4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.11759622, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24966.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24967", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24967" }, { "name": "ICSD", "value": "24795" }, { "name": "ICSD", "value": "93213" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24967" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diiron(III) tellurate", "Iron(III) hexaoxotellurate" ], "chemicalFormula": "Fe2TeO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.500815529942675, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 202.42675430629336, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7458592280555554, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2382, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1139433555555556, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe4Te2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -111.42126799, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24967.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24968", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24968" }, { "name": "ICSD", "value": "202188" }, { "name": "ICSD", "value": "202186" }, { "name": "ICSD", "value": "202187" }, { "name": "ICSD", "value": "49516" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24968" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron(III) chloride molybdate", "Iron(III) molybdate chloride" ], "chemicalFormula": "FeMoClO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.222117964474943, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 258.95171855309144, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8723640368942855, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2046, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.71428565, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe2Mo2Cl2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.70537626, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24968.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24969", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24969" }, { "name": "ICSD", "value": "93973" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24969" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diiron germanate", "Brunogeierite" ], "chemicalFormula": "Fe2GeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.3033711749490555, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 155.50774454796885, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9599071078571424, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4076999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1428675857142856, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe4Ge2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.46221187, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24969.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2497", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2497" }, { "name": "ICSD", "value": "636515" }, { "name": "ICSD", "value": "636518" }, { "name": "ICSD", "value": "636520" }, { "name": "ICSD", "value": "636521" }, { "name": "ICSD", "value": "636523" }, { "name": "ICSD", "value": "636498" }, { "name": "ICSD", "value": "104148" }, { "name": "ICSD", "value": "104149" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2497" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium zinc (1/1)" ], "chemicalFormula": "GdZn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.8865053443398585, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 46.88184683426315, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3467664424999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7745079, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd1Zn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.06536565, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2497.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24970", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24970" }, { "name": "ICSD", "value": "83473" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24970" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium iron(III) antimonate" ], "chemicalFormula": "Ca2FeSbO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.871998814916532, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 241.14452963052676, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6110636157500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1542, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.492382135, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca4Fe2Sb2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.71964524, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24970.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24971", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24971" }, { "name": "ICSD", "value": "99611" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24971" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium barium iron oxide (1/1/2/5)" ], "chemicalFormula": "BaDyFe2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.68761468125526, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 244.08646912749407, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6800750323611107, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007797289920635109, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8398999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9991811722222221, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmma", "name": "Space Group" }, { "scalars": 51, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Dy2Fe4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.53778353, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24971.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24972", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24972" }, { "name": "ICSD", "value": "161283" }, { "name": "ICSD", "value": "161284" }, { "name": "ICSD", "value": "161285" }, { "name": "ICSD", "value": "161286" }, { "name": "ICSD", "value": "161287" }, { "name": "ICSD", "value": "161288" }, { "name": "ICSD", "value": "201097" }, { "name": "ICSD", "value": "161290" }, { "name": "ICSD", "value": "24791" }, { "name": "ICSD", "value": "161292" }, { "name": "ICSD", "value": "161293" }, { "name": "ICSD", "value": "161294" }, { "name": "ICSD", "value": "82136" }, { "name": "ICSD", "value": "415251" }, { "name": "ICSD", "value": "201101" }, { "name": "ICSD", "value": "66756" }, { "name": "ICSD", "value": "71194" }, { "name": "ICSD", "value": "96069" }, { "name": "ICSD", "value": "170915" }, { "name": "ICSD", "value": "201096" }, { "name": "ICSD", "value": "56372" }, { "name": "ICSD", "value": "161289" }, { "name": "ICSD", "value": "82902" }, { "name": "ICSD", "value": "201098" }, { "name": "ICSD", "value": "82135" }, { "name": "ICSD", "value": "15840" }, { "name": "ICSD", "value": "161291" }, { "name": "ICSD", "value": "24004" }, { "name": "ICSD", "value": "41541" }, { "name": "ICSD", "value": "96070" }, { "name": "ICSD", "value": "96071" }, { "name": "ICSD", "value": "96072" }, { "name": "ICSD", "value": "43465" }, { "name": "ICSD", "value": "96074" }, { "name": "ICSD", "value": "96075" }, { "name": "ICSD", "value": "96076" }, { "name": "ICSD", "value": "40142" }, { "name": "ICSD", "value": "154191" }, { "name": "ICSD", "value": "173653" }, { "name": "ICSD", "value": "82134" }, { "name": "ICSD", "value": "64599" }, { "name": "ICSD", "value": "82904" }, { "name": "ICSD", "value": "82137" }, { "name": "ICSD", "value": "245851" }, { "name": "ICSD", "value": "201099" }, { "name": "ICSD", "value": "81248" }, { "name": "ICSD", "value": "88417" }, { "name": "ICSD", "value": "88418" }, { "name": "ICSD", "value": "96073" }, { "name": "ICSD", "value": "22505" }, { "name": "ICSD", "value": "173655" }, { "name": "ICSD", "value": "33643" }, { "name": "ICSD", "value": "201100" }, { "name": "ICSD", "value": "154190" }, { "name": "ICSD", "value": "82903" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24972" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron(III) oxide", "Diiron(III) oxide - alpha", "Iron(III) oxide - alpha", "Iron(III) oxide - alpha HP1", "Diiron(III) oxide - alpha, mesoporous", "Hematite" ], "chemicalFormula": "Fe2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.03022578910827, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 105.4300472549721, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.885377636750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0003081789999939133, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5284000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 323.0, 154.0, 124.0, 9.0, 0.0, 0.0 ], [ 154.0, 323.0, 124.0, -9.0, -0.0, 0.0 ], [ 124.0, 124.0, 286.0, 0.0, 0.0, 0.0 ], [ 9.0, -9.0, 0.0, 86.0, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, 0.0, 86.0, 9.0 ], [ 0.0, 0.0, 0.0, -0.0, 9.0, 85.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 4.3, -1.6, -1.2, -0.6, -0.0, -0.0 ], [ -1.6, 4.3, -1.2, 0.6, 0.0, -0.0 ], [ -1.2, -1.2, 4.5, -0.0, -0.0, 0.0 ], [ -0.6, 0.6, -0.0, 11.8, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 11.8, -1.3 ], [ -0.0, -0.0, 0.0, 0.0, -1.3, 11.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 192.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 191.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 193.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe4O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.16532048, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24972.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24973", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24973" }, { "name": "ICSD", "value": "168997" }, { "name": "ICSD", "value": "412742" }, { "name": "ICSD", "value": "412735" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24973" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron phosphate - beta", "Iron(III) phosphate(V) - beta" ], "chemicalFormula": "FePO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.531149328292249, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 296.8253625639622, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.419900613849207, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009437873750012926, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5674, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8278062166666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_422", "name": "Space Group" }, { "scalars": 181, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "622", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe3P3O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.75669782, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24973.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24974", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24974" }, { "name": "ICSD", "value": "33768" }, { "name": "ICSD", "value": "33769" }, { "name": "ICSD", "value": "33773" }, { "name": "ICSD", "value": "33774" }, { "name": "ICSD", "value": "33775" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24974" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium ferrate(III) - gamma, HT", "Sodium ferrate(III) - gamma" ], "chemicalFormula": "NaFeO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1404181045617694, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.4190479292532, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8801770668749995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05630309000000011, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0924, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2499990375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_12_12", "name": "Space Group" }, { "scalars": 92, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "422", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4Fe4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.11224596, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24974.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24976", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24976" }, { "name": "ICSD", "value": "83648" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24976" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead diiron(III) bis(diphosphate(V))" ], "chemicalFormula": "Fe2P4PbO14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.1085919055109015, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 269.48614052731915, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.483157401899092, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5618, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4736720619047619, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe2P4Pb1O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.1885637, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24976.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24977", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24977" }, { "name": "ICSD", "value": "24134" }, { "name": "ICSD", "value": "36183" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24977" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diiron(III) titanate dioxide", "Pseudobrookite", "Diiron(III) titanium oxide" ], "chemicalFormula": "TiFe2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.1974570318609405, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 189.53796913788756, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4767093359895833, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021279522812498897, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8775, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.24999985, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti2Fe4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.66812217, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24977.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24979", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24979" }, { "name": "ICSD", "value": "162948" }, { "name": "ICSD", "value": "162949" }, { "name": "ICSD", "value": "162950" }, { "name": "ICSD", "value": "162951" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24979" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Unnamed_Clinopyroxene", "Lithium iron(III) digermanate" ], "chemicalFormula": "LiFe(GeO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.491053885836726, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 224.8503190776574, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1290875377500007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007263969249974522, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2946, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.497919895, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Fe2Ge4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.14536006, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24979.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2498", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2498" }, { "name": "ICSD", "value": "647721" }, { "name": "ICSD", "value": "647722" }, { "name": "ICSD", "value": "105555" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2498" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Osmium praseodymium (2/1)", "Osmium palladium (2/1)" ], "chemicalFormula": "PrOs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.956657320002673, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.7680164026317, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.03657680499999927, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029717215833336752, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.85e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr2Os4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.64598149, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2498.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24980", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24980" }, { "name": "ICSD", "value": "25658" }, { "name": "ICSD", "value": "27283" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24980" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium iron(III) oxide" ], "chemicalFormula": "TmFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.977314306741476, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 227.1228078310962, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.98760585975, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01389965033333418, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5761999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.000000085, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm4Fe4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.38293404, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24980.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24981", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24981" }, { "name": "ICSD", "value": "72722" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24981" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium iron(III) diphosphate" ], "chemicalFormula": "RbFeP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3392430109934703, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 627.0823204686207, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5974491343127695, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4814000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4545454659090909, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Fe4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -302.83344277, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24981.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24982", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24982" }, { "name": "ICSD", "value": "32641" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24982" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron iron(III) phosphate(V) oxide - LT" ], "chemicalFormula": "Fe2PO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.99159585164453, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 370.51532792648527, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.292252050543153, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01121857541666671, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6458999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.12500011875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe8P4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -225.46178292, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24982.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24984", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24984" }, { "name": "ICSD", "value": "74048" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24984" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium triiron bis(diphosphate)" ], "chemicalFormula": "SrFe3(P2O7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.695723649908617, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 541.9096352146041, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6803842863582257, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0312, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5454545681818183, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Fe6P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -317.44511022, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24984.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24985", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24985" }, { "name": "ICSD", "value": "280078" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24985" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium iron diphosphate(V)" ], "chemicalFormula": "SrFeP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.585399468145226, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 588.0169063828617, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.878415864540042, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2713, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36363637045454544, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Fe4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -318.0703549, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24985.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24986", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24986" }, { "name": "ICSD", "value": "66317" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24986" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium tricarbonylnitrosoiron" ], "chemicalFormula": "TlFeC3NO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.258880589810548, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 762.815431838229, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.574537500113, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.61882780423075, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6451, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Tl4Fe4C12N4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -265.60782831, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24986.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24987", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24987" }, { "name": "ICSD", "value": "67508" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24987" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trinickel tetrairon(III) phosphate" ], "chemicalFormula": "Fe4Ni3(PO4)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8556309186476323, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 417.4520594267035, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2669779232046334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007694243108139709, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0853, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4864864945945946, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe4Ni3P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -251.65850697, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24987.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24988", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24988" }, { "name": "ICSD", "value": "33280" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24988" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium lithium tetraoxoferrate(III)" ], "chemicalFormula": "K2Li3FeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7824857140853063, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 522.4525676390144, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.94255761775, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0919000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.50000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K8Li12Fe4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -200.04362761, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24988.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24989", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24989" }, { "name": "ICSD", "value": "82424" }, { "name": "ICSD", "value": "161780" }, { "name": "ICSD", "value": "27276" }, { "name": "ICSD", "value": "93606" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24989" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium ferrate((III))", "Samarium iron(III) oxide", "Samarium ferrate(III)" ], "chemicalFormula": "SmFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.986001001066722, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 241.6915241657096, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9170315752500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5177999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999999900000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm4Fe4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -150.92401785, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24989.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2499", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2499" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2499" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "BaSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.307806176851348, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.52379424400033, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4196206775000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.002357, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.38281149, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2499.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24990", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24990" }, { "name": "ICSD", "value": "153441" }, { "name": "ICSD", "value": "153442" }, { "name": "ICSD", "value": "84774" }, { "name": "ICSD", "value": "27275" }, { "name": "ICSD", "value": "153236" }, { "name": "ICSD", "value": "280090" }, { "name": "ICSD", "value": "78587" }, { "name": "ICSD", "value": "156444" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24990" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium ferrate(III)", "Neodymium iron oxide", "Neodymium iron(III) oxide" ], "chemicalFormula": "NdFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.6873861674994375, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 246.40726287120242, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8897647922499994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4748999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.00000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Fe4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -150.57331097, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24990.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24991", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24991" }, { "name": "ICSD", "value": "180305" }, { "name": "ICSD", "value": "180306" }, { "name": "ICSD", "value": "180307" }, { "name": "ICSD", "value": "180308" }, { "name": "ICSD", "value": "180309" }, { "name": "ICSD", "value": "180310" }, { "name": "ICSD", "value": "28024" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24991" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium iron digermanate", "Sodium iron(III) catena-digermanate" ], "chemicalFormula": "NaFe(GeO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.340249275331208, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 244.94309976963063, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1133632012500008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7231, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.497207165, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2Fe2Ge4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -125.63885864, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24991.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24992", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24992" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24992" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "FeHO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9368186640485754, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 74.95482269271831, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.83898501028, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8611311846875003, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8356999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2499999625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe2H2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.58036338, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24992.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24993", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24993" }, { "name": "ICSD", "value": "154674" }, { "name": "ICSD", "value": "286" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24993" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron(III) tris(iodate(V))", "Iron(III) tris(iodate(V)) - nanosized" ], "chemicalFormula": "Fe(IO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.6978280769975616, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 410.4155592789705, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0310269070192308, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4612000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3846153692307693, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3", "name": "Space Group" }, { "scalars": 173, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe2I6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -123.57539586, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24993.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24995", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24995" }, { "name": "ICSD", "value": "27274" }, { "name": "ICSD", "value": "153963" }, { "name": "ICSD", "value": "96492" }, { "name": "ICSD", "value": "63645" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24995" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium iron(III) oxide", "Praseodymium ferrate(III)" ], "chemicalFormula": "PrFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.518733285153123, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 249.38483879896077, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8735517017499994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4466999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.00000014, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr4Fe4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -150.29565334, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24995.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24996", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24996" }, { "name": "ICSD", "value": "77053" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24996" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium iron phosphate(V) carbonate", "Bonshtedtite" ], "chemicalFormula": "Na3FePCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9268874064558172, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 317.4770386308581, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3282908496611716, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7631000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30774952692307694, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na6Fe2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -168.39535069, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24996.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-24999", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-24999" }, { "name": "ICSD", "value": "80865" }, { "name": "ICSD", "value": "80866" }, { "name": "ICSD", "value": "43260" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-24999" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium ferrate(III)" ], "chemicalFormula": "YFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.4705109304105255, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.03100996034837, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.940044392749999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5605000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000000999999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y4Fe4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -158.38479956, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-24999.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25" }, { "name": "ICSD", "value": "15472" }, { "name": "ICSD", "value": "26482" }, { "name": "ICSD", "value": "28179" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dinitrogen - alpha", "Nitrogen - alpha" ], "chemicalFormula": "N2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.9265935349903208, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 200.81012548842065, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 7.3311, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.0, 1.0, 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 2.0, 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 1.0, 2.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1035.7, -390.6, -390.6, 0.0, 0.0, 0.0 ], [ -390.6, 1035.7, -390.6, 0.0, 0.0, 0.0 ], [ -390.6, -390.6, 1035.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 984.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 984.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 984.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.49, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "N8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.6138121, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-250", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-250" }, { "name": "ICSD", "value": "108514" }, { "name": "ICSD", "value": "636941" }, { "name": "ICSD", "value": "636942" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-250" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Germanium magnesium (1/2)" ], "chemicalFormula": "Mg2Ge", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.08301553341778, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 130.61260443799804, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1903723166666668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46762138833333333, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 48.0, 38.0, 38.0, 0.0, 0.0, 0.0 ], [ 38.0, 48.0, 38.0, 0.0, 0.0, 0.0 ], [ 38.0, 38.0, 48.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 69.9, -30.9, -30.9, 0.0, 0.0, 0.0 ], [ -30.9, 69.9, -30.9, 0.0, 0.0, 0.0 ], [ -30.9, -30.9, 69.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 41.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 41.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.69, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg4Ge2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.47763865, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-250.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2500", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2500" }, { "name": "ICSD", "value": "40332" }, { "name": "ICSD", "value": "653749" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2500" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cupalite", "Aluminium copper (1/1)", "Aluminum copper (1/1)" ], "chemicalFormula": "AlCu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.356854529007598, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 140.31041953222382, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2133576820000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 217.0, 64.0, 68.0, 0.0, 3.0, 0.0 ], [ 64.0, 224.0, 64.0, 0.0, 3.0, 0.0 ], [ 68.0, 64.0, 186.0, 0.0, 12.0, 0.0 ], [ 0.0, 0.0, 0.0, 65.0, 0.0, 7.0 ], [ 3.0, 3.0, 12.0, 0.0, 55.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.0, 0.0, 75.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.4, -1.1, -1.6, 0.0, 0.1, 0.0 ], [ -1.1, 5.2, -1.4, 0.0, 0.1, 0.0 ], [ -1.6, -1.4, 6.6, 0.0, -1.2, 0.0 ], [ 0.0, 0.0, 0.0, 15.7, 0.0, -1.5 ], [ 0.1, 0.1, -1.2, 0.0, 18.4, 0.0 ], [ 0.0, 0.0, 0.0, -1.5, 0.0, 13.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al5Cu5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.36762232, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2500.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25001", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25001" }, { "name": "ICSD", "value": "154120" }, { "name": "ICSD", "value": "162066" }, { "name": "ICSD", "value": "99861" }, { "name": "ICSD", "value": "92199" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25001" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron(III) phosphate(V)", "Iron phosphate(V) (1.08/1)" ], "chemicalFormula": "FePO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4465696496142355, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 290.6500833983216, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4114055896825413, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017932897916679735, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2248, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8330540625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 133.0, 11.0, 8.0, 0.0, 0.0, 0.0 ], [ 11.0, 158.0, 47.0, 0.0, 0.0, 0.0 ], [ 8.0, 47.0, 125.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 46.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 35.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 51.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.6, -0.4, -0.3, 0.0, 0.0, 0.0 ], [ -0.4, 7.2, -2.7, 0.0, 0.0, 0.0 ], [ -0.3, -2.7, 9.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 21.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -170.13838318, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25001.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25002", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25002" }, { "name": "ICSD", "value": "246514" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25002" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron(II) titanate" ], "chemicalFormula": "TiFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.826724115154951, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 208.77156912425423, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7510525005833335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.062435587499999556, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4865000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.80000295, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti4Fe4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.32457565, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25002.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25003", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25003" }, { "name": "ICSD", "value": "21104" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25003" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium manganese uranium(VI) oxide" ], "chemicalFormula": "Ba2UMnO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.989746256229939, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 157.65414168595868, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2761464654839316, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0436, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49999998999999995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2U1Mn1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.78732626, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25003.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25004", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25004" }, { "name": "ICSD", "value": "150705" }, { "name": "ICSD", "value": "158890" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25004" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium barium manganese(III) manganese(IV) oxide", "Neodymium barium manganese oxide (1/1/2/6)" ], "chemicalFormula": "BaNdMn2O6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.579924665823817, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.01289254257628, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.696014720717862, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03353460483333137, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14090000000000025, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.69997096, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba1Nd1Mn2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.01013349, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25004.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25005", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25005" }, { "name": "ICSD", "value": "29203" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25005" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese stannate" ], "chemicalFormula": "MnSnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.843828110405965, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 125.96271127845802, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.100244486217862, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8775999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2Sn2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.37800323, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25005.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25006", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25006" }, { "name": "ICSD", "value": "27648" }, { "name": "ICSD", "value": "23840" }, { "name": "ICSD", "value": "23839" }, { "name": "ICSD", "value": "31231" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25006" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese sulfate" ], "chemicalFormula": "MnSO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.307879947379004, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 151.60311263247607, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1739509569003013, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6106000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8333333166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2S2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.8391519, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25006.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25008", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25008" }, { "name": "ICSD", "value": "35130" }, { "name": "ICSD", "value": "35219" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25008" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dicalcium dimanganese(III) oxide" ], "chemicalFormula": "Ca2Mn2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.085958082330079, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 219.48037875685134, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.590882496769846, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05773104472222901, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4343999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8888532333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 159.0, 96.0, 77.0, 0.0, 0.0, 0.0 ], [ 96.0, 106.0, 83.0, 0.0, 0.0, 0.0 ], [ 77.0, 83.0, 235.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 72.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 71.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 71.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.9, -12.4, -0.2, 0.0, 0.0, 0.0 ], [ -12.4, 24.1, -4.5, 0.0, 0.0, 0.0 ], [ -0.2, -4.5, 5.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca4Mn4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.87706456, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25008.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2501", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2501" }, { "name": "ICSD", "value": "24278" }, { "name": "ICSD", "value": "42527" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2501" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Molyybdenum boride (2/1)", "Molybdenum boride (2/1) - gamma" ], "chemicalFormula": "BMo2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.093244464461337, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 74.02776770201987, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30243515722222253, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02578862750000077, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.15e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 458.0, 207.0, 207.0, 0.0, 0.0, 0.0 ], [ 207.0, 481.0, 198.0, 0.0, 0.0, 0.0 ], [ 207.0, 198.0, 481.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 147.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 145.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 145.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.0, -0.9, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, 2.8, -0.7, 0.0, 0.0, 0.0 ], [ -0.9, -0.7, 2.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 294.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 293.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 294.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "B2Mo4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.62089641, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2501.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25010", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25010" }, { "name": "ICSD", "value": "15769" }, { "name": "ICSD", "value": "16271" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25010" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium manganate(III) - beta", "Sodium oxomanganate(III) - beta" ], "chemicalFormula": "NaMnO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.015598837712633, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.91417187961508, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.029712777459827, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0037079650000002573, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2494, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.000000175, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2Mn2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.75335036, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25010.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25011", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25011" }, { "name": "ICSD", "value": "50241" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25011" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium manganese phosphorus oxide" ], "chemicalFormula": "NdMnPO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.446671167819978, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 150.09056657116682, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.882924301671137, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1871465908016665, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06799999999999962, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2085811625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd2Mn2P2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.83075486, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25011.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25012", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25012" }, { "name": "ICSD", "value": "79165" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25012" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese tin(IV) bis(borate)", "Tusionite" ], "chemicalFormula": "MnSn(BO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.601685903051386, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 105.10479821821183, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.516544612317264, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5552, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn1Sn1B2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.40999225, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25012.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25013", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25013" }, { "name": "ICSD", "value": "99090" }, { "name": "ICSD", "value": "98739" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25013" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibarium mangano(II)molybdate", "Dibarium manganomolybdate" ], "chemicalFormula": "Ba2MnMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.020135800336902, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 143.85361228606223, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6765656049839315, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2569, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5000000499999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Mn1Mo1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.82848743, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25013.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25014", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25014" }, { "name": "ICSD", "value": "69591" }, { "name": "ICSD", "value": "73243" }, { "name": "ICSD", "value": "73244" }, { "name": "ICSD", "value": "73245" }, { "name": "ICSD", "value": "73246" }, { "name": "ICSD", "value": "73247" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25014" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese germanium oxide" ], "chemicalFormula": "MnGeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.334091599197686, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.31615365187378, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1181811882178616, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02047361425000016, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6731999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2Ge2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.7837318, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25014.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25015", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25015" }, { "name": "ICSD", "value": "85345" }, { "name": "ICSD", "value": "151907" }, { "name": "ICSD", "value": "88644" }, { "name": "ICSD", "value": "40485" }, { "name": "ICSD", "value": "89985" }, { "name": "ICSD", "value": "53603" }, { "name": "ICSD", "value": "165871" }, { "name": "ICSD", "value": "50415" }, { "name": "ICSD", "value": "165872" }, { "name": "ICSD", "value": "155665" }, { "name": "ICSD", "value": "89459" }, { "name": "ICSD", "value": "261557" }, { "name": "ICSD", "value": "182717" }, { "name": "ICSD", "value": "94339" }, { "name": "ICSD", "value": "94340" }, { "name": "ICSD", "value": "50427" }, { "name": "ICSD", "value": "99367" }, { "name": "ICSD", "value": "85341" }, { "name": "ICSD", "value": "93599" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25015" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium manganese(III) manganese(IV) oxide", "Unnamed_Spinel", "Lithium manganese oxide (1/2/4)", "Lithium dimanganese tetraoxide", "Lithium dimanganate" ], "chemicalFormula": "LiMn2O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.008256962733163, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.8156595373637, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0334543106683745, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.038937960280643225, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999998857142858, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -192.0, 264.0, 264.0, 0.0, 0.0, 0.0 ], [ 264.0, -192.0, 264.0, 0.0, 0.0, 0.0 ], [ 264.0, 264.0, -192.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 97.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 97.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 97.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -0.5, 1.7, 1.7, 0.0, 0.0, 0.0 ], [ 1.7, -0.5, 1.7, 0.0, 0.0, 0.0 ], [ 1.7, 1.7, -0.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 225.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": -33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -5.73, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li2Mn4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.06597485, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25015.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25016", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25016" }, { "name": "ICSD", "value": "50242" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25016" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium manganese arsenic oxide" ], "chemicalFormula": "NdMnAsO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.082484339755664, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 158.3971447642473, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.871425603397327, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05242869277005813, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08190000000000008, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.20806995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Nd2Mn2As2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.24454352, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25016.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25017", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25017" }, { "name": "ICSD", "value": "159098" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25017" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium neodymium manganese tungstate" ], "chemicalFormula": "NaNdMnWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.482318350942722, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 257.1921995390972, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.669686045983931, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6106, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.500000005, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na2Nd2Mn2W2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.52500934, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25017.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25018", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25018" }, { "name": "ICSD", "value": "51466" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25018" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium manganese(III) gallium oxide" ], "chemicalFormula": "Ca2MnGaO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.129576371901634, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 229.0524568999113, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7327254537321446, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00012369143517432235, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.44444452222222225, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ima2", "name": "Space Group" }, { "scalars": 46, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca4Mn2Ga2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.53489674, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25018.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25019", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25019" }, { "name": "ICSD", "value": "153216" }, { "name": "ICSD", "value": "157396" }, { "name": "ICSD", "value": "162205" }, { "name": "ICSD", "value": "91711" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25019" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium manganate(III)" ], "chemicalFormula": "DyMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.529715749453744, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.14813017267903, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.053350445717862, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02263001649997598, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41339999999999977, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.800000105, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4Mn4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.17654665, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25019.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2502", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2502" }, { "name": "ICSD", "value": "620576" }, { "name": "ICSD", "value": "620577" }, { "name": "ICSD", "value": "102078" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2502" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium thulium (1/1)" ], "chemicalFormula": "TmCd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.20074753619069, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 50.77681673193079, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3091246824999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm1Cd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.01256278, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2502.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25020", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25020" }, { "name": "ICSD", "value": "152487" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25020" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibismuth nickel manganese(IV) oxide" ], "chemicalFormula": "MnNi(BiO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.580767811195738, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 242.9002612191483, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5689126579839303, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021064239312491573, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7951999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.50000031, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn2Ni2Bi4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -119.89103904, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25020.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25022", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25022" }, { "name": "ICSD", "value": "83840" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25022" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octamanganese hexakis(beryllosilicate) ditelluride" ], "chemicalFormula": "Mn4Be3Si3TeO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.486636127639024, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 619.7433435000913, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.716909741276402, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1767000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8695654195652175, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43n", "name": "Space Group" }, { "scalars": 218, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Mn8Be6Si6Te2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -347.61818559, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25022.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25023", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25023" }, { "name": "ICSD", "value": "412559" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25023" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dimanganese silicon bis(diphosphate(V))" ], "chemicalFormula": "Mn2Si(P2O7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.941002102277813, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 548.6360640636238, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.711822569264742, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0241, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4761904595238095, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn4Si2P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -316.43339406, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25023.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25024", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25024" }, { "name": "ICSD", "value": "83839" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25024" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octamanganese hexakis(beryllosilicate) diselenide" ], "chemicalFormula": "Mn4Be3Si3SeO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.319622150404631, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 602.2620088953938, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7466080512152597, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1839000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8695652239130436, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43n", "name": "Space Group" }, { "scalars": 218, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Mn8Be6Si6Se2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -349.67847641, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25024.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25025", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25025" }, { "name": "ICSD", "value": "56617" }, { "name": "ICSD", "value": "166217" }, { "name": "ICSD", "value": "162207" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25025" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium manganate(III)" ], "chemicalFormula": "YMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.404886753394573, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 235.75795754359157, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0269976832178616, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023041166666667223, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4051999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8000001299999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y4Mn4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -167.12574876, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25025.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25026", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25026" }, { "name": "ICSD", "value": "169488" }, { "name": "ICSD", "value": "95491" }, { "name": "ICSD", "value": "157391" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25026" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium manganate(III)" ], "chemicalFormula": "SmMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.896489786443555, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 243.95498950346726, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0060685707178623, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2744, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.800000105, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm4Mn4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.70664115, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25026.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25027", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25027" }, { "name": "ICSD", "value": "159097" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25027" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium lanthanum manganese tungstate" ], "chemicalFormula": "NaLaMnWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.317542083304833, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 261.09500522591986, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6960112647339316, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6484000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.50000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na2La2Mn2W2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -149.36953649, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25027.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25028", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25028" }, { "name": "ICSD", "value": "84353" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25028" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium manganese(III) manganese(IV) oxide" ], "chemicalFormula": "TbMn2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.3023697594195855, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 367.6035569562799, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6623357128244107, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0814999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.87499995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb4Mn8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -248.19405462, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25028.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25029", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25029" }, { "name": "ICSD", "value": "160376" }, { "name": "ICSD", "value": "160377" }, { "name": "ICSD", "value": "162211" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25029" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium manganate(III)" ], "chemicalFormula": "LuMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.19563785452249, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 225.22671830359238, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0734366187178614, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.050038086166686924, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05859999999999932, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7999999449999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu4Mn4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.28598935, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25029.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2503", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2503" }, { "name": "ICSD", "value": "77897" }, { "name": "ICSD", "value": "90788" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2503" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palladium selenide (7/4)" ], "chemicalFormula": "Pd7Se4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.899858792446745, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 395.84144371219145, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26760420494318155, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12", "name": "Space Group" }, { "scalars": 18, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pd14Se8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.2216107, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2503.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25030", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25030" }, { "name": "ICSD", "value": "15720" }, { "name": "ICSD", "value": "157394" }, { "name": "ICSD", "value": "92084" }, { "name": "ICSD", "value": "92078" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25030" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Terbium manganate(III)" ], "chemicalFormula": "TbMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.3625097974629945, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 236.24083763527221, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0472583895511947, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4016000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8000001250000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 211.0, 136.0, 95.0, 0.0, 0.0, 0.0 ], [ 136.0, 255.0, 112.0, 0.0, 0.0, 0.0 ], [ 95.0, 112.0, 248.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 71.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 70.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 89.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.6, -3.4, -1.3, 0.0, 0.0, 0.0 ], [ -3.4, 6.4, -1.6, 0.0, 0.0, 0.0 ], [ -1.3, -1.6, 5.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 154.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 155.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Tb4Mn4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.16457626, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25030.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25031", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25031" }, { "name": "ICSD", "value": "157395" }, { "name": "ICSD", "value": "165196" }, { "name": "ICSD", "value": "162206" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25031" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium manganate(III)" ], "chemicalFormula": "HoMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.657959782493946, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.33491397220092, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0575186937178622, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.028581770500002435, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.43510000000000026, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.800000075, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho4Mn4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.18414593, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25031.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25032", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25032" }, { "name": "ICSD", "value": "36065" }, { "name": "ICSD", "value": "22046" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25032" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dimanganese germanium oxide", "Manganese germanate - delta" ], "chemicalFormula": "Mn2GeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.399926815233944, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 151.61152764126646, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0672857449540882, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0623454214285708, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3602999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4285715785714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4Ge2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.96739618, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25032.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25033", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25033" }, { "name": "ICSD", "value": "94746" }, { "name": "ICSD", "value": "96045" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25033" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium manganese oxide chloride (4/3/8/2)", "Tetratrontium dimanganese(III) manganese(IV) octaoxide dichloride" ], "chemicalFormula": "Sr4Mn3(ClO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.695716009540823, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 252.55981165694544, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6252676784434072, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.647058794117647, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Mn3Cl2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.17448291, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25033.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25034", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25034" }, { "name": "ICSD", "value": "97751" }, { "name": "ICSD", "value": "495" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25034" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese selenate(IV)" ], "chemicalFormula": "MnSeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.671140276480163, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 258.6484468703233, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.645884725436612, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2391000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999999199999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4Se4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.58854717, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25034.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25035", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25035" }, { "name": "ICSD", "value": "181382" }, { "name": "ICSD", "value": "181383" }, { "name": "ICSD", "value": "181384" }, { "name": "ICSD", "value": "56842" }, { "name": "ICSD", "value": "245299" }, { "name": "ICSD", "value": "245300" }, { "name": "ICSD", "value": "159862" }, { "name": "ICSD", "value": "159863" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25035" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Bismuth trioxomanganate - HT", "Bismuth manganate(III)", "Bismuth trioxomanganate", "Bismuth trioxomanganate - LT" ], "chemicalFormula": "MnBiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.103146056287772, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 511.35667606862734, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8213622417178628, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027424987699995462, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4554999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8000050925, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 214.0, 75.0, 87.0, 0.0, 7.0, 0.0 ], [ 75.0, 147.0, 58.0, 0.0, -8.0, 0.0 ], [ 87.0, 58.0, 166.0, 0.0, -6.0, 0.0 ], [ 0.0, 0.0, 0.0, 52.0, 0.0, 4.0 ], [ 7.0, -8.0, -6.0, 0.0, 52.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.0, 0.0, 49.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.7, -2.4, -2.7, 0.0, -1.6, 0.0 ], [ -2.4, 8.8, -1.7, 0.0, 1.6, 0.0 ], [ -2.7, -1.7, 8.1, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.2, 0.0, -1.6 ], [ -1.6, 1.6, 1.0, 0.0, 20.0, 0.0 ], [ 0.0, 0.0, 0.0, -1.6, 0.0, 20.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn8Bi8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -265.34151666, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25035.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25036", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25036" }, { "name": "ICSD", "value": "171760" }, { "name": "ICSD", "value": "162210" }, { "name": "ICSD", "value": "171759" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25036" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium manganese trioxide", "Perovskite", "Ytterbium manganate(III)" ], "chemicalFormula": "YbMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.714808280409514, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 210.3405061126129, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7137524397178616, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5091000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.596246685, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Yb4Mn4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.10247901, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25036.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25037", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25037" }, { "name": "ICSD", "value": "15718" }, { "name": "ICSD", "value": "156073" }, { "name": "ICSD", "value": "155901" }, { "name": "ICSD", "value": "155896" }, { "name": "ICSD", "value": "97081" }, { "name": "ICSD", "value": "84922" }, { "name": "ICSD", "value": "97083" }, { "name": "ICSD", "value": "97084" }, { "name": "ICSD", "value": "97082" }, { "name": "ICSD", "value": "153213" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25037" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium manganate(III)", "Praseodymium manganese oxide (1/1/3.04)", "Praseodymium manganate(III) - O'", "Praseodymium manganate(III) - O" ], "chemicalFormula": "PrMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.4318684261865355, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 251.81626952889044, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.961683508217862, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.057000000000000384, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.79999991, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr4Mn4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.06017286, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25037.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25039", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25039" }, { "name": "ICSD", "value": "78657" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25039" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium manganese di(phosphate(V))" ], "chemicalFormula": "BaMnP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7668818823235384, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 645.7364673673617, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.935429749752707, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2123, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45454567045454547, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Mn4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -328.55221376, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25039.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2504", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2504" }, { "name": "ICSD", "value": "415889" }, { "name": "ICSD", "value": "150476" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2504" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium zinc (1/13)" ], "chemicalFormula": "RbZn13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.450105822197788, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 481.8237482964978, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.048171071428571466, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08640000000000025, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3c", "name": "Space Group" }, { "scalars": 226, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rb2Zn26", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.35587106, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2504.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25040", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25040" }, { "name": "ICSD", "value": "18308" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25040" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium dimanganese(III) oxide" ], "chemicalFormula": "DyMn2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.415814105981791, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 364.80435436088464, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6647168076160774, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0799000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.874999903125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4Mn8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -248.16037892, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25040.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25041", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25041" }, { "name": "ICSD", "value": "77579" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25041" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese catena-silicate - HP" ], "chemicalFormula": "MnSiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.605517933652405, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 482.7416444980845, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7988260474678612, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012253096499989624, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6808, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999999949999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn8Si8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -316.78168385, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25041.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25042", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25042" }, { "name": "ICSD", "value": "72012" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25042" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentabarium tetramanganese octaholmium oxide" ], "chemicalFormula": "Ba5Ho8Mn4O21", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.538734096257354, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 564.2853316138086, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3073618088317684, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0012901728618341934, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0882, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5263158, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba5Ho8Mn4O21", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -290.7675686, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25042.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25043", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25043" }, { "name": "ICSD", "value": "202952" }, { "name": "ICSD", "value": "202953" }, { "name": "ICSD", "value": "202192" }, { "name": "ICSD", "value": "202319" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25043" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese diantimonate - gamma", "Manganese diantimonate", "Manganese diantimonate - beta, LT" ], "chemicalFormula": "Mn(SbO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.897157228720154, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 333.21493717038396, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9984471836858488, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5120000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5555556, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P321", "name": "Space Group" }, { "scalars": 150, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn3Sb6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -177.33783397, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25043.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25044", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25044" }, { "name": "ICSD", "value": "245181" }, { "name": "ICSD", "value": "71814" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25044" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium manganese arsenate(V)", "Lithium manganese(II) arsenate" ], "chemicalFormula": "LiMnAsO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.91265590308135, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 340.876692814621, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0911834278341863, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6879000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7142857464285715, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Mn4As4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -182.46664721, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25044.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25046", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25046" }, { "name": "ICSD", "value": "62220" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25046" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese(III) phosphate(V) hydrate", "Serrabrancaite" ], "chemicalFormula": "MnPH2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9858243297258844, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 186.77956086307483, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1344607226582832, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4574000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.44444446666666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn2P2H4O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -119.4789817, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25046.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25047", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25047" }, { "name": "ICSD", "value": "22084" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25047" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese bromide dihydrate" ], "chemicalFormula": "MnH4(BrO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.976893576328918, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 139.88552240832018, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2672104710354783, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6891, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.555555488888889, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn1H4Br2O2", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.56684628, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25047.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25048", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25048" }, { "name": "ICSD", "value": "71177" }, { "name": "ICSD", "value": "71178" }, { "name": "ICSD", "value": "81285" }, { "name": "ICSD", "value": "81286" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25048" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium manganese phosphate(V) hydrate", "Potassium manganese phosphate(V) dideuteriohydrate", "Potassium manganese phosphate hydrate" ], "chemicalFormula": "KMnPH2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8522984672796223, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 241.04751406541766, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2331751413924534, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015045075250003315, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1330999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49999998999999995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmn2_1", "name": "Space Group" }, { "scalars": 31, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K2Mn2P2H4O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.91997468, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25048.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25050", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25050" }, { "name": "ICSD", "value": "25698" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25050" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese selenate(VI)" ], "chemicalFormula": "MnSeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.83986272636692, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 342.3178839831247, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5426191414055086, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2126, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8333334333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4Se4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.62666373, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25050.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25051", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25051" }, { "name": "ICSD", "value": "95490" }, { "name": "ICSD", "value": "161926" }, { "name": "ICSD", "value": "247143" }, { "name": "ICSD", "value": "163724" }, { "name": "ICSD", "value": "163726" }, { "name": "ICSD", "value": "163728" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25051" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium manganate(III)" ], "chemicalFormula": "NdMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.588675529572297, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 249.18458613099614, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.978501966217862, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07969999999999988, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7999991900000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Mn4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.34993784, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25051.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25053", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25053" }, { "name": "ICSD", "value": "28600" }, { "name": "ICSD", "value": "157027" }, { "name": "ICSD", "value": "155733" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25053" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium nickel molybdate", "Distrontium niccolomolybdate - HT", "Distrontium nickel molybdate - HT" ], "chemicalFormula": "Sr2NiMoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.567568204709589, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.01656309846192, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.45952553275, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008950601999998753, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0796000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1975241, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Ni1Mo1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.30704064, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25053.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25054", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25054" }, { "name": "ICSD", "value": "26784" }, { "name": "ICSD", "value": "39137" }, { "name": "ICSD", "value": "89034" }, { "name": "ICSD", "value": "56111" }, { "name": "ICSD", "value": "164725" }, { "name": "ICSD", "value": "77336" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25054" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Wulfenite", "Lead molybdate" ], "chemicalFormula": "MoPbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.4804844924942335, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 188.14836294065003, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.003353949166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9184, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mo2Pb2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.96905362, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25054.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25057", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25057" }, { "name": "ICSD", "value": "27315" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25057" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Oxovanadium(IV) molybdate" ], "chemicalFormula": "VMoO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.582380715866588, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 210.3297273343902, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2060876008928574, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016307379464292282, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7997999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14285714285714285, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/n", "name": "Space Group" }, { "scalars": 85, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V2Mo2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.67172502, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25057.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25058", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25058" }, { "name": "ICSD", "value": "202901" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25058" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium molybdenum(III) diphosphate" ], "chemicalFormula": "KMoP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.130384361992433, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 655.6076867177092, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6467145290854974, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8588, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.272727275, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Mo4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -311.94835106, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25058.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25059", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25059" }, { "name": "ICSD", "value": "202644" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25059" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium molybdenum(III) diphosphate" ], "chemicalFormula": "NaMoP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3503365403172847, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 580.630828518555, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6117020031764073, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9664, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27272727954545456, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Mo4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -311.26362654, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25059.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25060", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25060" }, { "name": "ICSD", "value": "411704" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25060" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium phosphato(V)dioxomolybdate" ], "chemicalFormula": "TlMoPO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.981492282103684, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 569.738852663802, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2042079342328043, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8262, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Tl4Mo4P4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -241.36198697, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25060.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25061", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25061" }, { "name": "ICSD", "value": "280174" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25061" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium dioxomolybdenum arsenate(V)" ], "chemicalFormula": "RbMoAsO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.797981622990111, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 616.1701259753412, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0061330591666664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4553, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Mo4As4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -225.63746576, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25061.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25062", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25062" }, { "name": "ICSD", "value": "4411" }, { "name": "ICSD", "value": "16150" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25062" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Molybdenum(V) oxide trichloride" ], "chemicalFormula": "MoCl3O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.612207013538177, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 555.0754403664779, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4610913432060002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04427575192856548, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4523, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.0, 1.0, 0.0, 0.0, 0.0, 0.0 ], [ 1.0, 4.0, 2.0, 0.0, -0.0, 0.0 ], [ 0.0, 2.0, 25.0, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 0.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 595.9, -85.9, -0.7, 0.0, -805.2, 0.0 ], [ -85.9, 245.7, -14.1, 0.0, 169.9, 0.0 ], [ -0.7, -14.1, 40.2, 0.0, 15.1, 0.0 ], [ 0.0, 0.0, 0.0, 838.1, 0.0, 888.8 ], [ -805.2, 169.9, 15.1, 0.0, 4422.3, 0.0 ], [ 0.0, 0.0, 0.0, 888.8, 0.0, 4999.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 24.55, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mo4Cl12O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.52622254, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25062.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25063", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25063" }, { "name": "ICSD", "value": "72339" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25063" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium tecto-dimolybdato(III)bis(diphosphate)" ], "chemicalFormula": "BaMo2(P2O7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.821480124724862, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 588.4318740225418, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7415686099943306, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9912000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857142904761905, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Mo4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -310.09682288, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25063.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25064", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25064" }, { "name": "ICSD", "value": "65673" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25064" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium molybdenum(III) diphosphate" ], "chemicalFormula": "RbMoP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4957454049329693, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 675.1914726861086, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6459659263582256, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8594000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2727272818181818, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4Mo4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -311.3812973, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25064.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25065", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25065" }, { "name": "ICSD", "value": "4186" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25065" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium molybdate - alpha" ], "chemicalFormula": "Sm2MoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.530102692599529, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 501.1101144285876, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1962301091666663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2312, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm8Mo4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -283.7320557, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25065.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25067", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25067" }, { "name": "ICSD", "value": "30579" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25067" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium indium trimolybdenum(IV) oxide" ], "chemicalFormula": "LiInMo3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.921076852915261, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 150.7602255805771, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.013866280769231, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12750628062499025, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3m1", "name": "Space Group" }, { "scalars": 156, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li1In1Mo3O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.67050748, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25067.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25068", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25068" }, { "name": "ICSD", "value": "151971" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25068" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium molybdate(VI) - gamma" ], "chemicalFormula": "Na2MoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.061572166944826, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 223.37113380609856, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2019169657142847, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01637939999999727, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1562, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4Mo2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.60674995, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25068.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2507", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2507" }, { "name": "ICSD", "value": "201344" }, { "name": "ICSD", "value": "201345" }, { "name": "ICSD", "value": "167394" }, { "name": "ICSD", "value": "53586" }, { "name": "ICSD", "value": "53587" }, { "name": "ICSD", "value": "53588" }, { "name": "ICSD", "value": "53589" }, { "name": "ICSD", "value": "53590" }, { "name": "ICSD", "value": "173940" }, { "name": "ICSD", "value": "59" }, { "name": "ICSD", "value": "25660" }, { "name": "ICSD", "value": "654685" }, { "name": "ICSD", "value": "173941" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2507" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gallium sulfide (1/1) - beta", "Gallium(II) sulfide - beta", "Gallium(II) sulfide", "Gallium sulfide (1/1)" ], "chemicalFormula": "GaS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4058074782296397, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 198.51143879525125, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9844880695312503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8818000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 96.0, 23.0, 3.0, -0.0, -0.0, 0.0 ], [ 23.0, 96.0, 3.0, -0.0, -0.0, 0.0 ], [ 3.0, 3.0, 4.0, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 1.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 36.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.2, -2.5, -6.0, 0.0, 0.0, -0.0 ], [ -2.5, 11.2, -6.0, 0.0, 0.0, -0.0 ], [ -6.0, -6.0, 233.4, -0.0, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, 958.6, -0.0, -0.0 ], [ 0.0, 0.0, -0.0, -0.0, 958.6, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, -0.0, 27.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 43.75, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ga4S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.8568966, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2507.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25070", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25070" }, { "name": "ICSD", "value": "200014" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25070" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Molybdenum dirhodium(III) oxide" ], "chemicalFormula": "Mo(RhO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.553573003092764, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.56181616192077, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.558172529166667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06802161666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mo2Rh4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -122.90558237, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25070.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25071", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25071" }, { "name": "ICSD", "value": "29270" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25071" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead oxide molybdate" ], "chemicalFormula": "MoPb2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.617986546420114, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 296.24646654400993, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8913073932812505, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9254000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mo2Pb4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.0564871, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25071.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25073", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25073" }, { "name": "ICSD", "value": "78069" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25073" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium phyllo-tetradecaoxotrimolybdophosphate(V) *" ], "chemicalFormula": "KMo3(PO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.461624540361192, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 587.9745730422941, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3588943371845246, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1751, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Mo6P4O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -280.69279252, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25073.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25074", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25074" }, { "name": "ICSD", "value": "411703" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25074" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium phosphato(V)dioxomolybdate" ], "chemicalFormula": "CsMoPO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.975466313683262, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 594.4919453064526, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.440409845343917, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8607, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs4Mo4P4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -243.82088217, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25074.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25076", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25076" }, { "name": "ICSD", "value": "68227" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25076" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dineodymium dioxide molybdate" ], "chemicalFormula": "Nd2MoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.055464971292673, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 526.9664849350715, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.159069674444444, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6647, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/acd", "name": "Space Group" }, { "scalars": 142, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd8Mo4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -282.78353761, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25076.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25078", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25078" }, { "name": "ICSD", "value": "75473" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25078" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium phyllo-tris(molybdate) selenate(IV)" ], "chemicalFormula": "Cs2Mo3SeO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.433001253977381, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 617.7545438561349, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.043213156866319, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4941000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3", "name": "Space Group" }, { "scalars": 173, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs4Mo6Se2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -229.54269062, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25078.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25079", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25079" }, { "name": "ICSD", "value": "79808" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25079" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diterbium molybdate - alpha" ], "chemicalFormula": "Tb2MoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.09191940022086, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 477.45681991104203, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.23889194925926, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2285, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tb8Mo4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -284.53615941, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25079.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25080", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25080" }, { "name": "ICSD", "value": "94489" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25080" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilithium molybdate" ], "chemicalFormula": "Li2MoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8878345742862033, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 599.6899135484471, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3334218547619034, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1184, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li12Mo6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -266.49554333, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25080.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25081", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25081" }, { "name": "ICSD", "value": "74937" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25081" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver phyllo-molybdophosphate *" ], "chemicalFormula": "AgMo3(PO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.1275474201286615, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 548.4461283712136, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1634771441845233, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00434625162499902, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9944000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ag2Mo6P4O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -276.34179192, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25081.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25082", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25082" }, { "name": "ICSD", "value": "30809" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25082" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexacarbonylmolybdenum" ], "chemicalFormula": "Mo(CO)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.744095723618949, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1005.4110345680334, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9042043432692315, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41750086403846076, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1536, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mo4C24O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -399.35293413, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25082.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25083", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25083" }, { "name": "ICSD", "value": "79018" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25083" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium dimolybdo(V)molybdotriphosphate" ], "chemicalFormula": "LiMo3P3O16", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4362122130816215, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 622.1056682230139, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4100780160559006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009570666557962682, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6482999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08695652173913043, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Mo6P6O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -326.56385031, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25083.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25084", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25084" }, { "name": "ICSD", "value": "86442" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25084" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium dioxomolybdenum phosphate(V)" ], "chemicalFormula": "KMoPO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.095808737360321, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 562.1474524984018, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4344560922883605, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0004064856222258939, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5431, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Mo4P4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -244.5796537, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25084.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25085", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25085" }, { "name": "ICSD", "value": "411378" }, { "name": "ICSD", "value": "17030" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25085" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc molybdate - alpha", "Zinc molybdate" ], "chemicalFormula": "ZnMoO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.096276853544084, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 548.1027968477251, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9883144258333327, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5481000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zn6Mo6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -224.79788292, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25085.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25087", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25087" }, { "name": "ICSD", "value": "41688" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25087" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diammonium dithiodioxomolybdate" ], "chemicalFormula": "MoH8S2(NO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0950063641450205, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 361.66462708973773, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9031276672896666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11160359473392312, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1419, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Mo2H16S4N4O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.19274731, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25087.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25088", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25088" }, { "name": "ICSD", "value": "91269" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25088" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium indium bis(molybdate) - LT" ], "chemicalFormula": "LiIn(MoO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.0911257027389105, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 288.0898334724565, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.125681462083333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02088031513889632, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.827, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.316666666666667e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2In2Mo4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -157.33423061, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25088.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25089", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25089" }, { "name": "ICSD", "value": "91791" }, { "name": "ICSD", "value": "153327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25089" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium nickel tungsten oxide", "Distrontium nickel tungstate" ], "chemicalFormula": "Sr2NiWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.681593029920444, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.68433298975468, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5461072667500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2676, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1959569, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Ni1W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.4496575, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25089.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2509", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2509" }, { "name": "ICSD", "value": "650468" }, { "name": "ICSD", "value": "650460" }, { "name": "ICSD", "value": "105949" }, { "name": "ICSD", "value": "105950" }, { "name": "ICSD", "value": "650470" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2509" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium thorium (3/1)" ], "chemicalFormula": "ThRh3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.677610153904826, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.82912178930303, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7333241875000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th1Rh3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.39297995, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2509.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25090", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25090" }, { "name": "ICSD", "value": "50244" }, { "name": "ICSD", "value": "63398" }, { "name": "ICSD", "value": "56318" }, { "name": "ICSD", "value": "69752" }, { "name": "ICSD", "value": "69754" }, { "name": "ICSD", "value": "69755" }, { "name": "ICSD", "value": "67838" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25090" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilanthanum niccolate", "Dilanthanum nickel oxide" ], "chemicalFormula": "La2NiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.7887588532210135, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 195.92655260997103, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9895617957142853, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.059225591428571533, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5482000000000014, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857142928571429, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4Ni2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.64912992, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25090.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25091", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25091" }, { "name": "ICSD", "value": "33536" }, { "name": "ICSD", "value": "98560" }, { "name": "ICSD", "value": "98562" }, { "name": "ICSD", "value": "93921" }, { "name": "ICSD", "value": "16740" }, { "name": "ICSD", "value": "169445" }, { "name": "ICSD", "value": "98561" }, { "name": "ICSD", "value": "2569" }, { "name": "ICSD", "value": "78338" }, { "name": "ICSD", "value": "158830" }, { "name": "ICSD", "value": "69172" }, { "name": "ICSD", "value": "44121" }, { "name": "ICSD", "value": "201940" }, { "name": "ICSD", "value": "1179" }, { "name": "ICSD", "value": "56317" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25091" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilanthanum nickel oxide - HT", "Lanthanum nickel oxide (2/1/4.15)", "Dilanthanum niccolate", "Dilanthanum nickel tetraoxide", "Dilanthanum nickel oxide" ], "chemicalFormula": "La2NiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.92627532920624, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0182822218565, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9732562185714286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07553116857142861, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8102999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857141714285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2Ni1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.21042592, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25091.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25092", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25092" }, { "name": "ICSD", "value": "69002" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25092" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dinickel diarsenate(V) - beta, HT" ], "chemicalFormula": "Ni2As2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.752723155168844, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 132.49650362287736, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4370122553409084, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02987107034090375, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3518, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3612053, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni2As2O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.98221373, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25092.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25094", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25094" }, { "name": "ICSD", "value": "15852" }, { "name": "ICSD", "value": "16685" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25094" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel tungstate" ], "chemicalFormula": "NiWO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.575692140267675, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 134.3789178780082, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.803176065833333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8991, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3287136583333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 295.0, 102.0, 102.0, 0.0, -28.0, 0.0 ], [ 102.0, 243.0, 112.0, 0.0, -4.0, 0.0 ], [ 102.0, 112.0, 214.0, 0.0, -13.0, 0.0 ], [ 0.0, 0.0, 0.0, 65.0, 0.0, 9.0 ], [ -28.0, -4.0, -13.0, 0.0, 82.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.0, 0.0, 83.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.4, -1.2, -1.4, 0.0, 1.2, 0.0 ], [ -1.2, 5.8, -2.5, 0.0, -0.5, 0.0 ], [ -1.4, -2.5, 6.7, 0.0, 0.4, 0.0 ], [ 0.0, 0.0, 0.0, 15.6, 0.0, -1.6 ], [ 1.2, -0.5, 0.4, 0.0, 12.6, 0.0 ], [ 0.0, 0.0, 0.0, -1.6, 0.0, 12.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 152.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 150.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 154.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni2W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.9465037, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25094.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25095", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25095" }, { "name": "ICSD", "value": "497" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25095" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel selenate(IV)" ], "chemicalFormula": "NiSeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.420012018457944, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 227.51367081553687, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1456272849687508, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0351401557500024, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0178, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39726223, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni4Se4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.12194313, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25095.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25096", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25096" }, { "name": "ICSD", "value": "245817" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25096" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth niccolate(III)" ], "chemicalFormula": "NiBiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.740681966623358, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 239.8831781188405, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2336923127500001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027260104999997203, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3691000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.400000075, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni4Bi4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -105.45590452, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25096.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25097", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25097" }, { "name": "ICSD", "value": "153058" }, { "name": "ICSD", "value": "47123" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25097" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum nickel(I) oxide", "Lanthanum niccolate(I)" ], "chemicalFormula": "LaNiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.131113269500853, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 53.46372337633621, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2624891675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4051997962499998, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12420000000000009, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23352535, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La1Ni1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.05534096, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25097.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25098", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25098" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25098" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Ba2Ni(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5927105893124036, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 281.6536001827557, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36125839241523816, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8109703674301585, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4285714285714284e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Ni1N6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.3939939, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25098.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25099", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25099" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25099" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Sr2Ni(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4586143670287854, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 244.84344472602677, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37643478241523776, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8124450245613337, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.002325385714285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr2Ni1N6O12", "name": "Full Formula" }, { "scalars": "peroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -97.58960745, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25099.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-251", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-251" }, { "name": "ICSD", "value": "644704" }, { "name": "ICSD", "value": "180960" }, { "name": "ICSD", "value": "76456" }, { "name": "ICSD", "value": "180958" }, { "name": "ICSD", "value": "167860" }, { "name": "ICSD", "value": "167806" }, { "name": "ICSD", "value": "180957" }, { "name": "ICSD", "value": "167902" }, { "name": "ICSD", "value": "180959" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-251" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tantalum nitride (1/1)", "Tantalum nitride - HT, delta", "Tantalum nitride - thin film", "Tantalum nitride - delta", "Tantalum nitride (1/1) - rocksalt type" ], "chemicalFormula": "TaN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.969107974673966, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 21.626516988515423, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.03894975619, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32676816833333255, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 747.0, 117.0, 117.0, 0.0, 0.0, 0.0 ], [ 117.0, 747.0, 117.0, 0.0, 0.0, 0.0 ], [ 117.0, 117.0, 747.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 62.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 62.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 62.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1.4, -0.2, -0.2, 0.0, 0.0, 0.0 ], [ -0.2, 1.4, -0.2, 0.0, 0.0, 0.0 ], [ -0.2, -0.2, 1.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 327.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 327.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 327.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 163.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.96, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ta1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.88380664, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-251.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2510", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2510" }, { "name": "ICSD", "value": "639318" }, { "name": "ICSD", "value": "104374" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2510" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Mercury zirconium (1/1)" ], "chemicalFormula": "ZrHg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.18802510842188, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.62270597300163, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17193506750000065, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 107.0, 102.0, 89.0, 0.0, 0.0, 0.0 ], [ 102.0, 107.0, 89.0, 0.0, 0.0, 0.0 ], [ 89.0, 89.0, 147.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 66.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 66.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 29.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 102.9, -93.1, -5.9, 0.0, 0.0, 0.0 ], [ -93.1, 102.9, -5.9, 0.0, 0.0, 0.0 ], [ -5.9, -5.9, 13.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 33.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 13.71, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr2Hg2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.39298043, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2510.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25100", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25100" }, { "name": "ICSD", "value": "69508" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25100" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel germanium oxide" ], "chemicalFormula": "Ni2GeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.873848406703972, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 143.6255667075921, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5065712471428572, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1356, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5714284285714285, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni4Ge2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.65593798, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25100.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25101", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25101" }, { "name": "ICSD", "value": "26748" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25101" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium calcium hexanitroniccolate" ], "chemicalFormula": "K2CaNi(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.583856303903922, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 291.1252419940655, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.294172291785454, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07046886524036466, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0544000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09090910454545455, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm3", "name": "Space Group" }, { "scalars": 202, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K2Ca1Ni1N6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.79509803, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25101.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25102", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25102" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25102" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "NiPb2(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.69307870792261, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 265.06130013303147, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7961505867009518, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.814845436751809, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00016092857142857144, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ni1Pb2N6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.80794876, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25102.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25103", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25103" }, { "name": "ICSD", "value": "1937" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25103" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium lead hexanitroniccolate" ], "chemicalFormula": "K2NiPb(NO2)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2780277912019637, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 314.133510420821, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1157189408763641, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06768038292218659, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7504, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0909007090909091, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm3", "name": "Space Group" }, { "scalars": 202, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K2Ni1Pb1N6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.57056757, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25103.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25104", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25104" }, { "name": "ICSD", "value": "79494" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25104" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilanthanum irido(IV)niccolate" ], "chemicalFormula": "La2NiIrO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.148082761219785, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 254.62876416681425, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.51513675175, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009117107999999874, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.301042605, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La4Ni2Ir2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -145.76406347, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25104.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25105", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25105" }, { "name": "ICSD", "value": "411740" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25105" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium nickel diphosphate(V)" ], "chemicalFormula": "SrNiP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.723800712126636, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 571.2429810565758, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.70968289022186, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7087000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18181824545454547, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Ni4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -302.18653219, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25105.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25107", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25107" }, { "name": "ICSD", "value": "22284" }, { "name": "ICSD", "value": "64878" }, { "name": "ICSD", "value": "64879" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25107" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel chloride hexahydrate", "Nickelbischofite" ], "chemicalFormula": "NiH12(ClO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9242142974579528, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 205.12023532719306, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3127523636885714, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01856430166666634, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0848, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09523808571428571, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ni1H12Cl2O6", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -97.96490523, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25107.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2511", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2511" }, { "name": "ICSD", "value": "154995" }, { "name": "ICSD", "value": "161394" }, { "name": "ICSD", "value": "161391" }, { "name": "ICSD", "value": "161392" }, { "name": "ICSD", "value": "161393" }, { "name": "ICSD", "value": "154994" }, { "name": "ICSD", "value": "36275" }, { "name": "ICSD", "value": "14324" }, { "name": "ICSD", "value": "154997" }, { "name": "ICSD", "value": "154998" }, { "name": "ICSD", "value": "161080" }, { "name": "ICSD", "value": "154996" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2511" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead fluoride - alpha", "Lead fluoride" ], "chemicalFormula": "PbF2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.049955638232854, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 202.3160666368504, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.683040095793333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02276641166666682, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3823, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pb4F8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.3614557, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2511.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25110", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25110" }, { "name": "ICSD", "value": "27651" }, { "name": "ICSD", "value": "69798" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25110" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilead bis(vanadate) - HT", "Trilead bis(vanadate) - gamma, HT" ], "chemicalFormula": "V2Pb3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.148315642048549, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 197.7966226289675, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0517992023076923, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03267426653840921, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0528999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V2Pb3O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.43122637, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25110.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25111", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25111" }, { "name": "ICSD", "value": "71320" }, { "name": "ICSD", "value": "71451" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25111" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tristrontium divanadate(IV)", "Tristrontium divanadium(IV) oxide" ], "chemicalFormula": "Sr3V2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.02224520312202, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 157.62737591121976, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9798031365625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5916000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666663333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 246.0, 58.0, 79.0, 0.0, 0.0, 0.0 ], [ 58.0, 246.0, 79.0, 0.0, 0.0, 0.0 ], [ 79.0, 79.0, 253.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 64.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 64.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 83.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.6, -0.7, -1.2, 0.0, 0.0, 0.0 ], [ -0.7, 4.6, -1.2, 0.0, 0.0, 0.0 ], [ -1.2, -1.2, 4.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr3V2O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.23367666, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25111.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25113", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25113" }, { "name": "ICSD", "value": "155162" }, { "name": "ICSD", "value": "10431" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25113" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium vanadate", "Indium vanadate - HT" ], "chemicalFormula": "VInO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.455451254979895, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 171.26014183172148, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.239585351666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9692999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V2In2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.97555623, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25113.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25116", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25116" }, { "name": "ICSD", "value": "39848" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25116" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium phyllo-vanado(III)octaphosphate(V)" ], "chemicalFormula": "Na3VP8O23", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.705956287326762, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1805.8489345531218, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.64202361667177, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4261000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.057142865, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_132", "name": "Space Group" }, { "scalars": 213, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "432", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na12V4P32O92", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -977.64418606, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25116.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25118", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25118" }, { "name": "ICSD", "value": "27011" }, { "name": "ICSD", "value": "1981" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25118" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Vanadium(III) oxide chloride" ], "chemicalFormula": "VClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1822230426067697, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 106.86180946241899, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1755605948366665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6416999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666668833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 146.0, 3.0, 33.0, 0.0, 0.0, 0.0 ], [ 3.0, 5.0, 2.0, 0.0, 0.0, 0.0 ], [ 33.0, 2.0, 130.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 2.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 50.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 2.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.3, -3.5, -1.8, 0.0, 0.0, 0.0 ], [ -3.5, 213.2, -2.8, 0.0, 0.0, 0.0 ], [ -1.8, -2.8, 8.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 543.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 518.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 39.98, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V2Cl2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.81904464, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25118.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25119", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25119" }, { "name": "ICSD", "value": "240256" }, { "name": "ICSD", "value": "152276" }, { "name": "ICSD", "value": "152277" }, { "name": "ICSD", "value": "152278" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25119" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Lead vanadium oxide", "Lead vanadate(IV)" ], "chemicalFormula": "VPbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.089661327751519, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 71.70397337928817, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1227499327499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02691623624999906, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4516999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19999976, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4mm", "name": "Space Group" }, { "scalars": 99, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 142.0, 79.0, 32.0, 0.0, 0.0, 0.0 ], [ 79.0, 142.0, 32.0, 0.0, 0.0, 0.0 ], [ 32.0, 32.0, 42.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 38.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 38.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 82.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.8, -5.0, -4.4, 0.0, 0.0, 0.0 ], [ -5.0, 10.8, -4.4, 0.0, 0.0, 0.0 ], [ -4.4, -4.4, 30.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 26.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.874845, 0.0 ], [ 0.0, 0.0, 0.0, -0.874845, 0.0, 0.0 ], [ -1.29685, -1.29685, -2.0466, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0466, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "V1Pb1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.40935843, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25119.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2512", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2512" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2512" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "AsPd5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.778529252004006, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 187.03534946575084, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.27597406583333256, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "As2Pd10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.3552034, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2512.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25120", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25120" }, { "name": "ICSD", "value": "89000" }, { "name": "ICSD", "value": "9499" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25120" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium europium(II) vanadate(III)", "Dieuropium(II) vanadate(IV)" ], "chemicalFormula": "Eu2VO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.419597241244421, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 93.74432326460644, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.065829354999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0005999999999994898, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1428494714285713, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu2V1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.41265931, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25120.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25121", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25121" }, { "name": "ICSD", "value": "28086" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25121" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium divanadium(IV) oxide" ], "chemicalFormula": "UV2O6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.7748226849858675, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 106.84304939027987, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0186348602777775, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0026110506944654333, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4112, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4445769333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31m", "name": "Space Group" }, { "scalars": 162, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1V2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.65298283, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25121.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25122", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25122" }, { "name": "ICSD", "value": "100601" }, { "name": "ICSD", "value": "62706" }, { "name": "ICSD", "value": "62707" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25122" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Bismuth vanadate - HT", "Bismuth vanadate" ], "chemicalFormula": "VBiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.812200066491523, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 157.9169524590559, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1516902708333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01609397666666812, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2590000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 198.0, 115.0, 92.0, 0.0, 0.0, -18.0 ], [ 115.0, 198.0, 92.0, 0.0, 0.0, 18.0 ], [ 92.0, 92.0, 166.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 41.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.0, 0.0 ], [ -18.0, 18.0, 0.0, 0.0, 0.0, 64.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.2, -4.5, -2.6, 0.0, 0.0, 3.8 ], [ -4.5, 9.2, -2.6, 0.0, 0.0, -3.8 ], [ -2.6, -2.6, 8.9, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 24.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.4, 0.0 ], [ 3.8, -3.8, 0.0, 0.0, 0.0, 17.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 128.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 126.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 129.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.44, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V2Bi2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.24301912, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25122.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25127", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25127" }, { "name": "ICSD", "value": "32688" }, { "name": "ICSD", "value": "159290" }, { "name": "ICSD", "value": "159286" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25127" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilutetium divanadate(IV)", "Lutetium divanadate(IV)", "Lutetium heptaoxodivanadate(IV)" ], "chemicalFormula": "Lu2V2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.515498399862915, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 249.14730833421933, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.273304386704545, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0029464072727360957, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1487999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18181677727272727, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu4V4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.96543589, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25127.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25128", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25128" }, { "name": "ICSD", "value": "261129" }, { "name": "ICSD", "value": "93594" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25128" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium tetravanado(III)divanadate(IV) - HT", "Strontium hexavanadium undecaoxide" ], "chemicalFormula": "SrV6O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.658473767780959, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 405.8335062438921, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6217341560416654, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03415255111112181, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5555555833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2V12O22", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -279.63059705, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25128.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25129", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25129" }, { "name": "ICSD", "value": "79405" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25129" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trizinc tetravanadium(III) hexakis(phosphate(V))" ], "chemicalFormula": "V4Zn3(PO4)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.785017091402839, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 425.47385219836985, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5867764596911207, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008392336486491736, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8885000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.216216227027027, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "V4Zn3P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -263.13903677, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25129.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2513", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2513" }, { "name": "ICSD", "value": "43104" }, { "name": "ICSD", "value": "24156" }, { "name": "ICSD", "value": "611228" }, { "name": "ICSD", "value": "24203" }, { "name": "ICSD", "value": "56021" }, { "name": "ICSD", "value": "52375" }, { "name": "ICSD", "value": "38428" }, { "name": "ICSD", "value": "611230" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2513" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sperrylite", "Platinum arsenide (1/2)", "Platinum diarsenide" ], "chemicalFormula": "As2Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.273813984365765, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 222.99996530330787, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5191380008333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0801999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 292.0, 60.0, 60.0, 0.0, 0.0, 0.0 ], [ 60.0, 292.0, 60.0, 0.0, 0.0, 0.0 ], [ 60.0, 60.0, 292.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 66.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 66.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 66.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.7, -0.6, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, 3.7, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, -0.6, 3.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 137.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 137.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 137.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "As8Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.71359337, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2513.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25131", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25131" }, { "name": "ICSD", "value": "172795" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25131" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium trioxovanadate" ], "chemicalFormula": "VCdO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.253485887324965, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 224.48667489084053, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.03427934125, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05602440799999986, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3733000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19999967000000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V4Cd4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -124.72485685, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25131.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25134", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25134" }, { "name": "ICSD", "value": "161368" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25134" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium calcium tetrakis(vanadate)" ], "chemicalFormula": "Na2CaV4O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.840783028787169, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 563.2776420057489, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5460670265789473, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 2.106578946658999e-05, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9046, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nbm", "name": "Space Group" }, { "scalars": 125, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4Ca2V8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -266.76306334, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25134.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25135", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25135" }, { "name": "ICSD", "value": "163600" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25135" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium diseleno(IV)trivanadate" ], "chemicalFormula": "RbV3(SeO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.629151741818176, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 538.2731456642589, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.998878238177083, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3219000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3", "name": "Space Group" }, { "scalars": 173, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb2V6Se4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -233.82055965, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25135.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25137", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25137" }, { "name": "ICSD", "value": "28929" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25137" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium vanadium(III) oxide" ], "chemicalFormula": "SmVO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.930768453784516, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 59.7295750974881, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.95624582075, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25018079349999844, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10890000000000022, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4000285, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm1V1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.59479818, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25137.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25138", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25138" }, { "name": "ICSD", "value": "28926" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25138" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium vanadium(III) oxide" ], "chemicalFormula": "CeVO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.58868396686991, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.24895049344496, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0031480467500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23136621849999983, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017800000000001148, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.60000516, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1V1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.05150819, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25138.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25139", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25139" }, { "name": "ICSD", "value": "90908" }, { "name": "ICSD", "value": "72175" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25139" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth dimagnesium vanadate", "Bismuth dimagnesium vanadate(V)" ], "chemicalFormula": "Mg2VBiO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.8326133237283, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 278.0007179542887, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5458811387500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007816572999978177, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2573, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg4V2Bi2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.64769046, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25139.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2514", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2514" }, { "name": "ICSD", "value": "26875" }, { "name": "ICSD", "value": "642724" }, { "name": "ICSD", "value": "642725" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2514" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium phosphide" ], "chemicalFormula": "Mg3P2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.038035377024539, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 879.0601875154798, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6739857602380951, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6067999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia3", "name": "Space Group" }, { "scalars": 206, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mg24P16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.68861416, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2514.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25140", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25140" }, { "name": "ICSD", "value": "15607" }, { "name": "ICSD", "value": "152692" }, { "name": "ICSD", "value": "81703" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25140" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Wakefieldite-(Gd)", "Gadolinium vanadate" ], "chemicalFormula": "GdVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.2914647794766, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 170.833828914446, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1893624866666657, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9685, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1651074666666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Gd2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -115.12908696, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25140.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25142", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25142" }, { "name": "ICSD", "value": "69800" }, { "name": "ICSD", "value": "67604" }, { "name": "ICSD", "value": "67605" }, { "name": "ICSD", "value": "29359" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25142" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilead bis(vanadate) - alpha", "Trilead bis(vanadate) - alpha, LT", "Trilead bis(vanadate) - LT" ], "chemicalFormula": "V2Pb3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.709293695971334, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 210.73942437965133, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.081303988461539, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003169480384562995, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9798999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2", "name": "Space Group" }, { "scalars": 5, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V2Pb3O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.81478859, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25142.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25143", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25143" }, { "name": "ICSD", "value": "39370" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25143" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium rubidium gadolinium vanadate" ], "chemicalFormula": "K2RbGdV2O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.651663061511873, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 250.46466070177732, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7308852910714276, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3851999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4965289285714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K2Rb1Gd1V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.15261188, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25143.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25144", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25144" }, { "name": "ICSD", "value": "40392" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25144" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium vanadate(III)" ], "chemicalFormula": "DyVO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.423412613859059, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 233.9251877413189, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3087046647500005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5488, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.399999995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Dy4V4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -164.9526376, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25144.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25145", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25145" }, { "name": "ICSD", "value": "22303" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25145" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Vanadium(IV) oxide", "Paramontroseite" ], "chemicalFormula": "VO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.059460320956473, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 135.70828177176614, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.441694109999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04593054416661069, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3754999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333304166666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 126.0, 116.0, 67.0, 0.0, 0.0, 0.0 ], [ 116.0, 292.0, 127.0, 0.0, 0.0, 0.0 ], [ 67.0, 127.0, 322.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 123.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 54.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 44.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 12.7, -4.7, -0.8, 0.0, 0.0, 0.0 ], [ -4.7, 5.9, -1.3, 0.0, 0.0, 0.0 ], [ -0.8, -1.3, 3.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 22.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 151.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.75, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.74923923, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25145.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25146", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25146" }, { "name": "ICSD", "value": "36464" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25146" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead divanadate" ], "chemicalFormula": "V2PbO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.870969722266234, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 276.18735001390024, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2286562430555565, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2575000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V4Pb2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.8979607, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25146.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25148", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25148" }, { "name": "ICSD", "value": "2576" }, { "name": "ICSD", "value": "28489" }, { "name": "ICSD", "value": "2575" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25148" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tungsten divanadate(III)", "Tungsten divanadium(III) oxide" ], "chemicalFormula": "V2WO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.253544186014557, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 202.72021808635603, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.420285630833334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0726999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.44444443888888885, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V4W2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.16321812, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25148.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2515", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2515" }, { "name": "ICSD", "value": "626546" }, { "name": "ICSD", "value": "102834" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2515" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Chromium platinum (1/3)" ], "chemicalFormula": "CrPt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 17.544106496480982, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.315141873742625, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.258155402499999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6859734, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 332.0, 180.0, 180.0, 0.0, 0.0, 0.0 ], [ 180.0, 332.0, 180.0, 0.0, 0.0, 0.0 ], [ 180.0, 180.0, 332.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 115.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 115.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 115.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.9, -1.7, -1.7, 0.0, 0.0, 0.0 ], [ -1.7, 4.9, -1.7, 0.0, 0.0, 0.0 ], [ -1.7, -1.7, 4.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 231.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 231.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 231.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cr1Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.83570656, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2515.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25150", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25150" }, { "name": "ICSD", "value": "81056" }, { "name": "ICSD", "value": "88978" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25150" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium vanadate(IV)", "Calcium vanadium(IV) oxide" ], "chemicalFormula": "CaVO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.1025575086120325, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 225.0735557742374, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9415820877499996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0015952245000576681, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23540000000000028, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19999998000000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 276.0, 98.0, 122.0, 0.0, 0.0, 0.0 ], [ 98.0, 226.0, 113.0, 0.0, 0.0, 0.0 ], [ 122.0, 113.0, 280.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 71.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 98.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 91.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.8, -1.3, -1.6, 0.0, 0.0, 0.0 ], [ -1.3, 5.9, -1.8, 0.0, 0.0, 0.0 ], [ -1.6, -1.8, 5.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 160.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 158.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 161.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca4V4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -147.20830378, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25150.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25151", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25151" }, { "name": "ICSD", "value": "78511" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25151" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead divanadium(III) bis(diphosphate)" ], "chemicalFormula": "V2P4PbO14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9952602425760513, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 273.05447059345187, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6497843418990916, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0420999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19047617142857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "V2P4Pb1O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.02317442, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25151.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25152", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25152" }, { "name": "ICSD", "value": "300101" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25152" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium vanadium diphosphate" ], "chemicalFormula": "RbVP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.256658245867816, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 632.9833497762679, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7540896188582242, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9475, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1818181590909091, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Rb4V4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -316.39651405, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25152.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25153", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25153" }, { "name": "ICSD", "value": "6108" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25153" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium catena-vanadate" ], "chemicalFormula": "TlVO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.649783181742327, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 356.6010453372153, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.02371776975, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9722, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl4V4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.32305026, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25153.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25154", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25154" }, { "name": "ICSD", "value": "20764" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25154" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vanadium tris(catena-phosphate(V))" ], "chemicalFormula": "V(PO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8146527728682385, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 339.6499900506179, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6645838904258246, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2644, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15384614615384615, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V2P6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -192.70005556, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25154.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25155", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25155" }, { "name": "ICSD", "value": "170739" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25155" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium vanadium selenite" ], "chemicalFormula": "CsV3(SeO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.834368391067719, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 550.5519667021763, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0060441803993063, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3071, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3", "name": "Space Group" }, { "scalars": 173, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs2V6Se4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -233.85903787, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25155.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25156", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25156" }, { "name": "ICSD", "value": "75159" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25156" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium vanadium oxide (1/6/11)" ], "chemicalFormula": "NaV6O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.144899909974949, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 404.3336997651, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4583422285416656, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.035752097152823126, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2906000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49999995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2V12O22", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -273.00627059, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25156.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25157", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25157" }, { "name": "ICSD", "value": "66699" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25157" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dioxovanadium phosphate" ], "chemicalFormula": "BaVPO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.026686592596782, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 519.9968317547994, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.88837733978836, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4690000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4V4P4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -264.49021817, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25157.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25159", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25159" }, { "name": "ICSD", "value": "410568" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25159" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetravanado(IV)divanadate(III)" ], "chemicalFormula": "KV6O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.226478211009335, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 409.1871089486968, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.479452927708333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.026464175451366145, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5000000944444445, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2V12O22", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -273.33834245, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25159.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2516", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2516" }, { "name": "ICSD", "value": "653464" }, { "name": "ICSD", "value": "653468" }, { "name": "ICSD", "value": "653460" }, { "name": "ICSD", "value": "653454" }, { "name": "ICSD", "value": "653455" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2516" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium zinc (1/1)" ], "chemicalFormula": "YZn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.559415827320011, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0922194835718, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35539553500000043, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 83.0, 48.0, 48.0, 0.0, 0.0, 0.0 ], [ 48.0, 83.0, 48.0, 0.0, 0.0, 0.0 ], [ 48.0, 48.0, 83.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 41.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 41.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 20.9, -7.6, -7.6, 0.0, 0.0, 0.0 ], [ -7.6, 20.9, -7.6, 0.0, 0.0, 0.0 ], [ -7.6, -7.6, 20.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.94, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y1Zn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.45119361, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2516.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25160", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25160" }, { "name": "ICSD", "value": "416170" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25160" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium oxovanadate(V)" ], "chemicalFormula": "Na5VO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.562939625538589, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 637.24561407537, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0742011169318175, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002432051363621568, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.239, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na20V4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -231.76957878, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25160.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25164", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25164" }, { "name": "ICSD", "value": "66700" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25164" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium dioxovanadium phosphate" ], "chemicalFormula": "SrVPO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.697414460139806, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 477.00972045437885, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8922234628439147, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4421, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4V4P4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -263.65731408, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25164.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25165", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25165" }, { "name": "ICSD", "value": "65696" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25165" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium vanadium(III) diphosphate" ], "chemicalFormula": "NaVP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.029496046782838, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 543.4638676694599, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7255782461309512, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1109999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18181811590909092, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na4V4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -316.53195551, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25165.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25168", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25168" }, { "name": "ICSD", "value": "161369" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25168" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disilver calcium tetrakis(vanadate)" ], "chemicalFormula": "CaV4(AgO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8463835020039174, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 562.5869900475749, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2192303952631587, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9174000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nbm", "name": "Space Group" }, { "scalars": 125, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca2V8Ag4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -260.41881897, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25168.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25169", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25169" }, { "name": "ICSD", "value": "8232" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25169" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium dithorium tris(vanadate)" ], "chemicalFormula": "KTh2V3O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.139193054638889, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 547.9939129644849, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.071167263055555, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3008999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K2Th4V6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -288.37974028, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25169.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2517", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2517" }, { "name": "ICSD", "value": "158275" }, { "name": "ICSD", "value": "42453" }, { "name": "ICSD", "value": "25595" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2517" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dicalcium silicide", "Calcium silicide (2/1)", "Calcium silicide" ], "chemicalFormula": "Ca2Si", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1651876328872968, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 332.0529286004422, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4634459358333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2911999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 50.0, 20.0, 23.0, 0.0, 0.0, 0.0 ], [ 20.0, 71.0, 31.0, 0.0, 0.0, 0.0 ], [ 23.0, 31.0, 71.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 21.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 33.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 20.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 24.3, -4.1, -6.1, 0.0, 0.0, 0.0 ], [ -4.1, 18.2, -6.7, 0.0, 0.0, 0.0 ], [ -6.1, -6.7, 19.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 48.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 30.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 50.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca8Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.25241807, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2517.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25170", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25170" }, { "name": "ICSD", "value": "68625" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25170" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium vanadium(III) diphosphate" ], "chemicalFormula": "KVP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.855086543947366, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 614.1379536371074, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7575942247673155, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0684, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18181817954545454, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4V4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -317.08483195, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25170.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25172", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25172" }, { "name": "ICSD", "value": "76437" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25172" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tribarium tungstate" ], "chemicalFormula": "Ba3WO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.321955496841427, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.71430018749476, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.812667608750001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05364449549999861, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9798, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 206.0, 40.0, 40.0, 0.0, 0.0, 0.0 ], [ 40.0, 206.0, 40.0, 0.0, 0.0, 0.0 ], [ 40.0, 40.0, 206.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.2, -0.8, -0.8, 0.0, -0.0, 0.0 ], [ -0.8, 5.2, -0.8, 0.0, 0.0, -0.0 ], [ -0.8, -0.8, 5.2, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 103.4, -0.0, -0.0 ], [ -0.0, 0.0, 0.0, -0.0, 103.4, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, -0.0, 103.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 8.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba3W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.91460489, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25172.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25173", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25173" }, { "name": "ICSD", "value": "67880" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25173" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilead magnesium tungstate" ], "chemicalFormula": "MgPb2WO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.041188422092235, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 131.97003594508843, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1417219332500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010886316750000624, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7567999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.43e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg1Pb2W1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.41863621, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25173.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25174", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25174" }, { "name": "ICSD", "value": "150496" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25174" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tungsten oxide (3/1)" ], "chemicalFormula": "W3O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.25931266978244, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.51644828521664, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4008873696874993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1630229068749998, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.13875e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "W6O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.90802242, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25174.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25175", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25175" }, { "name": "ICSD", "value": "72634" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25175" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium tungsten oxide (1/2/6)" ], "chemicalFormula": "Cs(WO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.796010963791674, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 291.53790066562794, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.219848304166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014457534722225773, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1111111111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2W4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.8997847, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25175.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25176", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25176" }, { "name": "ICSD", "value": "93376" }, { "name": "ICSD", "value": "93377" }, { "name": "ICSD", "value": "99879" }, { "name": "ICSD", "value": "99880" }, { "name": "ICSD", "value": "75981" }, { "name": "ICSD", "value": "81550" }, { "name": "ICSD", "value": "93374" }, { "name": "ICSD", "value": "56110" }, { "name": "ICSD", "value": "164726" }, { "name": "ICSD", "value": "77337" }, { "name": "ICSD", "value": "155514" }, { "name": "ICSD", "value": "93373" }, { "name": "ICSD", "value": "155518" }, { "name": "ICSD", "value": "93375" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25176" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead tungstate - fergusonite-type", "Stolzite", "Lead tungstate - LP, scheelite-type", "Lead tungstate oxide (1.02/1/0.13)", "Lead tungstate oxide (1.03/1/0.02)", "Lead tungstate" ], "chemicalFormula": "PbWO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.957997229473836, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 189.89894656406875, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.009410621666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.050400817083334104, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5629999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb2W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.59533273, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25176.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25177", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25177" }, { "name": "ICSD", "value": "23584" }, { "name": "ICSD", "value": "171327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25177" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth tungstate", "Dibismuth tungstate", "Russellite", "Perovskite" ], "chemicalFormula": "Bi2WO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.900122220644798, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 260.38280842414633, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9666235636111113, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9044999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3333333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Aea2", "name": "Space Group" }, { "scalars": 41, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi4W2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.94495283, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25177.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25178", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25178" }, { "name": "ICSD", "value": "27197" }, { "name": "ICSD", "value": "99605" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25178" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaindium tungsten oxide" ], "chemicalFormula": "In6WO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.222960704525998, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 244.78099930251574, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.046972388157895, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013335006249976189, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3918999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In6W1O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.62881413, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25178.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25179", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25179" }, { "name": "ICSD", "value": "65780" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25179" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium ditungstate - II" ], "chemicalFormula": "Na2W2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.961132258853464, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 292.85414609411674, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.234226599431818, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4570999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.636363636363636e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4W4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.10213935, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25179.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25180", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25180" }, { "name": "ICSD", "value": "20934" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25180" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dineodymium tungsten oxide" ], "chemicalFormula": "Nd2WO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.139181028585963, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 528.7542870923435, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.246408850555556, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7285, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd8W4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -291.03494603, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25180.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25181", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25181" }, { "name": "ICSD", "value": "62885" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25181" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dierbium tungstate - V" ], "chemicalFormula": "Er2WO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.617301162943807, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 473.540090196453, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3295231694444443, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007846012222215037, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8181999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er8W4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -292.45022171, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25181.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25182", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25182" }, { "name": "ICSD", "value": "61399" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25182" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Monooxodilead(II)tetraoxotungstate(VI)" ], "chemicalFormula": "Pb2WO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.480348674156557, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 301.1193689548878, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.88534436515625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.031543214687500765, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0894000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb4W2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.51467769, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25182.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25183", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25183" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25183" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Ca2PdWO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.540625813917181, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 279.5698426309925, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.23039485925, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2996785075000137, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.198882815, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imm2", "name": "Space Group" }, { "scalars": 44, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca4Pd2W2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.96324253, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25183.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25186", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25186" }, { "name": "ICSD", "value": "20105" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25186" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dineodymium tungsten oxide" ], "chemicalFormula": "Nd2WO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.316250593995154, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 515.9572552492117, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2120991916666677, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03430965888889759, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1133, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd8W4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -289.79979831, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25186.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25188", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25188" }, { "name": "ICSD", "value": "260290" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25188" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dineodymium(III) tris(tungstate(VI))" ], "chemicalFormula": "Nd2(WO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.6323136349066, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 516.7641179476838, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.730162248529412, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025226380588225794, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9463, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4W6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -265.13891554, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25188.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25190", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25190" }, { "name": "ICSD", "value": "62884" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25190" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dierbium tungstate - III" ], "chemicalFormula": "Er2WO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.008149742530826, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 452.9939761862751, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3373691816666673, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6861000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er8W4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -292.73267815, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25190.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25192", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25192" }, { "name": "ICSD", "value": "78180" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25192" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilanthanum tungstate" ], "chemicalFormula": "La2(WO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.3094785739093595, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 537.5873144967267, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7664313467647066, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015683168676520864, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.048100000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4W6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -267.00811043, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25192.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-252", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-252" }, { "name": "ICSD", "value": "53945" }, { "name": "ICSD", "value": "616439" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-252" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Beryllium telluride" ], "chemicalFormula": "BeTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.98510698219432, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 45.505511938658934, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36417955999999974, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0176, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.1684, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.1684, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.1684 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.097226, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Be1Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.60037396, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-252.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2520", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2520" }, { "name": "ICSD", "value": "43648" }, { "name": "ICSD", "value": "52325" }, { "name": "ICSD", "value": "651688" }, { "name": "ICSD", "value": "658026" }, { "name": "ICSD", "value": "651692" }, { "name": "ICSD", "value": "651696" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2520" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium antimonide", "Thulium antimonide (1/1)" ], "chemicalFormula": "TmSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.35330484412986, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.78659570332367, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0628299324999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.72995075, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2520.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25201", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25201" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25201" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Bi(PdO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.3806204140833405, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 218.6048468183067, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0066993271428564, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09793844571428778, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0200021, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi2Pd4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.41597257, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25201.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25205", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25205" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25205" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Si4Cu5O14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.78055678685105, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 287.2852137512852, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0282715507608695, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11947198092390376, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.043396421739130435, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Si4Cu5O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.11110424, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25205.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25208", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25208" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25208" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "BiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.534841782199097, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.42932622516463, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0572424966666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4215201158333315, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Bi4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.08347179, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25208.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25214", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25214" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25214" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "NbO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.089621942317269, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 81.50307239915684, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6280075225000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28384010833333306, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18904701666666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.93304055, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25214.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2522", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2522" }, { "name": "ICSD", "value": "104312" }, { "name": "ICSD", "value": "639078" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2522" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury lutetium (1/1)" ], "chemicalFormula": "LuHg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.76340953998207, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.86053476545211, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.47095467499999977, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06780000000000008, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Lu1Hg1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.77170029, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2522.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25225", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25225" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25225" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Ba2(CuO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.341143320887457, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 349.00439030007277, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.733802357954545, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05537752045454525, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08621125909090908, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fmmm", "name": "Space Group" }, { "scalars": 69, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Cu6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -121.2425726, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25225.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25229", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25229" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25229" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "CuO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7317831857268864, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 141.58189381603628, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3655114206249994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5880946375000002, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00131435, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cu4O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.25229244, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25229.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2523", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2523" }, { "name": "ICSD", "value": "649503" }, { "name": "ICSD", "value": "105774" }, { "name": "ICSD", "value": "105775" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2523" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Platinum plutonium (3/1)" ], "chemicalFormula": "PuPt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 19.118509871450385, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 72.02471482222418, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6857755367187508, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.099282775, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.23940299, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2523.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2524", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2524" }, { "name": "ICSD", "value": "634817" }, { "name": "ICSD", "value": "165732" }, { "name": "ICSD", "value": "103848" }, { "name": "ICSD", "value": "103849" }, { "name": "ICSD", "value": "657582" }, { "name": "ICSD", "value": "634804" }, { "name": "ICSD", "value": "106734" }, { "name": "ICSD", "value": "634813" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2524" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium gallium (1/2)", "Gallium neodymium (2/1)" ], "chemicalFormula": "NdGa2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.886526436422595, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 68.40530850635368, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6932774949999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.666666666666666e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd1Ga2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.90825231, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2524.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25248", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25248" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25248" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li4(CuO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.791992725970735, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 275.35431506740474, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5238233355769226, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0341460080769318, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06890208846153846, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li8Cu6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.28198049, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25248.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2525", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2525" }, { "name": "ICSD", "value": "605672" }, { "name": "ICSD", "value": "58345" }, { "name": "ICSD", "value": "605674" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2525" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver praseodymium (1/1)" ], "chemicalFormula": "PrAg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.582055607020892, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 54.48416668790063, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2471084849999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0002782, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr1Ag1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.10436403, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2525.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25257", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25257" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25257" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li15Bi4(PdO10)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.3079430138976145, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 460.77152434746785, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8119596398780493, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02524008006096956, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03420000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024390243902439025, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li15Bi4Pd2O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -213.46407049, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25257.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25262", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25262" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25262" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "TiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.531484891610086, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 150.2147379102473, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3398021072222215, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17869182333333278, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.712, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ti4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -105.53608265, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25262.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2529", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2529" }, { "name": "ICSD", "value": "108689" }, { "name": "ICSD", "value": "649223" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2529" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium rhodium (1/2)" ], "chemicalFormula": "PrRh2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.067428159178313, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 114.37674128057898, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6420009783333332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr2Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.80583539, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2529.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-253", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-253" }, { "name": "ICSD", "value": "603233" }, { "name": "ICSD", "value": "624934" }, { "name": "ICSD", "value": "624937" }, { "name": "ICSD", "value": "624939" }, { "name": "ICSD", "value": "150739" }, { "name": "ICSD", "value": "102644" }, { "name": "ICSD", "value": "102645" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-253" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt scandium (2/1)", "Scandium cobalt (1/2)" ], "chemicalFormula": "ScCo2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.587950235236759, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0809994075796, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35023303333333305, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5918295333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 189.0, 119.0, 119.0, 0.0, 0.0, 0.0 ], [ 119.0, 189.0, 119.0, 0.0, 0.0, 0.0 ], [ 119.0, 119.0, 189.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 59.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 59.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 59.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.3, -4.0, -4.0, 0.0, 0.0, 0.0 ], [ -4.0, 10.3, -4.0, 0.0, 0.0, 0.0 ], [ -4.0, -4.0, 10.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc2Co4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.20266454, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-253.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2530", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2530" }, { "name": "ICSD", "value": "60434" }, { "name": "ICSD", "value": "642398" }, { "name": "ICSD", "value": "642399" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2530" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium telluride" ], "chemicalFormula": "Li2Te", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.378537310160671, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.5378934885136, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0379118333333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4981999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Li2Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.07386179, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2530.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25301", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25301" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25301" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Ti(SiO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0593421096339153, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.1479323563651, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.323135789351851, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03945998138888385, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3233000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti2Si4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.1130422, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25301.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25305", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25305" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25305" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Y2Ti2S2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.16893949995957, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 166.36407762594848, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.338325178882577, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7881, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Y2Ti2S2O5", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -93.54935068, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25305.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2531", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2531" }, { "name": "ICSD", "value": "622723" }, { "name": "ICSD", "value": "602660" }, { "name": "ICSD", "value": "602661" }, { "name": "ICSD", "value": "622729" }, { "name": "ICSD", "value": "622735" }, { "name": "ICSD", "value": "622770" }, { "name": "ICSD", "value": "622755" }, { "name": "ICSD", "value": "622742" }, { "name": "ICSD", "value": "622718" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2531" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt erbium nitride (17/2/2)", "Cobalt erbium (17/2)" ], "chemicalFormula": "Er2Co17", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.28113624262375, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 478.1989595632194, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10438783210526326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3408921236842104, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er4Co34", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -263.98776043, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2531.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25317", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25317" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25317" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3(CuO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5172468750901134, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0467503837896, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.569346630555556, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03388230333333819, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11095344444444445, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2", "name": "Space Group" }, { "scalars": 5, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li3Cu2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.98126279, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25317.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2532", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2532" }, { "name": "ICSD", "value": "649415" }, { "name": "ICSD", "value": "649417" }, { "name": "ICSD", "value": "649423" }, { "name": "ICSD", "value": "77937" }, { "name": "ICSD", "value": "29402" }, { "name": "ICSD", "value": "649406" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2532" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium telluride (1/1)", "Praseodymium(II) telluride" ], "chemicalFormula": "PrTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.7538006263649955, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 66.01725873735464, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4407517400000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr1Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.80233053, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2532.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2533", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2533" }, { "name": "ICSD", "value": "56018" }, { "name": "ICSD", "value": "75198" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2533" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium(IV) oxide - HT" ], "chemicalFormula": "NbO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.633252239692056, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.63771547920209, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.880070605833333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.031777025000000236, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06670621666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 351.0, 168.0, 168.0, 0.0, 0.0, 0.0 ], [ 168.0, 317.0, 230.0, 0.0, 0.0, 0.0 ], [ 168.0, 230.0, 317.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 231.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 89.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 89.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 4.0, -1.2, -1.2, 0.0, 0.0, 0.0 ], [ -1.2, 7.0, -4.4, 0.0, 0.0, 0.0 ], [ -1.2, -4.4, 7.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 235.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 235.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 235.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.44541905, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2533.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25333", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25333" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25333" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "BiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.586270544164446, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 186.4163672426576, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0987436941666662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3800189183333318, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333333333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Bi4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.58148616, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25333.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2534", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2534" }, { "name": "ICSD", "value": "43424" }, { "name": "ICSD", "value": "107946" }, { "name": "ICSD", "value": "656314" }, { "name": "ICSD", "value": "657341" }, { "name": "ICSD", "value": "600516" }, { "name": "ICSD", "value": "41674" }, { "name": "ICSD", "value": "53964" }, { "name": "ICSD", "value": "167764" }, { "name": "ICSD", "value": "43359" }, { "name": "ICSD", "value": "610533" }, { "name": "ICSD", "value": "610534" }, { "name": "ICSD", "value": "610535" }, { "name": "ICSD", "value": "610536" }, { "name": "ICSD", "value": "610537" }, { "name": "ICSD", "value": "610538" }, { "name": "ICSD", "value": "610539" }, { "name": "ICSD", "value": "610540" }, { "name": "ICSD", "value": "610541" }, { "name": "ICSD", "value": "610543" }, { "name": "ICSD", "value": "610545" }, { "name": "ICSD", "value": "610546" }, { "name": "ICSD", "value": "610547" }, { "name": "ICSD", "value": "67786" }, { "name": "ICSD", "value": "41981" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2534" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Gallium arsenide", "Gallium arsenic", "Gallium arsenide - ZnS-type" ], "chemicalFormula": "GaAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.053198509681631, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 47.53187264507629, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3504512500000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18869999999999987, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 99.0, 41.0, 41.0, 0.0, 0.0, 0.0 ], [ 41.0, 99.0, 41.0, 0.0, 0.0, 0.0 ], [ 41.0, 41.0, 99.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 51.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 51.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 51.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.3, -3.9, -3.9, 0.0, 0.0, 0.0 ], [ -3.9, 13.3, -3.9, 0.0, 0.0, 0.0 ], [ -3.9, -3.9, 13.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 19.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.29716, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.29716, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.29716 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.171565, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Ga1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.38980253, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2534.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2536", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2536" }, { "name": "ICSD", "value": "75792" }, { "name": "ICSD", "value": "108072" }, { "name": "ICSD", "value": "42532" }, { "name": "ICSD", "value": "30448" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2536" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel boride (2/1)" ], "chemicalFormula": "Ni2B", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.11440597329526, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 52.46901305829644, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2899433338888879, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 354.0, 171.0, 171.0, 0.0, 0.0, 0.0 ], [ 171.0, 401.0, 211.0, 0.0, 0.0, 0.0 ], [ 171.0, 211.0, 401.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 132.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 86.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 86.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.9, -1.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, 3.7, -1.5, 0.0, 0.0, 0.0 ], [ -1.1, -1.5, 3.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 250.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 248.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 251.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni4B2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.20525795, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2536.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2537", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2537" }, { "name": "ICSD", "value": "656242" }, { "name": "ICSD", "value": "76604" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2537" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium(IV) sulfide - HP, HT", "Neodymium sulfide (1/2)" ], "chemicalFormula": "NdS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.576109028507839, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.10439404166523, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6634414193750006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.522037533333335, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0718081, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd2S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.37184441, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2537.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25372", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25372" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25372" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "chemicalFormula": "LiCuO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.769805309774432, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 35.67895305937966, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3829072831250002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07322798249999973, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4999858, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 247.0, 88.0, 65.0, -6.0, -0.0, 0.0 ], [ 88.0, 247.0, 65.0, 6.0, 0.0, 0.0 ], [ 65.0, 65.0, 185.0, 0.0, 0.0, 0.0 ], [ -6.0, 6.0, 0.0, 50.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 50.0, -6.0 ], [ 0.0, 0.0, 0.0, 0.0, -6.0, 80.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.9, -1.4, -1.2, 0.8, 0.0, -0.0 ], [ -1.4, 4.9, -1.2, -0.8, -0.0, -0.0 ], [ -1.2, -1.2, 6.2, -0.0, -0.0, 0.0 ], [ 0.8, -0.8, -0.0, 20.2, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, 20.2, 1.6 ], [ -0.0, -0.0, 0.0, -0.0, 1.6, 12.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 122.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li1Cu1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.0057729, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25372.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25378", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25378" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25378" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "CuO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.631567982288708, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 34.25532340362202, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5397208808333325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1564383295833336, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32845736666666664, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cu1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.18445083, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25378.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2538", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2538" }, { "name": "ICSD", "value": "652577" }, { "name": "ICSD", "value": "658903" }, { "name": "ICSD", "value": "43692" }, { "name": "ICSD", "value": "602005" }, { "name": "ICSD", "value": "604311" }, { "name": "ICSD", "value": "652568" }, { "name": "ICSD", "value": "415741" }, { "name": "ICSD", "value": "652574" }, { "name": "ICSD", "value": "656501" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2538" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium silicide (5/3)" ], "chemicalFormula": "Y5Si3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.436240878623979, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 395.8618762007049, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7190799487500001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.25e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Y10Si6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.73982832, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2538.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25380", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25380" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25380" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "CuPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4889845350959683, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 168.97285398692046, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7468895456121771, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15283490168831015, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.142857142857142e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cu2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.17144482, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25380.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25385", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25385" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25385" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li(CuO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.599650515045143, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 142.98369746717822, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.097930253571428, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.032500988392858865, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4209926571428571, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li2Cu4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.44988746, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25385.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-254", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-254" }, { "name": "ICSD", "value": "63050" }, { "name": "ICSD", "value": "155557" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-254" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium trifluoride", "Fluocerite-(Nd)", "Neodymium fluoride" ], "chemicalFormula": "NdF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.332445316834587, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 316.6191278486459, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.439987830059167, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 7.6164000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3c1", "name": "Space Group" }, { "scalars": 165, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd6F18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.73017558, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-254.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2540", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2540" }, { "name": "ICSD", "value": "653028" }, { "name": "ICSD", "value": "106143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2540" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Technetium vanadium (1/1)" ], "chemicalFormula": "VTc", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.926399491507864, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 27.70693356682194, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37964444250000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 483.0, 139.0, 139.0, 0.0, 0.0, 0.0 ], [ 139.0, 483.0, 139.0, 0.0, 0.0, 0.0 ], [ 139.0, 139.0, 483.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 101.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 101.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 101.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.4, -0.5, -0.5, 0.0, 0.0, 0.0 ], [ -0.5, 2.4, -0.5, 0.0, 0.0, 0.0 ], [ -0.5, -0.5, 2.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 254.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 125.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 254.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 254.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 129.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V1Tc1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.19572972, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2540.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25400", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25400" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25400" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2TiPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5626111035682095, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 280.875529158127, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5870577564384916, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13177155049479072, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23119999999999985, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08333331666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li4Ti2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -174.04772637, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25400.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25401", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25401" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25401" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2TiPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0193161479703576, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 193.28075263718623, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7271540967724337, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26436970025132744, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22222222777777778, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li4Ti2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.03783955, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25401.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25405", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25405" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25405" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiCuPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.448865148877307, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 177.6222755221763, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1680172005356546, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.062081445096159094, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1249999875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li2Cu2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.22097755, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25405.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2541", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2541" }, { "name": "ICSD", "value": "652690" }, { "name": "ICSD", "value": "106062" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2541" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium thallium (1/1)", "Samarium thallium (1/1) - LT" ], "chemicalFormula": "SmTl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.220338053166223, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.27310614378143, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3825950250000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm2Tl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.7000041, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2541.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25417", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25417" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25417" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "chemicalFormula": "LiTiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.90459247778329, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 36.91705877825622, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.970415339791667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022243522500000168, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008373675, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 307.0, 91.0, 48.0, -5.0, -0.0, 0.0 ], [ 91.0, 307.0, 48.0, 5.0, -0.0, 0.0 ], [ 48.0, 48.0, 229.0, 0.0, 0.0, 0.0 ], [ -5.0, 5.0, 0.0, 57.0, 0.0, -0.0 ], [ -0.0, 0.0, 0.0, 0.0, 57.0, -5.0 ], [ 0.0, 0.0, 0.0, 0.0, -5.0, 108.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.7, -1.0, -0.6, 0.4, 0.0, 0.0 ], [ -1.0, 3.7, -0.6, -0.4, 0.0, -0.0 ], [ -0.6, -0.6, 4.6, 0.0, -0.0, -0.0 ], [ 0.4, -0.4, 0.0, 17.6, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 0.0, 17.6, 0.8 ], [ 0.0, -0.0, -0.0, 0.0, 0.8, 9.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 135.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li1Ti1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.15513128, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25417.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25418", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25418" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25418" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiTiPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.248427412126344, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 309.87131035775695, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6895839447510834, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025884913409086607, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8265000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li2Ti2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -167.31147584, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25418.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2542", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2542" }, { "name": "ICSD", "value": "15620" }, { "name": "ICSD", "value": "62726" }, { "name": "ICSD", "value": "62727" }, { "name": "ICSD", "value": "62728" }, { "name": "ICSD", "value": "62729" }, { "name": "ICSD", "value": "62730" }, { "name": "ICSD", "value": "62731" }, { "name": "ICSD", "value": "163468" }, { "name": "ICSD", "value": "62733" }, { "name": "ICSD", "value": "62734" }, { "name": "ICSD", "value": "62735" }, { "name": "ICSD", "value": "62736" }, { "name": "ICSD", "value": "62737" }, { "name": "ICSD", "value": "62738" }, { "name": "ICSD", "value": "391224" }, { "name": "ICSD", "value": "616377" }, { "name": "ICSD", "value": "34237" }, { "name": "ICSD", "value": "34238" }, { "name": "ICSD", "value": "62534" }, { "name": "ICSD", "value": "601160" }, { "name": "ICSD", "value": "62732" }, { "name": "ICSD", "value": "41485" }, { "name": "ICSD", "value": "56144" }, { "name": "ICSD", "value": "31825" }, { "name": "ICSD", "value": "29271" }, { "name": "ICSD", "value": "20703" }, { "name": "ICSD", "value": "31072" }, { "name": "ICSD", "value": "163819" }, { "name": "ICSD", "value": "77373" }, { "name": "ICSD", "value": "162675" }, { "name": "ICSD", "value": "61181" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2542" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Beryllium oxide - high pressure determination", "Bromellite", "Beryllium oxide - wurtzite-type", "Beryllium oxide - hexagonal", "Beryllium oxide" ], "chemicalFormula": "BeO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.96554887382921, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 28.010130437105012, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1216453856250004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 7.4597999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 430.0, 113.0, 80.0, 0.0, 0.0, 0.0 ], [ 113.0, 430.0, 80.0, 0.0, 0.0, 0.0 ], [ 80.0, 80.0, 467.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 138.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 138.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 158.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 2.5, -0.6, -0.3, 0.0, 0.0, -0.0 ], [ -0.6, 2.5, -0.3, 0.0, 0.0, -0.0 ], [ -0.3, -0.3, 2.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.2, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 7.2, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 6.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 208.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 156.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 208.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 155.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 208.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 157.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.00515, 0.0 ], [ 0.0, 0.0, 0.0, -0.00515, 0.0, 0.0 ], [ -0.11459, -0.11459, 0.19632, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19632, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Be2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.4122568, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2542.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25420", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25420" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25420" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiTiPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.984596571564439, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 187.8056490342305, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0372412357439877, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05592044879761904, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15500000000000025, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12500000625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li2Ti2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -115.72721442, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25420.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25433", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25433" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25433" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "chemicalFormula": "TiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5088636800779898, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 37.79578845133536, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.365166019722222, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1533279108333332, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4516, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 320.0, 77.0, 3.0, 0.0, 0.0, 0.0 ], [ 77.0, 320.0, 3.0, -0.0, 0.0, -0.0 ], [ 3.0, 3.0, 8.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 3.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 3.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 122.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 3.3, -0.8, -1.1, -0.1, -0.0, -0.0 ], [ -0.8, 3.3, -1.1, 0.1, 0.0, 0.0 ], [ -1.1, -1.1, 133.6, 0.0, -0.0, 0.0 ], [ -0.1, 0.1, 0.0, 355.7, -0.0, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, 355.7, -0.2 ], [ -0.0, 0.0, 0.0, -0.0, -0.2, 8.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 91.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 63.6, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.4601124, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25433.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25435", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25435" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25435" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "TiPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.165303804062996, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 299.7357273680095, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.957865852460317, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08824705406349054, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666669166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -191.9338669, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25435.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25436", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25436" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25436" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "TiPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.978432036068726, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 180.45484618010425, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.182419900135986, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ti2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -107.86752209, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25436.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2544", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2544" }, { "name": "ICSD", "value": "616514" }, { "name": "ICSD", "value": "58759" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2544" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Beryllium zirconium (17/2)" ], "chemicalFormula": "Zr2Be17", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1158059769883057, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 178.88416407675612, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2482278963157892, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Zr2Be17", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.21738436, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2544.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25449", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25449" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25449" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiCuPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.797143541812236, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 289.4281418445186, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1965051793707486, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05064578392857122, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1428572035714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Cu4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -174.88534917, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25449.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2545", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2545" }, { "name": "ICSD", "value": "104370" }, { "name": "ICSD", "value": "639303" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2545" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury ytterbium (1/1)" ], "chemicalFormula": "YbHg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.722883123967183, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 52.92445130539432, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.649234905, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb1Hg1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -3.13080406, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2545.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25456", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25456" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25456" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2CuPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.899277809036766, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 266.22006584541924, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.085644829632937, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.030149714843749287, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1666666125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li4Cu2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -154.41516382, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25456.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2546", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2546" }, { "name": "ICSD", "value": "618607" }, { "name": "ICSD", "value": "77231" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2546" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium carbide (1/1)" ], "chemicalFormula": "NpC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.581855796758274, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 30.444437437934454, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17625751874999906, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17625751874999906, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.427968, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.81482906, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2546.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25460", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25460" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25460" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3CuPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.951634781401015, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 269.3075496792827, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2179410954304024, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04448154980769381, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1737000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07692302307692309, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li6Cu2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.84386755, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25460.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25462", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25462" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25462" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3TiPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.631511658458114, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 282.281231266815, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4408331470970697, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28065532052885, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10909999999999975, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15384616923076924, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li6Ti2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -179.2377132, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25462.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25466", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25466" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25466" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiCuPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.765201053628755, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 270.79200152262734, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8597807827813853, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0662473230681826, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li2Cu2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.45715397, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25466.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25469", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25469" }, { "name": "ICSD", "value": "39566" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25469" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium chloride" ], "chemicalFormula": "AlCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2152486759676266, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.90275267465154, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.949739583695, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.263, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.1875e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.0, -0.0, 0.0, 0.0, -0.0, 0.0 ], [ -0.0, 60.0, 18.0, 0.0, 0.0, 0.0 ], [ 0.0, 18.0, 59.0, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 21.0, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 0.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 827.9, 2.1, -0.4, 0.0, 1159.1, 0.0 ], [ 2.1, 18.5, -5.5, 0.0, -9.0, 0.0 ], [ -0.4, -5.5, 18.6, 0.0, 17.0, 0.0 ], [ 0.0, 0.0, 0.0, 48.4, 0.0, 3.2 ], [ 1159.1, -9.0, 17.0, 0.0, 5598.5, 0.0 ], [ 0.0, 0.0, 0.0, 3.2, 0.0, 5095.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 140.69, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.61701603, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25469.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2547", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2547" }, { "name": "ICSD", "value": "105747" }, { "name": "ICSD", "value": "105748" }, { "name": "ICSD", "value": "649126" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2547" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palladium ytterbium (1/1)" ], "chemicalFormula": "YbPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.272997335834534, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 41.165112794582804, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8709703699999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb1Pd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.44332189, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2547.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25470", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25470" }, { "name": "ICSD", "value": "155670" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25470" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium chloride" ], "chemicalFormula": "AlCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6915963730238013, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 82.26239131228199, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0398443474450003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9098952362499997, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.003259525, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Al1Cl3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.66892707, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25470.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25471", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25471" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25471" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li(CoO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.5536076264874765, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 137.70094399453328, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4565446835714286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10383880178570681, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42857145, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li2Co4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.01952234, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25471.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25472", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25472" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25472" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Co(WO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.743189343563066, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 136.57466502701186, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7160942004545463, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18272306795454085, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45454546363636367, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co1W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.1952253, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25472.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25473", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25473" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25473" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "CoPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1612882185822944, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.64246668845126, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9868779691836045, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09406820938775695, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7142858, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Co2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.80579918, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25473.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25474", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25474" }, { "name": "ICSD", "value": "200705" }, { "name": "ICSD", "value": "6248" }, { "name": "ICSD", "value": "202255" }, { "name": "ICSD", "value": "65751" }, { "name": "ICSD", "value": "50072" }, { "name": "ICSD", "value": "260090" }, { "name": "ICSD", "value": "260091" }, { "name": "ICSD", "value": "260092" }, { "name": "ICSD", "value": "35674" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25474" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt silicate", "Cobalt silicate - alpha", "Dicobalt silicate", "Olivine" ], "chemicalFormula": "Co2SiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.58825578612352, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 303.93187811671396, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1729071714285717, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4800999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8548947678571429, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co8Si4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -192.16323798, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25474.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25475", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25475" }, { "name": "ICSD", "value": "22085" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25475" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt bromide dihydrate" ], "chemicalFormula": "CoH4(BrO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2459420758586424, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 130.334554733872, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0896893813311108, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4167, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333333111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Co1H4Br2O2", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.72672704, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25475.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25476", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25476" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25476" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "chemicalFormula": "CoO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.4924926407095205, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 33.610765545478976, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1175725191666679, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02016482916666451, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2389, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333339999999995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ -117.0, 352.0, 7.0, -66.0, -0.0, -0.0 ], [ 352.0, -117.0, 7.0, 66.0, 0.0, -0.0 ], [ 7.0, 7.0, 13.0, 0.0, -0.0, 0.0 ], [ -66.0, 66.0, 0.0, 2.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 2.0, -66.0 ], [ -0.0, -0.0, 0.0, 0.0, -66.0, -235.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 2.1, 2.3, -2.2, -6.7, -0.0, -0.0 ], [ 2.3, 2.1, -2.2, 6.7, 0.0, -0.0 ], [ -2.2, -2.2, 80.1, 0.0, 0.0, 0.0 ], [ -6.7, 6.7, -0.0, 48.2, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, -0.0, 48.2, -13.5 ], [ -0.0, -0.0, 0.0, 0.0, -13.5, -0.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": -85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 1.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -19.44, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.05526396, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25476.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25477", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25477" }, { "name": "ICSD", "value": "67490" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25477" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt bis(dihydrogenphosphate) dihydrate" ], "chemicalFormula": "CoP2(H4O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4722469799376197, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 388.1434140830108, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8462740906024027, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.259, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1428571357142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Co2P4H16O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -246.13692362, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25477.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25478", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25478" }, { "name": "ICSD", "value": "281336" }, { "name": "ICSD", "value": "260445" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25478" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraaquacobalt(II) bis(phospato(V)oxovanadate(IV))", "poly(diaqua-mue-oxido-mue-phosphato-hemicobalt(II)vanadium(IV))" ], "chemicalFormula": "V2CoP2(H4O7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.78087787794883, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 271.5848797792586, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9969793502833513, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00863239333332988, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3807, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18518516666666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "V2Co1P2H8O14", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.93960332, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25478.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25479", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25479" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "La4CoO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.793979737722673, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.48915363855107, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2249035288461547, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03727494225962147, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29719999999999924, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07692305384615385, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4Co1O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.72880884, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25479.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2548", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2548" }, { "name": "ICSD", "value": "44049" }, { "name": "ICSD", "value": "611251" }, { "name": "ICSD", "value": "611252" }, { "name": "ICSD", "value": "611245" }, { "name": "ICSD", "value": "611246" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2548" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium arsenide (1/1)" ], "chemicalFormula": "PuAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.506863092099803, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 50.40341012397797, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0138884959375005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.49999995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.0176187, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2548.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25481", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25481" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25481" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiCoPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6567533022648036, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 276.07939465978126, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9829836705086579, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05933331974432665, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20049999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2727272772727273, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li2Co2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -146.44213393, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25481.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25482", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25482" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25482" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2CoPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7977016159018078, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 270.40998241233314, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.19423966546627, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027536062239554404, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7795999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333351666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li4Co2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.29595631, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25482.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25483", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25483" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25483" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "chemicalFormula": "LiCo(WO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.718014051016487, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 138.80212505962416, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9956907554166676, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06612718012499563, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0885000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333333333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, -1.0, -3.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ -0.05482, 0.06817, 0.33436, 0.04882, -0.20389, -0.23179 ], [ -0.25801, 0.16869, -0.34886, -0.38063, 0.00782, 0.22886 ], [ -0.26337, 0.02336, -0.80273, -0.60865, 0.30325, 0.13732 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.086772, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Li1Co1W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.17533374, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25483.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25484", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25484" }, { "name": "ICSD", "value": "66747" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25484" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt selenate(VI) hydrate" ], "chemicalFormula": "CoH2SeO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.627942541146065, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.30561185045144, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3225884468981937, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4837, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333333333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Co2H4Se2O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.54905783, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25484.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25485", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25485" }, { "name": "ICSD", "value": "2900" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25485" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaaquacobalt hexafluorosilicate" ], "chemicalFormula": "CoSiH12(OF)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9996031225041695, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 256.6878864633503, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8969861439646154, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020474972435895467, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1153846, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Co1Si1H12O6F6", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.78264505, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25485.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25486", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25486" }, { "name": "ICSD", "value": "408060" }, { "name": "ICSD", "value": "411878" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25486" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt bis(iodate(V) tetrahydrate", "Cobalt bis(iodate(V)) tetrahydrate" ], "chemicalFormula": "CoH8(IO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3965951302440707, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 470.10992462531283, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2100624848314288, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011390885357141833, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0703, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14285713095238095, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Co2H16I4O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -203.87154741, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25486.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25487", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25487" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25487" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiCoPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3736693058317035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0404082597256, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3897165036606554, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012518983749995272, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.50000001875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li2Co2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.04268283, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25487.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25488", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25488" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25488" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2CoPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2690225012280725, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 189.7592911355103, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5484879026983602, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05155442513888975, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8292, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333333333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li4Co2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -111.49771218, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25488.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25489", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25489" }, { "name": "ICSD", "value": "53994" }, { "name": "ICSD", "value": "26763" }, { "name": "ICSD", "value": "88940" }, { "name": "ICSD", "value": "86197" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25489" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt hydroxide", "Cobalt bis(deuteriooxide)" ], "chemicalFormula": "Co(HO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7728805332601767, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 40.90868043690038, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1801657149479994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18634827749999872, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.60000006, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co1H2O2", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.0828483, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25489.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25490", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25490" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25490" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3CoPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.875265048657269, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 271.132585295517, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.318971101584249, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.038321720769229906, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7458, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23076923076923078, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li6Co2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -170.74516414, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25490.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25491", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25491" }, { "name": "ICSD", "value": "22082" }, { "name": "ICSD", "value": "34651" }, { "name": "ICSD", "value": "36035" }, { "name": "ICSD", "value": "60263" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25491" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobaltdichloride bis(deuteriumoxide)", "Cobalt chloride dihydrate", "Copper chloride dihydrate" ], "chemicalFormula": "CoH4(ClO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.424990762770511, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 113.58112708007044, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3156354787222213, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8076, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333335555555554, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Co1H4Cl2O2", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.00991431, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25491.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25492", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25492" }, { "name": "ICSD", "value": "59927" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25492" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diaquacobalt oxalate" ], "chemicalFormula": "CoH4(CO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.294065897262999, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 264.90083559659234, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4746816791907684, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02793023437500075, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4737, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23076923461538462, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Co2H8C4O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -162.43250743, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25492.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25494", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25494" }, { "name": "ICSD", "value": "67553" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25494" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt bromide tetrahydrate" ], "chemicalFormula": "CoH8(BrO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5587725375262167, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 377.4376622325732, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2006248402640003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009522186000000765, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9713000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20000001333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Co2H16Br4O8", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.70863539, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25494.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25495", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25495" }, { "name": "ICSD", "value": "170045" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25495" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diammonium cobalt(II) dihydrogendiphosphate dihydrate" ], "chemicalFormula": "CoP4H16(NO8)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.073912814593213, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 386.69530798442565, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7443993266682283, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3299000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07692307435897436, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Co1P4H16N2O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -230.36090769, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25495.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25497", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25497" }, { "name": "ICSD", "value": "280942" }, { "name": "ICSD", "value": "26591" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25497" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium chlorotrioxochromate(VI)", "Potassium trioxochlorochromate" ], "chemicalFormula": "KCrClO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3488499234195213, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 493.58583432583174, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8123479932516666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0863799319270857, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7828999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Cr4Cl4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.20839813, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25497.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25498", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25498" }, { "name": "ICSD", "value": "260002" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25498" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexakis(dimethyl sulfoxide-kappaO)chromium(III) trichloride" ], "chemicalFormula": "CrH36C12S6(ClO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4189343455755996, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 733.9427078115439, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.590393403702735, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1345299949079246, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6428, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0468749890625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Cr1H36C12S6Cl3O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -322.69442754, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25498.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25499", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25499" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25499" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "CrO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.812037271287171, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 36.5885196522245, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.832523114166668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.221755645, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666666666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.58960044, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25499.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-255", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-255" }, { "name": "ICSD", "value": "33900" }, { "name": "ICSD", "value": "104326" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-255" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Mercury sodium (1/1)", "Sodium mercury (1/1)" ], "chemicalFormula": "NaHg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.938359159528023, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 214.03499029179406, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.250962005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2375e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 23.0, 17.0, 9.0, 0.0, 0.0, 0.0 ], [ 17.0, 26.0, 11.0, 0.0, 0.0, 0.0 ], [ 9.0, 11.0, 30.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 85.6, -54.0, -6.4, 0.0, 0.0, 0.0 ], [ -54.0, 78.9, -11.9, 0.0, 0.0, 0.0 ], [ -6.4, -11.9, 39.4, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 234.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 147.2, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, 116.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.87, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na4Hg4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.47385078, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-255.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2550", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2550" }, { "name": "ICSD", "value": "20313" }, { "name": "ICSD", "value": "646021" }, { "name": "ICSD", "value": "646009" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2550" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium(IV) telluride", "Neodymium telluride (1/2)" ], "chemicalFormula": "NdTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.102563416056875, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 186.7745344399388, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2599322083333337, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd2Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.66277552, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2550.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25500", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25500" }, { "name": "ICSD", "value": "49621" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25500" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bis(mue-hydroxotetraamminechromium) chloride tetrahydrate" ], "chemicalFormula": "CrH17N4Cl2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.560336589760026, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 519.4707163055702, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.999447612271482, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6068, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11111112037037037, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Cr2H34N8Cl4O6", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -273.40693699, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25500.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25501", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25501" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25501" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiCrPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2254009775141257, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 178.03589778408755, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.764311745535654, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2771, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37499999375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li2Cr2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.81517609, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25501.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25502", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25502" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25502" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Cr(SiO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2210892574585466, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 210.5011136916292, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.763228057499998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11129598944442165, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5258999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2222222111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cr2Si4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.48953654, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25502.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25503", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25503" }, { "name": "ICSD", "value": "2257" }, { "name": "ICSD", "value": "2258" }, { "name": "ICSD", "value": "28499" }, { "name": "ICSD", "value": "27517" }, { "name": "ICSD", "value": "23971" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25503" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Guyanaite, deuterated", "Guyanaite", "Chromium oxide deuteriooxide - beta", "Guyanaite (deuterated)", "Chromium oxide hydroxide - beta", "Chromium deuteriohydroxide oxide - beta", "Chromium oxide hydroxide" ], "chemicalFormula": "CrHO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.29347800848966, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 65.75113413248339, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.007840656530001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01300760125, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4303, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7499999375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmn2_1", "name": "Space Group" }, { "scalars": 31, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.6, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.01708, 0.0 ], [ 0.0, 0.0, 0.0, -0.42121, 0.0, 0.0 ], [ -0.49058, -0.86458, -0.702, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.734471, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Cr2H2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.72626077, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25503.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25504", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25504" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25504" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2CrPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.700286582419473, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 271.6333210830553, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.434518979216269, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017469997812501248, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.132, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2500000041666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li4Cr2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.84162923, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25504.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25505", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25505" }, { "name": "ICSD", "value": "96781" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25505" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium magnesium bis(chromate(VI)) dihydrate" ], "chemicalFormula": "K2MgCr2(H2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5139002992636126, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 244.74405391177257, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9265039979989473, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014599999999999946, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K2Mg1Cr2H4O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.93739051, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25505.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25506", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25506" }, { "name": "ICSD", "value": "75977" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25506" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium trichromium bis(sulfate) hexahydroxide", "Alunite-(Cr)" ], "chemicalFormula": "KCr3H6(SO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.963848335387636, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 274.11266458757336, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9914959402825003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5237, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34615386923076924, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K1Cr3H6S2O14", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -161.38703971, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25506.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25507", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25507" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25507" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiCrPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.281654014296947, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 311.51485233826804, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5789933557993185, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00524230178570928, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0877999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5714286035714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Cr4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -199.70198975, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25507.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25508", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25508" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25508" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2CrPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.962023518106142, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.64889184560468, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.677255539920583, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03946968999999534, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8005999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.44444445, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li4Cr2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.59449904, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25508.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2551", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2551" }, { "name": "ICSD", "value": "245473" }, { "name": "ICSD", "value": "245474" }, { "name": "ICSD", "value": "658885" }, { "name": "ICSD", "value": "102345" }, { "name": "ICSD", "value": "102346" }, { "name": "ICSD", "value": "622604" }, { "name": "ICSD", "value": "659060" }, { "name": "ICSD", "value": "106457" }, { "name": "ICSD", "value": "622648" }, { "name": "ICSD", "value": "659641" }, { "name": "ICSD", "value": "622623" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2551" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium cobalt (1/5)", "Cobalt dysprosium (5/1)" ], "chemicalFormula": "DyCo5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.172466843205946, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 82.76311136591463, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10556057916666717, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02573262924242492, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1815788, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1Co5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.78288698, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2551.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25510", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25510" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25510" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3CrPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.650876931437719, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 285.39212989779315, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4019064838919415, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0709515511538461, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8924000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30769230000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li6Cr2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -177.68045347, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25510.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25511", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25511" }, { "name": "ICSD", "value": "280497" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25511" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium hexaamminechromium bis(chlorate(VIII)) dichloride" ], "chemicalFormula": "CsCrH18N6(ClO2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0754063757989463, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 445.5708717395209, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8550321553284208, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3666924763728243, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9754, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07894737631578948, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Cs1Cr1H18N6Cl4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -185.88379237, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25511.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25512", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25512" }, { "name": "ICSD", "value": "280499" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25512" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium hexaamminechromium bis(chlorate(VIII)) dibromide" ], "chemicalFormula": "CsCrH18Br2N6(ClO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3086820896754507, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 464.49264887050305, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8036124662094736, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3679765510950652, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5666, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07894737105263157, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 7, "name": "Number of Elements" }, { "scalars": "Cs1Cr1H18Br2N6Cl2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -184.68017179, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25512.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25513", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25513" }, { "name": "ICSD", "value": "87620" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25513" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium hexaamminechromium(III) bis(chlorate(VII)) dichloride" ], "chemicalFormula": "KCrH18N6(ClO2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8874308873878936, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 407.4163490799931, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8454255324336829, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3756368320965171, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.819, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07894737368421052, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "K1Cr1H18N6Cl4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -185.76201736, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25513.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25514", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25514" }, { "name": "ICSD", "value": "87621" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25514" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium hexaamminechromium(III) bis(chlorate(VII)) dichloride" ], "chemicalFormula": "KCrH18N6(ClO2)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.874282745527723, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 410.2743852896517, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8464217069073678, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37464065762283205, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7571, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07894737368421052, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "K1Cr1H18N6Cl4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -185.79987199, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25514.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25515", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25515" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25515" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiFePO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.235971374811332, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 181.40446476777007, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6278466774106555, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1778000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li2Fe2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.83668278, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25515.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25516", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25516" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25516" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li(FeO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.020542484951417, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 150.85620884386958, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.842402980714285, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01753337169642588, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2857141142857142, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li2Fe4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.38937284, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25516.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25517", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25517" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25517" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "FeO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.157517139858353, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.17075045588847, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4338750241666662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13752982229166744, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3333333166666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.99226012, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25517.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25518", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25518" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25518" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "FePO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0256465676281845, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 186.39587980437827, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.276080922755033, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07848027326388962, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008300000000000196, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5714286285714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.8385577, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25518.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25519", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25519" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25519" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "FeO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9813053739343207, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 36.638246798032775, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.324030234166667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24737461229166602, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.16659569, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25519.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2552", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2552" }, { "name": "ICSD", "value": "647512" }, { "name": "ICSD", "value": "27019" }, { "name": "ICSD", "value": "68372" }, { "name": "ICSD", "value": "90838" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2552" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tellurium(VI) oxide - I", "Tellurium(VI) oxide", "Tellurium(VI) oxide - beta" ], "chemicalFormula": "TeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.995793330356134, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 97.26407482434779, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3388166234375003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1502999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 189.0, -21.0, 74.0, -70.0, 0.0, 0.0 ], [ -21.0, 189.0, 74.0, 70.0, -0.0, 0.0 ], [ 74.0, 74.0, 242.0, 0.0, -0.0, 0.0 ], [ -70.0, 70.0, 0.0, 156.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, 156.0, -70.0 ], [ 0.0, 0.0, 0.0, -0.0, -70.0, 105.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 7.5, 0.6, -2.5, 3.1, -0.0, -0.0 ], [ 0.6, 7.5, -2.5, -3.1, 0.0, -0.0 ], [ -2.5, -2.5, 5.7, -0.0, 0.0, 0.0 ], [ 3.1, -3.1, -0.0, 9.2, -0.0, 0.0 ], [ -0.0, 0.0, -0.0, -0.0, 9.2, 6.2 ], [ -0.0, -0.0, 0.0, 0.0, 6.2, 13.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 90.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.78, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Te2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.39479076, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2552.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25521", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25521" }, { "name": "ICSD", "value": "95364" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25521" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraaquamagnesium bis(phosphato(V))diaquadihydroxo- ferrate(III) dihydrate", "Ushkovite" ], "chemicalFormula": "MgFe2P2(HO)18", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3116585916975616, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 362.09307397618085, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.782760279240255, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013101277025745262, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3426, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24390245853658538, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Mg1Fe2P2H18O18", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -231.46673009, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25521.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25522", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25522" }, { "name": "ICSD", "value": "89787" }, { "name": "ICSD", "value": "89788" }, { "name": "ICSD", "value": "89789" }, { "name": "ICSD", "value": "89790" }, { "name": "ICSD", "value": "89791" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25522" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron catena-germanate", "Unnamed_Pyroxene" ], "chemicalFormula": "FeGeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.928013640892247, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 237.8704637266933, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0118547872500003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5711999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8000001400000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe4Ge4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.43905219, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25522.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25523", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25523" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25523" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Fe(SiO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1966240779274413, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 432.221841330272, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.583415428333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1482304633101883, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4444445111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe4Si8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -260.91571399, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25523.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25524", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25524" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25524" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "FeAs2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9979306511087773, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 131.949924252103, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.529753847875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08697577989583039, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2", "name": "Space Group" }, { "scalars": 5, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe1As2O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.97437417, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25524.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25525", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25525" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25525" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "FeMoClO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2391892026110485, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 257.58698615351125, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.871774569037143, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0005894678571376488, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1103, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.71428565, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe2Mo2Cl2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -88.69712371, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25525.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25526", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25526" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25526" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "FeP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.768236357071931, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 275.6791013300339, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3320641079940474, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04549815172916816, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.053300000000000014, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.394676085, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.98339705, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25526.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25527", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25527" }, { "name": "ICSD", "value": "155065" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25527" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron(III) phosphate(V)" ], "chemicalFormula": "FePO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.714562779454384, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 809.0419914068409, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4068184880158734, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022519999583346717, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5789, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8316565847222223, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe12P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -510.08487822, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25527.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25528", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25528" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25528" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2FePCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6802663206957993, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 278.4314017612087, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.339194133799603, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01702837703124782, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4568, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4166667041666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li4Fe2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -163.75878072, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25528.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25529", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25529" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25529" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiFePCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.496910585870744, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 289.64541684265384, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.134415912781385, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.058911354488635936, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36363635, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li2Fe2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -150.75756043, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25529.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2553", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2553" }, { "name": "ICSD", "value": "616288" }, { "name": "ICSD", "value": "616290" }, { "name": "ICSD", "value": "58710" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2553" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Beryllium hafnium (2/1)" ], "chemicalFormula": "HfBe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.27981840809836, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 39.41146216907283, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1775898016666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017598195000000594, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.233333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 252.0, 38.0, 90.0, 0.0, 0.0, 0.0 ], [ 38.0, 252.0, 90.0, 0.0, 0.0, 0.0 ], [ 90.0, 90.0, 219.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 130.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 130.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 107.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.6, -0.0, -1.9, 0.0, 0.0, -0.0 ], [ -0.0, 4.6, -1.9, 0.0, 0.0, -0.0 ], [ -1.9, -1.9, 6.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.7, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 7.7, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 9.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 128.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 128.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 129.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf1Be2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.94604342, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2553.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25531", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25531" }, { "name": "ICSD", "value": "67552" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25531" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron bromide tetrahydrate" ], "chemicalFormula": "FeH8(BrO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4809798920172366, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 385.1385461998297, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2657987752639996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7192, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26666665666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe2H16Br4O8", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.64777061, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25531.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25533", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25533" }, { "name": "ICSD", "value": "87710" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25533" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron(III) vanadate hydrate", "Schubnelite" ], "chemicalFormula": "VFeH2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.142284553654059, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.54190233096492, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9056045114988887, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006695201388887462, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2881, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5555555222222223, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "V2Fe2H4O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -115.83976862, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25533.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25534", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25534" }, { "name": "ICSD", "value": "161848" }, { "name": "ICSD", "value": "161847" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25534" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium iron bis(tungstate)" ], "chemicalFormula": "NaFe(WO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.4296429613595985, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 296.74934369613095, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1541901241666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5429, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4111991625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2Fe2W4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -167.94655481, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25534.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25536", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25536" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25536" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3FePCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7824111356689447, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 276.49469203301294, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3872776523534784, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029609308269233026, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2226, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3076923346153846, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li6Fe2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -173.50505163, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25536.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25537", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25537" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25537" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Fe(WO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.438680497095959, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 284.4746709300973, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8934376499999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12365257244318073, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36363629999999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe2W4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.27592366, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25537.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25538", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25538" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25538" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Na2Li2FeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.730950259248818, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 437.0723565294626, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8012915252777784, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.053048751521166615, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28979999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4444444083333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na8Li8Fe4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -181.26404873, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25538.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25539", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25539" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25539" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "chemicalFormula": "LiMnO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.03556619746446, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 38.62848676353006, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0778364537098275, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08029745250000087, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.999999925, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -32.0, 397.0, 44.0, -129.0, 0.0, 0.0 ], [ 397.0, -32.0, 44.0, 129.0, 0.0, 0.0 ], [ 44.0, 44.0, 176.0, 0.0, 0.0, -0.0 ], [ -129.0, 129.0, 0.0, 5.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 5.0, -129.0 ], [ 0.0, -0.0, -0.0, 0.0, -129.0, -214.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1.4, 1.5, -0.7, -3.6, 0.0, 0.0 ], [ 1.5, 1.4, -0.7, 3.6, 0.0, -0.0 ], [ -0.7, -0.7, 6.1, -0.0, -0.0, -0.0 ], [ -3.6, 3.6, -0.0, 12.0, 0.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 12.0, -7.3 ], [ -0.0, -0.0, 0.0, -0.0, -7.3, -0.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 116.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": -66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -7.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li1Mn1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.16517723, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25539.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2554", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2554" }, { "name": "ICSD", "value": "151104" }, { "name": "ICSD", "value": "58201" }, { "name": "ICSD", "value": "167811" }, { "name": "ICSD", "value": "609617" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2554" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminum vanadium (3/1)", "Vanadium aluminium (1/3)", "Vanadium aluminide (1/3) - DO22", "Aluminium vanadium (3/1)" ], "chemicalFormula": "Al3V", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.714655575005798, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.95621384092151, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2886842025000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 226.0, 91.0, 46.0, 0.0, 0.0, 0.0 ], [ 91.0, 226.0, 46.0, -0.0, 0.0, 0.0 ], [ 46.0, 46.0, 262.0, -0.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 101.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 101.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 133.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.3, -2.0, -0.6, -0.0, -0.0, 0.0 ], [ -2.0, 5.3, -0.6, 0.0, 0.0, -0.0 ], [ -0.6, -0.6, 4.0, 0.0, -0.0, -0.0 ], [ -0.0, 0.0, 0.0, 9.9, -0.0, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, 9.9, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, -0.0, 7.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 120.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al3V1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.4764787, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2554.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25540", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25540" }, { "name": "ICSD", "value": "240902" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25540" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "catena-poly((diaquamanganese(II))-mue-oxalato)" ], "chemicalFormula": "MnH4(CO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1452717026815473, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 277.089269492121, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5894816978322541, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03923595399038504, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3683, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3846153576923077, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn2H8C4O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -169.90216678, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25540.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25541", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25541" }, { "name": "ICSD", "value": "71517" }, { "name": "ICSD", "value": "71518" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25541" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dithallium catena-pentafluoromanganate(III) hydrate" ], "chemicalFormula": "MnTl2H2OF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.675511290066729, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 337.46831793358876, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1725390069799375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.218, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36363629545454546, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Mn2Tl4H4O2F10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -107.85061525, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25541.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25542", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25542" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25542" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiMnO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7194633291320818, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 41.911373133091466, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1380045287098275, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020129377500000878, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1382000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.00000005, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cm", "name": "Space Group" }, { "scalars": 8, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li1Mn1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.40584953, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25542.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25543", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25543" }, { "name": "ICSD", "value": "50805" }, { "name": "ICSD", "value": "50806" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25543" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricalcium nickel manganese(IV) oxide" ], "chemicalFormula": "Ca3MnNiO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.188653781118868, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 261.53912965757485, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5325623290763017, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0021136893939370793, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.198, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4482562454545454, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca6Mn2Ni2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -140.6906993, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25543.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25544", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25544" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25544" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "KMnO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0082396737607167, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 139.14201418980804, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.724982133709827, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23894660062500162, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000000375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Mn2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.8875919, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25544.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25545", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25545" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25545" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "chemicalFormula": "MnO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.117354324094925, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 140.24735636341217, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.77859723827977, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03193812083333114, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5739, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000001416666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 145.0, 58.0, 58.0, 0.0, 0.0, 0.0 ], [ 58.0, 145.0, 58.0, 0.0, 0.0, 0.0 ], [ 58.0, 58.0, 145.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 73.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 73.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 73.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 9.0, -2.6, -2.6, 0.0, 0.0, 0.0 ], [ -2.6, 9.0, -2.6, 0.0, 0.0, 0.0 ], [ -2.6, -2.6, 9.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.1230702, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25545.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25546", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25546" }, { "name": "ICSD", "value": "56152" }, { "name": "ICSD", "value": "24105" }, { "name": "ICSD", "value": "53991" }, { "name": "ICSD", "value": "23591" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25546" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese hydroxide", "Pyrochroite" ], "chemicalFormula": "Mn(HO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1696086102482512, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 46.6017985671552, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6297883984158616, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004871510500002785, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6065, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.00000004, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn1H2O2", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.57339115, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25546.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25547", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25547" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25547" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "MnO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.0776139434128345, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 35.40355138932496, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.795052671613103, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015482687499998704, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5791000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000000666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.33013385, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25547.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25550", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25550" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25550" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "MnPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.309467459824653, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 169.5003781139105, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.341553343089221, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03222888299602644, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0028000000000000247, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42857148571428566, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.25611328, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25550.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25552", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25552" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25552" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiMnPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.199770580973475, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 182.5154561298608, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.641746235203069, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49999995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li2Mn2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.5600174, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25552.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25554", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25554" }, { "name": "ICSD", "value": "56515" }, { "name": "ICSD", "value": "83268" }, { "name": "ICSD", "value": "83269" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25554" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dithallium(III) dimanganate(IV)" ], "chemicalFormula": "Mn2Tl2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.152199944373137, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 256.9121868627558, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5048882321298733, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5437134545454545, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4Tl4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -131.75370524, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25554.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25555", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25555" }, { "name": "ICSD", "value": "51089" }, { "name": "ICSD", "value": "39871" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25555" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium manganese(III) hydrogentriphosphate(V)", "Cesium manganese hydrogen triphosphate(V)" ], "chemicalFormula": "CsMnP3HO10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0146954447804415, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 243.33165681732658, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5155777029840642, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8596000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24999998125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2", "name": "Space Group" }, { "scalars": 5, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Cs1Mn1P3H1O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.37101831, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25555.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25556", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25556" }, { "name": "ICSD", "value": "156225" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25556" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium manganese bis(phosphate(V)) dihydrate", "Fairfieldite" ], "chemicalFormula": "Ca2MnP2(H2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0066029912373238, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.416535755946, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5517483181847247, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0017537166666601323, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1295, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.263157852631579, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ca2Mn1P2H4O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.06080696, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25556.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25557", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25557" }, { "name": "ICSD", "value": "71164" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25557" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese(III) arsenate(V) hydrate" ], "chemicalFormula": "MnAsH2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4685853870291763, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 202.86228234062852, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7084976412032564, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4118, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.44444446111111113, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn2As2H4O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.31742448, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25557.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25558", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25558" }, { "name": "ICSD", "value": "56152" }, { "name": "ICSD", "value": "24105" }, { "name": "ICSD", "value": "53991" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25558" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese hydroxide", "Pyrochroite" ], "chemicalFormula": "MnO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.880672459317805, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 37.20025750815932, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7966875216131026, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013847837499998406, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6123, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0000219666666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.3350384, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25558.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25559", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25559" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25559" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "MnVO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7078573241887995, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 152.15666968662302, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1887307545565506, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02346258770834808, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03269999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666667583333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn2V2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.87917568, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25559.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2556", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2556" }, { "name": "ICSD", "value": "106090" }, { "name": "ICSD", "value": "652804" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2556" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin thallium (1/1) - HT", "Tin thallium (1/1)" ], "chemicalFormula": "TlSn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.11059063990713, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.88849811934896, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.048786924999999925, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.048786924999999925, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tl1Sn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.2786999, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2556.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25561", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25561" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25561" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiMnPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.586592732508373, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 278.4383603408443, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.20236865890314, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022065957859852325, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9099999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27272724545454546, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li2Mn2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.75346254, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25561.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25562", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25562" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25562" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2MnPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0449812703013572, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.36384972854887, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.723799193513838, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04814494125000568, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6757, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5555555388888889, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li4Mn2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -119.13817428, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25562.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25563", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25563" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25563" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2MnPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6574787952075263, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 279.6854830792565, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3580400306612126, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012308872361106005, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8778999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.333333325, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li4Mn2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -167.71202394, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25563.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25565", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25565" }, { "name": "ICSD", "value": "2435" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25565" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium pentafluoromanganate(III) hydrate" ], "chemicalFormula": "Rb2MnH2OF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.307796224201788, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 340.2416315723301, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5556623351617556, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3359999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3636363090909091, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb4Mn2H4O2F10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.67394627, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25565.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25566", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25566" }, { "name": "ICSD", "value": "408752" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25566" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese bis(hydrogensulfate(VI))" ], "chemicalFormula": "MnH2(SO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.503837226980065, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 330.377371990737, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.928013868669562, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6845, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38461542307692304, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn2H4S4O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.63378807, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25566.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25567", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25567" }, { "name": "ICSD", "value": "14198" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25567" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium trichloromanganate(II) dihydrate - beta" ], "chemicalFormula": "RbMnH4Cl3O2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4671131425046187, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 380.68199515627106, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.638747029463574, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9221, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45454548636363634, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb2Mn2H8Cl6O4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -103.31411101, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25567.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25568", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25568" }, { "name": "ICSD", "value": "33776" }, { "name": "ICSD", "value": "260045" }, { "name": "ICSD", "value": "417413" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25568" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium manganate(VII) trihydrate" ], "chemicalFormula": "LiMnH6O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0226903313600477, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 295.4167372764849, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3954484975206205, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06544330193055448, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1661, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Mn2H12O14", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -158.78033688, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25568.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25569", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25569" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25569" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Mn2NiO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.036644985522854, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 217.66687885092801, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3662933652420695, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0694945906944513, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0147, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666667666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4Ni2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.53240797, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25569.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2557", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2557" }, { "name": "ICSD", "value": "609733" }, { "name": "ICSD", "value": "609702" }, { "name": "ICSD", "value": "609738" }, { "name": "ICSD", "value": "58228" }, { "name": "ICSD", "value": "609720" }, { "name": "ICSD", "value": "609694" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2557" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium zirconium (1/2)", "Aluminium zirconium (3/1)", "Aluminum zirconium (1/2)" ], "chemicalFormula": "Zr2Al", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.599218624696379, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.21943966198666, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35747817000000026, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016106159333333814, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.533333333333334e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 176.0, 88.0, 54.0, 0.0, 0.0, 0.0 ], [ 88.0, 176.0, 54.0, 0.0, 0.0, 0.0 ], [ 54.0, 54.0, 186.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 56.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 56.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 44.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.9, -3.6, -1.3, 0.0, 0.0, -0.0 ], [ -3.6, 7.9, -1.3, 0.0, 0.0, -0.0 ], [ -1.3, -1.3, 6.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 18.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 22.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4Al2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.83658104, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2557.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25571", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25571" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25571" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "MoO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.053249551550178, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 42.041730719762825, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8905362241666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25977323166666544, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8026999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666666666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mo1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.46939258, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25571.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25572", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25572" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25572" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "ScMo3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.1099340387983, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.73351110582732, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.377452685, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15566264288194276, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9518000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4166666666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc1Mo3O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.71975182, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25572.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25576", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25576" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25576" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li(MoO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.835120627821654, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 180.52104510135013, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0934514057142857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0074092012499971105, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4749000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7142857357142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li2Mo4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.31716647, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25576.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25577", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25577" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25577" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "MoP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.117255503554257, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 287.5296959905123, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5597288644940477, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9978999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mo2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -146.74325002, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25577.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25578", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25578" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25578" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "MoO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.5102868554623115, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 188.41139263569846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9020303758333341, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24827907999999788, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2595, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666666916666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mo4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.01550014, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25578.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25579", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25579" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25579" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "YMo3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.168142676775904, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 162.1683069121136, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4393273950000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11064114437499839, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2228000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41666667500000004, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y1Mo3O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.59999132, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25579.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2558", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2558" }, { "name": "ICSD", "value": "161744" }, { "name": "ICSD", "value": "104865" }, { "name": "ICSD", "value": "642834" }, { "name": "ICSD", "value": "642835" }, { "name": "ICSD", "value": "104866" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2558" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium samarium (1/1)" ], "chemicalFormula": "SmMg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.096569992224827, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.90847591202285, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1078564175000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11509999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sm1Mg1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.52741155, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2558.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25580", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25580" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25580" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Mo3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.190382933253886, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 329.5533293933281, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7340599068181823, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32666937149350517, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18181818181818182, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mo6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -149.86897307, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25580.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25581", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25581" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25581" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "La2MoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.556136420264424, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 280.7827893718626, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1738900552777785, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.059277114444444834, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5115999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4Mo2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -142.29458121, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25581.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25582", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25582" }, { "name": "ICSD", "value": "202695" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25582" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium molybdate hydrate" ], "chemicalFormula": "MgMoH2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.024233552359044, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 222.110545369066, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.119407010387778, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0949, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg2Mo2H4O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -111.29045823, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25582.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25583", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25583" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25583" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "MoH8(NO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0942215300825806, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 310.84556706691683, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1330163025813325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05454380269635628, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7408, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mo2H16N4O8", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.1646839, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25583.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25584", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25584" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25584" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiMo3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.294764599783384, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 326.9111067132608, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.94766259875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21499705874007624, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24999999166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li2Mo6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -162.28126865, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25584.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25587", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25587" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25587" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "chemicalFormula": "LiNiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.317386957023615, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 37.5513546030501, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3391912606250003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03394937375000051, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3160000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cm", "name": "Space Group" }, { "scalars": 8, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 175.0, 59.0, 48.0, 0.0, -28.0, 0.0 ], [ 59.0, 267.0, 49.0, 0.0, 0.0, 0.0 ], [ 48.0, 49.0, 215.0, 0.0, 3.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.0, 0.0, -5.0 ], [ -28.0, 0.0, 3.0, 0.0, 6.0, 0.0 ], [ 0.0, 0.0, 0.0, -5.0, 0.0, 77.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 71.2, -12.9, -17.9, 0.0, 352.4, 0.0 ], [ -12.9, 6.2, 2.3, 0.0, -63.4, 0.0 ], [ -17.9, 2.3, 9.4, 0.0, -91.3, 0.0 ], [ 0.0, 0.0, 0.0, 138.7, 0.0, 9.5 ], [ 352.4, -63.4, -91.3, 0.0, 1918.4, 0.0 ], [ 0.0, 0.0, 0.0, 9.5, 0.0, 13.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 108.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 111.47, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li1Ni1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.34523265, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25587.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25588", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25588" }, { "name": "ICSD", "value": "69789" }, { "name": "ICSD", "value": "96032" }, { "name": "ICSD", "value": "96033" }, { "name": "ICSD", "value": "96034" }, { "name": "ICSD", "value": "96035" }, { "name": "ICSD", "value": "96036" }, { "name": "ICSD", "value": "96037" }, { "name": "ICSD", "value": "56609" }, { "name": "ICSD", "value": "56610" }, { "name": "ICSD", "value": "90959" }, { "name": "ICSD", "value": "88038" }, { "name": "ICSD", "value": "97640" }, { "name": "ICSD", "value": "97641" }, { "name": "ICSD", "value": "97642" }, { "name": "ICSD", "value": "97643" }, { "name": "ICSD", "value": "97644" }, { "name": "ICSD", "value": "97645" }, { "name": "ICSD", "value": "97646" }, { "name": "ICSD", "value": "97647" }, { "name": "ICSD", "value": "97648" }, { "name": "ICSD", "value": "97649" }, { "name": "ICSD", "value": "97650" }, { "name": "ICSD", "value": "97651" }, { "name": "ICSD", "value": "97652" }, { "name": "ICSD", "value": "97653" }, { "name": "ICSD", "value": "97654" }, { "name": "ICSD", "value": "97655" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25588" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Samarium nickel(III) oxide", "Samarium niccolate(III)" ], "chemicalFormula": "SmNiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.542670351876276, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 226.36237119875935, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3584792902500014, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19999811, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sm4Ni4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -131.29340031, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25588.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25589", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25589" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25589" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "NiPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2854056961449998, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 174.53790037198422, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.74871720346932, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2060406623214286, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.142857142857143e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ni2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.22567971, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25589.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2559", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2559" }, { "name": "ICSD", "value": "62195" }, { "name": "ICSD", "value": "62196" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2559" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Selenium sulfide" ], "chemicalFormula": "SeS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.632991938257091, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 39.79314796161308, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.061105648671874846, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.061105648671874846, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Se1S1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.83170665, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2559.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25590", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25590" }, { "name": "ICSD", "value": "69184" }, { "name": "ICSD", "value": "69185" }, { "name": "ICSD", "value": "67718" }, { "name": "ICSD", "value": "67719" }, { "name": "ICSD", "value": "67720" }, { "name": "ICSD", "value": "67721" }, { "name": "ICSD", "value": "246701" }, { "name": "ICSD", "value": "246702" }, { "name": "ICSD", "value": "246703" }, { "name": "ICSD", "value": "246704" }, { "name": "ICSD", "value": "92201" }, { "name": "ICSD", "value": "69786" }, { "name": "ICSD", "value": "69787" }, { "name": "ICSD", "value": "69183" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25590" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium nickel(III) oxide", "Praseodymium niccolate(III)" ], "chemicalFormula": "PrNiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.087153703801983, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 232.05264545897697, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3154947457500006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.199999215, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr4Ni4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.67494238, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25590.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25591", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25591" }, { "name": "ICSD", "value": "155746" }, { "name": "ICSD", "value": "155747" }, { "name": "ICSD", "value": "155748" }, { "name": "ICSD", "value": "67722" }, { "name": "ICSD", "value": "67723" }, { "name": "ICSD", "value": "67724" }, { "name": "ICSD", "value": "67725" }, { "name": "ICSD", "value": "78319" }, { "name": "ICSD", "value": "164562" }, { "name": "ICSD", "value": "416212" }, { "name": "ICSD", "value": "416213" }, { "name": "ICSD", "value": "164825" }, { "name": "ICSD", "value": "24875" }, { "name": "ICSD", "value": "69788" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25591" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium niccolate(III)", "Neodymium niccolate", "Neodymium nickel(III) oxide", "Neodymium nickel oxide", "Dineodymium niccolate" ], "chemicalFormula": "NdNiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.242193457669438, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.14298738202234, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3309883122500006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.035985121499996886, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.199999175, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4Ni4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.93820953, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25591.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25592", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25592" }, { "name": "ICSD", "value": "164803" }, { "name": "ICSD", "value": "78687" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25592" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium niccolate(III)", "Lithium phyllo-niccolate(III)" ], "chemicalFormula": "LiNiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.661128626412669, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 34.78207566791651, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3590058631250006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014134771250000178, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -76.0, 384.0, 51.0, -112.0, 0.0, 0.0 ], [ 384.0, -76.0, 51.0, 112.0, 0.0, 0.0 ], [ 51.0, 51.0, 186.0, -0.0, 0.0, 0.0 ], [ -112.0, 112.0, -0.0, 18.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.0, -112.0 ], [ 0.0, 0.0, 0.0, 0.0, -112.0, -230.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1.5, 2.1, -1.0, -3.3, 0.0, 0.0 ], [ 2.1, 1.5, -1.0, 3.3, 0.0, 0.0 ], [ -1.0, -1.0, 5.9, 0.0, 0.0, 0.0 ], [ -3.3, 3.3, 0.0, 13.6, 0.0, 0.0 ], [ -0.0, -0.0, -0.0, -0.0, 13.6, -6.7 ], [ -0.0, -0.0, -0.0, -0.0, -6.7, -1.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": -69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -7.58, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li1Ni1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.42449106, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25592.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25593", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25593" }, { "name": "ICSD", "value": "88720" }, { "name": "ICSD", "value": "78698" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25593" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel oxide", "Nickel(IV) oxide" ], "chemicalFormula": "NiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.600073626819618, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 32.738155983654565, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5491929374999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09163409527777677, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5194999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 432.0, 369.0, -340.0, -17.0, -0.0, 0.0 ], [ 369.0, 432.0, -340.0, 17.0, 0.0, 0.0 ], [ -340.0, -340.0, 26.0, 0.0, 0.0, -0.0 ], [ -17.0, 17.0, 0.0, -10.0, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, -0.0, -10.0, -17.0 ], [ 0.0, 0.0, -0.0, 0.0, -17.0, 31.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 4.2, -4.3, -1.6, -13.9, 0.0, -0.0 ], [ -4.3, 4.2, -1.6, 13.9, 0.0, -0.0 ], [ -1.6, -1.6, -3.8, 0.0, 0.0, 0.0 ], [ -13.9, 13.9, 0.0, -51.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -51.0, -27.8 ], [ -0.0, -0.0, 0.0, 0.0, -27.8, 16.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": -33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.58, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -11.99, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.72719084, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25593.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25595", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25595" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25595" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "NiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.8796730569038935, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.44919520216312, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5373869158333336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10344011694444344, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4989000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ni4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.7670911, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25595.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25596", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25596" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25596" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiNiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6103569412754277, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 44.90518007466151, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2035484131250005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16959222125000029, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5722, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imm2", "name": "Space Group" }, { "scalars": 44, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li1Ni1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.80266126, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25596.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25599", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25599" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25599" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "NiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.436092900656128, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 43.82824687375574, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07857046416666631, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5622565686111107, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019699999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ni1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.31532342, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25599.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-256", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-256" }, { "name": "ICSD", "value": "641472" }, { "name": "ICSD", "value": "641473" }, { "name": "ICSD", "value": "45159" }, { "name": "ICSD", "value": "44684" }, { "name": "ICSD", "value": "169197" }, { "name": "ICSD", "value": "162193" }, { "name": "ICSD", "value": "641471" }, { "name": "ICSD", "value": "641462" }, { "name": "ICSD", "value": "641463" }, { "name": "ICSD", "value": "641464" }, { "name": "ICSD", "value": "641465" }, { "name": "ICSD", "value": "641466" }, { "name": "ICSD", "value": "641467" }, { "name": "ICSD", "value": "169212" }, { "name": "ICSD", "value": "641470" }, { "name": "ICSD", "value": "76479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-256" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum nitride" ], "chemicalFormula": "LaN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.786981566355276, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 37.41230284730626, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5044189649400002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012962274999999579, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 204.0, 81.0, 81.0, 0.0, -0.0, 0.0 ], [ 81.0, 204.0, 81.0, 0.0, 0.0, -0.0 ], [ 81.0, 81.0, 204.0, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 71.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 71.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 71.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.3, -1.8, -1.8, 0.0, 0.0, -0.0 ], [ -1.8, 6.3, -1.8, -0.0, 0.0, 0.0 ], [ -1.8, -1.8, 6.3, 0.0, -0.0, -0.0 ], [ 0.0, -0.0, 0.0, 14.0, -0.0, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, 14.0, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, -0.0, 14.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 122.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 122.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 122.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.88708238, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-256.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2560", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2560" }, { "name": "ICSD", "value": "639273" }, { "name": "ICSD", "value": "104356" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2560" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Mercury titanium (1/3)" ], "chemicalFormula": "Ti3Hg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.054962517534161, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.95533349953757, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.03122526499999978, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06901290875000043, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 165.0, 94.0, 94.0, 0.0, 0.0, 0.0 ], [ 94.0, 165.0, 94.0, 0.0, 0.0, 0.0 ], [ 94.0, 94.0, 165.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 61.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 61.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 61.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.3, -3.7, -3.7, 0.0, 0.0, 0.0 ], [ -3.7, 10.3, -3.7, 0.0, 0.0, 0.0 ], [ -3.7, -3.7, 10.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti3Hg1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.12300702, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2560.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25600", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25600" }, { "name": "ICSD", "value": "66748" }, { "name": "ICSD", "value": "39886" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25600" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel selenate(VI) hydrate" ], "chemicalFormula": "NiH2SeO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7597114117663613, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 194.0385139294044, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.231167106898194, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0548, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ni2H4Se2O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.65760496, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25600.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25601", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25601" }, { "name": "ICSD", "value": "152588" }, { "name": "ICSD", "value": "152589" }, { "name": "ICSD", "value": "152590" }, { "name": "ICSD", "value": "152591" }, { "name": "ICSD", "value": "152592" }, { "name": "ICSD", "value": "152593" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25601" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tristrontium plumboniccolate" ], "chemicalFormula": "Sr3NiPbO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.503657309623032, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 319.0270672016996, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3081337497727272, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007778650909091134, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8557999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18180487272727272, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr6Ni2Pb2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.30809726, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25601.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25602", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25602" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25602" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiNiPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6310268627684743, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 278.4762390519894, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8512977218722944, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09612163943181162, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.818181818181819e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li2Ni2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -140.29917431, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25602.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25603", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25603" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25603" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiNi(WO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.634860095481009, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 140.48170181701002, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8622261883333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09029367869791916, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24923362500000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li1Ni1W2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.95082456, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25603.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25604", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25604" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25604" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "NiPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.829381422272008, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.26764296872219, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8786449563492067, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07679439010417433, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4599810916666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni2P2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.44627807, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25604.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25605", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25605" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25605" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2NiPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.345115633251838, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 185.20466333646408, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4584693910316933, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03940652472221018, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8155, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22222222777777778, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li4Ni2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.63151022, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25605.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25606", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25606" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25606" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiNiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.365050673575764, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 148.5652659779719, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3241602331250002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04898040125000058, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25000000625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4Ni4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.14043416, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25606.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25607", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25607" }, { "name": "ICSD", "value": "75985" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25607" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel hexafluorostannate hexahydrate" ], "chemicalFormula": "NiSnH12(OF)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3781580850324806, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 278.93907641032797, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7765086914646155, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6544, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07692313076923077, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ni1Sn1H12O6F6", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.61149585, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25607.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25608", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25608" }, { "name": "ICSD", "value": "85597" }, { "name": "ICSD", "value": "73495" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25608" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel bis(oxophosphato(V)vanadate) tetrahydrate", "Heminickel oxovanadium(IV) phosphate(V) dihydrate" ], "chemicalFormula": "V2NiP2(H4O7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.805929894787475, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 269.0181948719516, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9665468789870548, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008067351296295655, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3555, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14814813703703703, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "V2Ni1P2H8O14", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -167.49499222, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25608.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25609", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25609" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25609" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "NiH12(N3O2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7101625063191355, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.47681763736387, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22039169794434746, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6345991182472464, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6323, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17391306086956523, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ni1H12N6O4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.20676998, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25609.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25610", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25610" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25610" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Ni2P3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4987725942393726, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 351.4952799978518, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1349338237857145, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04559649970834645, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33290486, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni4P6O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -195.59640644, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25610.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25611", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25611" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25611" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2NiPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8223449053213976, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 267.7667302337671, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.089171402132935, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.049480130572919556, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08333336250000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li4Ni2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.52844924, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25611.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25612", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25612" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25612" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3NiPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.917234337618381, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 266.95889944410766, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.261038296199634, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03688208999999887, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0127, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1538460923076923, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li6Ni2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.99304245, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25612.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25613", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25613" }, { "name": "ICSD", "value": "245184" }, { "name": "ICSD", "value": "51201" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25613" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium nickel arsenate(V)", "Lithium nickel(II) arsenate" ], "chemicalFormula": "LiNiAsO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.408197176302942, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 308.21599002568996, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7411563467857138, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0003184916666629789, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8263, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.285407, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Ni4As4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -157.20443371, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25613.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25614", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25614" }, { "name": "ICSD", "value": "402760" }, { "name": "ICSD", "value": "72929" }, { "name": "ICSD", "value": "97765" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25614" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium nickel phosphate(V)", "Lithium nickel phosphate", "Lithium nickel phosphate(V) - olivine-like structure" ], "chemicalFormula": "LiNiPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7548375288319544, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 284.105095562763, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2937133300850334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9578999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2838634464285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Ni4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -175.66447275, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25614.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25615", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25615" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25615" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "VO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7715319052802787, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 36.51714998793874, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.301956170833332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18566848333327712, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3971, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333323333333337, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "V1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.76809599, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25615.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25616", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25616" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25616" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "VPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1133546617979966, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 175.9141531391135, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7143771713264635, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1428571642857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "V2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.31015016, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25616.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25617", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25617" }, { "name": "ICSD", "value": "407899" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25617" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ammonium trivavadate" ], "chemicalFormula": "V3H4NO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.834564671031516, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 350.15296113025437, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8202629138662507, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10058851422625015, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1322, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "V6H8N2O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -212.17756745, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25617.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25619", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25619" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25619" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiVPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1042344513854463, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 183.8568442530183, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8489631024106545, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6248000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.250000025, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li2V2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -111.70999056, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25619.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2562", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2562" }, { "name": "ICSD", "value": "44765" }, { "name": "ICSD", "value": "643455" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2562" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese sulfide", "Manganese sulfide - gamma" ], "chemicalFormula": "MnS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3914211995836423, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 85.19846634546657, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9307969202209048, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017891537500002386, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 83.0, 52.0, 47.0, 0.0, 0.0, -0.0 ], [ 52.0, 83.0, 47.0, 0.0, 0.0, 0.0 ], [ 47.0, 47.0, 86.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, 15.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 22.1, -10.2, -6.6, 0.0, 0.0, 0.0 ], [ -10.2, 22.1, -6.6, 0.0, 0.0, -0.0 ], [ -6.6, -6.6, 18.9, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 66.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 66.2, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 64.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn2S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.97072505, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2562.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25620", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25620" }, { "name": "ICSD", "value": "99808" }, { "name": "ICSD", "value": "157988" }, { "name": "ICSD", "value": "647638" }, { "name": "ICSD", "value": "653926" }, { "name": "ICSD", "value": "82151" }, { "name": "ICSD", "value": "82152" }, { "name": "ICSD", "value": "24042" }, { "name": "ICSD", "value": "40488" }, { "name": "ICSD", "value": "15798" }, { "name": "ICSD", "value": "94904" }, { "name": "ICSD", "value": "41030" }, { "name": "ICSD", "value": "60767" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25620" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Divanadium pentaoxide", "Shcherbinaite", "Vanadium pentaoxide", "Vanadium oxide", "Deuterium vanadium oxide (0.04/2/5)" ], "chemicalFormula": "V2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0538673744690494, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 197.79432563209429, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3051623330357134, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1562, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 16.0, 24.0, 11.0, 0.0, 0.0, 0.0 ], [ 24.0, 165.0, 96.0, 0.0, 0.0, 0.0 ], [ 11.0, 96.0, 208.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 44.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 83.1, -13.1, 1.8, 0.0, 0.0, 0.0 ], [ -13.1, 10.4, -4.1, -0.0, -0.0, -0.0 ], [ 1.8, -4.1, 6.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 74.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 52.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 8.83, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.18765841, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25620.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25622", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25622" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25622" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "VO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.745174763087465, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 147.09657624188128, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.327781347499999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15984330666661073, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2438, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "V4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.38228608, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25622.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25623", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25623" }, { "name": "ICSD", "value": "409957" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25623" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium vanadium borohydroxobis(phosphate)" ], "chemicalFormula": "KVBP2HO9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8417864135067044, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 359.7140954437334, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6409793668484762, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.036, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13333332666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "K2V2B2P4H2O18", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -213.87420222, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25623.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25624", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25624" }, { "name": "ICSD", "value": "418528" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25624" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dichlorotetraaquavanadium(III) chloride dihydrate" ], "chemicalFormula": "VH12(ClO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7663077901815833, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 499.00028372035064, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.453882775032727, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2597, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.090909125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "V2H24Cl6O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -214.83798614, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25624.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25625", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25625" }, { "name": "ICSD", "value": "80820" }, { "name": "ICSD", "value": "24101" }, { "name": "ICSD", "value": "158182" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25625" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Oxovanadium(IV) sulfate(VI) - beta", "Oxovanadium(IV) sulfate(VI)", "Pauflerite", "Oxovanadium(IV) sulfate - beta" ], "chemicalFormula": "VSO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.149274771393423, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 343.7917306776781, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2065096186160713, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4931999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14285712142857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V4S4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -189.8877084, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25625.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25626", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25626" }, { "name": "ICSD", "value": "59818" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25626" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium aquapentafluorovanadate" ], "chemicalFormula": "K2VH2OF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5385907705896837, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 316.7835156869783, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7200485194945454, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2231, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18181817727272728, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K4V2H4O2F10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.65906085, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25626.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25629", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25629" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25629" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiVPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.408879028974235, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 293.4700305669359, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.387978180054111, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04945436022721861, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8586, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09090907272727272, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li2V2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.67137529, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25629.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2563", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2563" }, { "name": "ICSD", "value": "601537" }, { "name": "ICSD", "value": "27105" }, { "name": "ICSD", "value": "52907" }, { "name": "ICSD", "value": "603052" }, { "name": "ICSD", "value": "622126" }, { "name": "ICSD", "value": "29398" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2563" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium(II) selenide", "Cerium selenide (1/1)", "Cerium(III) selenide" ], "chemicalFormula": "CeSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.998931750029485, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 51.97710702857811, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8110687542968753, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce1Se1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.05193948, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2563.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25630", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25630" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25630" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2VPO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.023554852446623, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 196.3868295209082, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7355932993650254, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03843739756650688, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1632, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333333444444444, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li4V2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -119.18497147, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25630.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25631", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25631" }, { "name": "ICSD", "value": "93022" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25631" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vanadium(IV) diphosphate(V)" ], "chemicalFormula": "VP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8404215087289235, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 262.9398501924056, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.641296025994046, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0019115445000270626, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.518, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.099999995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.50348039, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25631.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25633", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25633" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25633" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "V(SiO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.159123046028566, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 213.5214290405624, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9494770547222213, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0694956238889084, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4068, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11111110555555555, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V2Si4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -140.38241125, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25633.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25634", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25634" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25634" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3V2(GeO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.558353570145988, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 399.44172685482914, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3064516336764704, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05646067226889073, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.058823526470588236, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li6V4Ge4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -222.61123878, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25634.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25637", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25637" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25637" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiVPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.308581891430334, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 306.8623300315943, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6460107640136052, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005994507164484908, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9093, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4285714678571429, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4V4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -200.6592627, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25637.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25638", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25638" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25638" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3VPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.68592534311286, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 280.36408636549425, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.442516337353479, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06866962485576877, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8329999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23076920384615385, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li6V2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.27670242, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25638.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25639", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25639" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25639" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2VPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.640445709694354, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 276.46294748129526, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.468929864216269, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0299787837500034, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0513000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666664166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li4V2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -170.20788323, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25639.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2564", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2564" }, { "name": "ICSD", "value": "104873" }, { "name": "ICSD", "value": "642865" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2564" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium strontium (1/1)" ], "chemicalFormula": "SrMg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5161511328331154, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.86512531290464, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.06250825250000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018525419374999963, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0016862, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 25.0, 16.0, 16.0, 0.0, 0.0, 0.0 ], [ 16.0, 25.0, 16.0, 0.0, 0.0, 0.0 ], [ 16.0, 16.0, 25.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 19.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 81.9, -32.2, -32.2, 0.0, 0.0, 0.0 ], [ -32.2, 81.9, -32.2, 0.0, 0.0, 0.0 ], [ -32.2, -32.2, 81.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 51.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 51.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 51.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr1Mg1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -3.40256831, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2564.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25643", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25643" }, { "name": "ICSD", "value": "80594" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25643" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vanadium oxide - gamma'" ], "chemicalFormula": "V2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.032690408786267, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 398.35100619103804, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2943612144642853, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010801118571427182, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3329, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "V8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -208.0728855, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25643.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25644", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25644" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25644" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3V2(SiO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.014204571818931, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 373.3711307846785, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.711879835441177, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06960074676468331, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.058823526470588236, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li6V4Si4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -239.60627878, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25644.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25646", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25646" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25646" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "V2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2508706724194374, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 278.7119354028667, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.27501571279762, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.030146620238095778, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6586, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "V6O15", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.64840859, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25646.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25647", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25647" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiWO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.193670061413506, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 45.14881926412078, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7407245006250003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3199598824999974, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0122999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.750000025, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li1W1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.94633701, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25647.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25648", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25648" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25648" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "WO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.214537221348168, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 43.63103098863466, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7554843208333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2768771116666642, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666666666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "W1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.34103639, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25648.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25649", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25649" }, { "name": "ICSD", "value": "28098" }, { "name": "ICSD", "value": "28099" }, { "name": "ICSD", "value": "16263" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25649" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium indium tungstate", "Sodium indium bis(tungstate)" ], "chemicalFormula": "NaIn(WO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.712858535202504, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 313.4054205861064, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.19104710625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4845, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Na2In2W4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -162.81818946, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25649.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2565", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2565" }, { "name": "ICSD", "value": "201218" }, { "name": "ICSD", "value": "26541" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2565" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasulfur dinitride" ], "chemicalFormula": "S2N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7346979284312207, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 598.3706068103263, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13938340558500073, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6967999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2nm", "name": "Space Group" }, { "scalars": 102, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "S16N8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -122.39567581, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2565.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25650", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25650" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25650" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2PWCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.991956661262948, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 293.42795189086405, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2447929917162703, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10204365857638731, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5678, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li4P2W2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -167.25331019, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25650.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25651", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25651" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25651" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "PWO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.966421762377047, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.14728544189535, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5515732048978896, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28571427857142856, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "P2W2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.45560653, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25651.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25652", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25652" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25652" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiPWO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.0106790617158, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.98879257129917, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5258323274106544, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05727033468750076, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1005000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li2P2W2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.96461006, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25652.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25654", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25654" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25654" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "PWO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.928687114496972, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 312.364008608879, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.268903523849206, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1082149166666646, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9297, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "P4W4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.23864736, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25654.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25655", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25655" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25655" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Pr(WO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.24696188168362, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 338.4271006888915, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4341526172727272, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0894550090340882, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0574, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09090908636363636, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr2W4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.27241848, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25655.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25656", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25656" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25656" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3PWCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.794644617915024, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 314.76024469165395, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1037891261996338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2745613920673087, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7744999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3076923115384615, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li6P2W2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -171.89450683, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25656.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25658", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25658" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25658" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Co2P3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.489565940570784, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 352.8790770412567, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2833033747857145, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024164657333328954, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08229999999999982, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4667597433333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co4P6O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -206.53923047, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25658.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25659", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25659" }, { "name": "ICSD", "value": "89472" }, { "name": "ICSD", "value": "88825" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25659" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth cobalt phosphorus(V) oxide", "Bismuth cobalt oxide phosphate(V)" ], "chemicalFormula": "CoBiPO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.919463558950484, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 425.1413764716931, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.159304958355654, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8385999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Co4Bi4P4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -211.85818351, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25659.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2566", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2566" }, { "name": "ICSD", "value": "77984" }, { "name": "ICSD", "value": "649944" }, { "name": "ICSD", "value": "649945" }, { "name": "ICSD", "value": "649939" }, { "name": "ICSD", "value": "54351" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2566" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium(III) antimonide (1/1) - LP", "Plutonium(III) antimonide", "Plutonium antimonide (1/1)" ], "chemicalFormula": "PuSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.862223076863252, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 61.58436196498352, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5860356634374995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.50429695, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.62817206, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2566.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25660", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25660" }, { "name": "ICSD", "value": "83582" }, { "name": "ICSD", "value": "82382" }, { "name": "ICSD", "value": "154223" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25660" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicobalt lithium triphosphate", "Lithium dicobalt triphosphate(V)" ], "chemicalFormula": "LiCo2P3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.49741856681771, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 358.6778035624035, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.423915158549107, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007421872656232509, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7489000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.375165959375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Co4P6O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -219.42312546, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25660.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25661", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25661" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25661" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Fe2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8126836194140665, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 468.2905083848889, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1643139358403363, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09166568314949242, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4070812705882353, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe4P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -230.52758906, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25661.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25662", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25662" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25662" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Fe(SeO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.381962526114674, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 608.3696752422363, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2779988432986107, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11091441811921321, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.44444445555555556, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42d", "name": "Space Group" }, { "scalars": 122, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe4Se8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -198.4337803, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25662.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25664", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25664" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25664" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Fe(PO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0669187705274963, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 634.0446319233033, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5203488673489005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016206076410285597, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8437, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38461542307692304, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe4P12O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -371.22899996, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25664.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25666", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25666" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25666" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3MnPCO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.708270922139116, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 282.95169277472183, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4324340806103493, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.050964479999997536, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6835000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3846154076923077, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li6Mn2P2C2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.18006046, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25666.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25667", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25667" }, { "name": "ICSD", "value": "157392" }, { "name": "ICSD", "value": "169489" }, { "name": "ICSD", "value": "95492" }, { "name": "ICSD", "value": "153215" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25667" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Europium manganese oxide (1/1/3.05)", "Europium manganate(III)" ], "chemicalFormula": "EuMnO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.158153129896058, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 236.52569041985942, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.663781746217862, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.99999988, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Eu4Mn4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -175.23479096, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25667.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25668", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25668" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25668" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Mo2P2O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.404473846945754, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 838.5840578596232, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3244982319960323, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0028130276666651355, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6407, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.833333333333333e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mo8P8O44", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -427.62427836, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25668.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25669", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25669" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25669" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Mo3P3O16", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.335859026816771, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 633.9103291459481, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.348713502467532, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008177761136341388, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.045454495454545454, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mo6P6O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -315.22594452, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25669.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2567", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2567" }, { "name": "ICSD", "value": "22412" }, { "name": "ICSD", "value": "87328" }, { "name": "ICSD", "value": "87329" }, { "name": "ICSD", "value": "601150" }, { "name": "ICSD", "value": "600518" }, { "name": "ICSD", "value": "652487" }, { "name": "ICSD", "value": "652490" }, { "name": "ICSD", "value": "652493" }, { "name": "ICSD", "value": "652494" }, { "name": "ICSD", "value": "652497" }, { "name": "ICSD", "value": "652499" }, { "name": "ICSD", "value": "652500" }, { "name": "ICSD", "value": "652502" }, { "name": "ICSD", "value": "652507" }, { "name": "ICSD", "value": "652509" }, { "name": "ICSD", "value": "652510" }, { "name": "ICSD", "value": "652511" }, { "name": "ICSD", "value": "652512" }, { "name": "ICSD", "value": "652513" }, { "name": "ICSD", "value": "652514" }, { "name": "ICSD", "value": "652519" }, { "name": "ICSD", "value": "652520" }, { "name": "ICSD", "value": "652522" }, { "name": "ICSD", "value": "652526" }, { "name": "ICSD", "value": "652529" }, { "name": "ICSD", "value": "652532" }, { "name": "ICSD", "value": "652533" }, { "name": "ICSD", "value": "652537" }, { "name": "ICSD", "value": "652538" }, { "name": "ICSD", "value": "652539" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2567" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Vanadium silicide (3/1)" ], "chemicalFormula": "V3Si", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.766282788684498, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 104.19471510749274, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4647243999999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2064522125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 313.0, 137.0, 137.0, 0.0, 0.0, 0.0 ], [ 137.0, 313.0, 137.0, 0.0, 0.0, 0.0 ], [ 137.0, 137.0, 313.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 65.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 65.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 65.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.4, -1.3, -1.3, 0.0, 0.0, 0.0 ], [ -1.3, 4.4, -1.3, 0.0, 0.0, 0.0 ], [ -1.3, -1.3, 4.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 15.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 196.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 196.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 196.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V6Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.03503802, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2567.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25672", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25672" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25672" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "VPO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9906563159918402, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 359.6021534142513, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5118622438350338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005429772857160842, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9882, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.571428571428571e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V4P4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -206.20063349, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25672.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25674", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25674" }, { "name": "ICSD", "value": "158297" }, { "name": "ICSD", "value": "158298" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25674" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricobalt heptaborate chloride" ], "chemicalFormula": "Co3B7ClO13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6134186168984432, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 455.7996252707295, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4736393058823616, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2683000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37500000625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3c", "name": "Space Group" }, { "scalars": 161, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Co6B14Cl2O26", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -356.22237022, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25674.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25675", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25675" }, { "name": "ICSD", "value": "200817" }, { "name": "ICSD", "value": "201346" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25675" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Boracite", "Tricobalt iodotridecaoxoheptaborate" ], "chemicalFormula": "Co3B7IO13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.240518814025924, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 460.017367618261, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3692380690798607, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0232362107239501, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2508999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37499996458333335, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43c", "name": "Space Group" }, { "scalars": 219, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Co6B14I2O26", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -351.74152738, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25675.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25676", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25676" }, { "name": "ICSD", "value": "409966" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25676" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium iron(II) phosphate hydrogenborophosphate" ], "chemicalFormula": "BaCoBP2HO9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.83174589935237, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 358.8434268603878, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6529344821818097, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004825980666679719, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0073, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Ba2Co2B2P4H2O18", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -211.56930617, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25676.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25677", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25677" }, { "name": "ICSD", "value": "73168" }, { "name": "ICSD", "value": "74975" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25677" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium cobalt dierbium oxide", "Dierbium barium cobalt oxide" ], "chemicalFormula": "BaEr2CoO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.148672288249614, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 497.8558211213692, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.210406137638889, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9923999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33244528055555556, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Er8Co4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -265.44810039, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25677.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25679", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25679" }, { "name": "ICSD", "value": "17" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25679" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium trans-bis(carbonato)tetraaquacobaltate(II)" ], "chemicalFormula": "K2CoH8(CO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.220639835722426, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 492.34808418363264, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6693854814765208, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0343, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13043477391304348, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K4Co2H16C4O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -265.06187888, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25679.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2568", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2568" }, { "name": "ICSD", "value": "652584" }, { "name": "ICSD", "value": "652588" }, { "name": "ICSD", "value": "52478" }, { "name": "ICSD", "value": "652566" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2568" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium silicide (1/2)", "Yttrium silicide (1/2) - HT" ], "chemicalFormula": "YSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.161526817437145, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.88879094847199, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5299967466666674, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.036868876666666495, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.466666666666666e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Y1Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.90895824, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2568.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25680", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25680" }, { "name": "ICSD", "value": "401177" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25680" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium tetraaquadicarbonatocobaltate(II)" ], "chemicalFormula": "Rb2CoH8(CO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.675661174318297, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 523.7289460337065, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6650023945199994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9036999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13043477608695653, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb4Co2H16C4O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -264.32614164, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25680.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25681", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25681" }, { "name": "ICSD", "value": "4304" }, { "name": "ICSD", "value": "151454" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25681" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium cobalt sulfate tetrahydrate", "Disodium cobalt bis(sulfate(VI)) tetrahydrate" ], "chemicalFormula": "Na2CoH8(SO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.382212562608551, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 514.566461247696, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7775640968834006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2849, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.119999992, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na4Co2H16S4O24", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -271.89290969, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25681.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25682", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25682" }, { "name": "ICSD", "value": "86238" }, { "name": "ICSD", "value": "167478" }, { "name": "ICSD", "value": "86237" }, { "name": "ICSD", "value": "2598" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25682" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricobalt diuranium(V) oxide", "Tricobalt diuranium(V) oxide - HT", "Tricobalt diuranate(V)" ], "chemicalFormula": "U2Co3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.86904999584943, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 329.55341314406604, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6107211826923087, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04139225346153985, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3506, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8491420884615385, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4Co6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -212.20433402, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25682.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25684", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25684" }, { "name": "ICSD", "value": "280774" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25684" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver catena-tricobaltophosphate(V) bis(hydrogenphosphate(V))" ], "chemicalFormula": "Co3AgP3(HO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.260512766468601, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 445.56153905310066, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.032875630786939, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003676884543653003, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4393000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42857141904761903, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Co6Ag2P6H4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -269.44841545, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25684.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25685", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25685" }, { "name": "ICSD", "value": "97666" }, { "name": "ICSD", "value": "97663" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25685" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead chromo(III)tetraoxoborate" ], "chemicalFormula": "CrBPbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.218407978891542, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 356.7651437664555, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3508801941666673, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2339, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42857109285714284, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cr4B4Pb4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -205.57335303, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25685.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25686", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25686" }, { "name": "ICSD", "value": "202883" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25686" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum hydroxide chromate" ], "chemicalFormula": "LaCrHO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.189508083631256, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 431.0876921253517, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4291093406087505, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5218000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La4Cr4H4O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -225.56051401, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25686.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25688", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25688" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25688" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2FePO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1346249035028335, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 194.62336813283895, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.651161565476137, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.039992875833332775, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0613, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4444444111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li4Fe2P2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.32975528, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25688.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25689", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25689" }, { "name": "ICSD", "value": "97665" }, { "name": "ICSD", "value": "97668" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25689" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead ferro(III)tetraoxoborate" ], "chemicalFormula": "FeBPbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.122708917048891, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 366.51688656162565, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.172453852023811, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0864000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7139488785714285, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe4B4Pb4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -192.98731101, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25689.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25690", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25690" }, { "name": "ICSD", "value": "166080" }, { "name": "ICSD", "value": "166081" }, { "name": "ICSD", "value": "28177" }, { "name": "ICSD", "value": "159751" }, { "name": "ICSD", "value": "166077" }, { "name": "ICSD", "value": "166065" }, { "name": "ICSD", "value": "166066" }, { "name": "ICSD", "value": "166067" }, { "name": "ICSD", "value": "166068" }, { "name": "ICSD", "value": "166069" }, { "name": "ICSD", "value": "166070" }, { "name": "ICSD", "value": "16695" }, { "name": "ICSD", "value": "166072" }, { "name": "ICSD", "value": "166073" }, { "name": "ICSD", "value": "166074" }, { "name": "ICSD", "value": "166075" }, { "name": "ICSD", "value": "166076" }, { "name": "ICSD", "value": "166071" }, { "name": "ICSD", "value": "166078" }, { "name": "ICSD", "value": "166079" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25690" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium diiron(III) oxide", "Calcium diferrate(III)", "CCalcium diferrate(III)", "Diiron(III) calcium oxide" ], "chemicalFormula": "Ca(FeO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.6351565247995214, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 309.1910054782145, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3253370549999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0014588839285982758, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7306, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.428567575, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4Fe8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -186.66027788, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25690.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25692", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25692" }, { "name": "ICSD", "value": "66541" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25692" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron(III) tris(hydrogenphosphate(III))" ], "chemicalFormula": "Fe2P3(HO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7041969655472093, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 431.8434049234523, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9939762159644534, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1030035710294106, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5402, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5882352117647058, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe4P6H6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -218.77509904, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25692.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25693", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25693" }, { "name": "ICSD", "value": "203202" }, { "name": "ICSD", "value": "203203" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25693" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium iron(III) oxide" ], "chemicalFormula": "AlFeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.233373101812248, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 410.52761483641274, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.635447993999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02847295025000207, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9962, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999873475, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Al8Fe8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -282.82383701, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25693.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25694", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25694" }, { "name": "ICSD", "value": "84668" }, { "name": "ICSD", "value": "84350" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25694" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum dimanganese pentaoxide", "Lanthanum manganese(III) manganese(IV) oxide" ], "chemicalFormula": "LaMn2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.481538446050009, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 398.3915104444771, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6429684410535783, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1301000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.874976546875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4Mn8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -248.77083752, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25694.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25695", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25695" }, { "name": "ICSD", "value": "85774" }, { "name": "ICSD", "value": "85775" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25695" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium manganese(III) hydrogentriphosphate(V)" ], "chemicalFormula": "RbMnP3HO10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8484483374509963, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 459.7582209710955, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5059131576715643, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7619, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24999999375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb2Mn2P6H2O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -220.65226687, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25695.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25696", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25696" }, { "name": "ICSD", "value": "97867" }, { "name": "ICSD", "value": "30005" }, { "name": "ICSD", "value": "40110" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25696" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese oxide (3/4) - beta", "Hausmannite", "Manganese dimanganese(III) oxide" ], "chemicalFormula": "Mn3O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.06862787467668, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 299.84508702823206, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.011321218502561, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05207324178570616, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5210999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8571427321428573, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn12O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -213.79080079, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25696.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25697", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25697" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25697" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Mn(PO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0253259451056884, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 640.7703770978871, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.521819373105771, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019220155769234637, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3076923173076923, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn4P12O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -378.30734965, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25697.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25698", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25698" }, { "name": "ICSD", "value": "97664" }, { "name": "ICSD", "value": "97667" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25698" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead manganese(III) oxide borate", "Lead mangano(III)tetraoxoborate" ], "chemicalFormula": "MnBPbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.174515638698409, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 362.4660142189327, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2318379059294253, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9108999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5714287, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn4B4Pb4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -201.65194791, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25698.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25699", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25699" }, { "name": "ICSD", "value": "83772" }, { "name": "ICSD", "value": "83773" }, { "name": "ICSD", "value": "83774" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25699" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium manganese(III) oxide hydroxotrioxosilicate", "Mozartite" ], "chemicalFormula": "CaMnSiHO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5391879903448653, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 383.05595893252007, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7133494385788115, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011332575277787527, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2381000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4444444222222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ca4Mn4Si4H4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -254.9145512, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25699.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-257", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-257" }, { "name": "ICSD", "value": "103201" }, { "name": "ICSD", "value": "629851" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-257" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium indium (1/1)" ], "chemicalFormula": "DyIn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.63526001098416, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 53.32755839524456, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.46809481500000016, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1In1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.256923, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-257.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2570", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2570" }, { "name": "ICSD", "value": "103608" }, { "name": "ICSD", "value": "633202" }, { "name": "ICSD", "value": "633199" }, { "name": "ICSD", "value": "103607" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2570" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron plutonium (2/1)" ], "chemicalFormula": "PuFe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.007457024021294, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 78.7124811172342, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31232209770833325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3123220977083321, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0008944000000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu2Fe4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.63372632, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2570.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25700", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25700" }, { "name": "ICSD", "value": "156223" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25700" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium manganese bis(arsenate(V)) dihydrate", "Brandtite" ], "chemicalFormula": "Ca2MnAs2(H2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.455049355019468, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 431.55420793542726, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.145367506279964, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4949999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2631579210526316, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ca4Mn2As4H8O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -233.69069956, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25700.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25701", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25701" }, { "name": "ICSD", "value": "23587" }, { "name": "ICSD", "value": "108995" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25701" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese germanate", "Dimanganese germanate - alpha" ], "chemicalFormula": "Mn2GeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.586017979103476, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 357.0379171381721, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.129631166382661, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0831, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.428571432142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn8Ge4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -205.68046416, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25701.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25702", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25702" }, { "name": "ICSD", "value": "6312" }, { "name": "ICSD", "value": "22045" }, { "name": "ICSD", "value": "17015" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25702" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese germanate - beta", "Dimanganese germanate - beta" ], "chemicalFormula": "Mn2GeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.899610446604044, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 334.18622257044854, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1028593578112313, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02677180857142858, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3272999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4285713928571429, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn8Ge4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -204.93085352, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25702.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25703", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25703" }, { "name": "ICSD", "value": "84033" }, { "name": "ICSD", "value": "86252" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25703" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Unnamed_Melilite", "Distrontium manganese digermanate" ], "chemicalFormula": "Sr2MnGe2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.254353445125478, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 380.52131410991774, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.642827205507442, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3461, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41666667916666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-42_1m", "name": "Space Group" }, { "scalars": 113, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4Mn2Ge4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -162.87699569, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25703.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25704", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25704" }, { "name": "ICSD", "value": "91769" }, { "name": "ICSD", "value": "97042" }, { "name": "ICSD", "value": "84669" }, { "name": "ICSD", "value": "84351" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25704" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium mangano(III)manganate(IV)", "Praseodymium dimanganese pentaoxide" ], "chemicalFormula": "PrMn2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.613391537801335, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 391.4028012393537, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.608592924178579, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0968999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8749964375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr4Mn8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -247.08137961, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25704.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25705", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25705" }, { "name": "ICSD", "value": "79417" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25705" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium trimangananese phosphate(V) bis(hydrogenphosphate(V))", "Unnamed_Alluaudite" ], "chemicalFormula": "NaMn3P3(HO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.333721812145604, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 472.9333238573626, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4338786527877923, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3230999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7142857142857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na2Mn6P6H4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -296.70734516, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25705.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25706", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25706" }, { "name": "ICSD", "value": "9044" }, { "name": "ICSD", "value": "710022" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25706" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraaquamanganese(II) dichloride", "Manganese chloride tetrahydrate" ], "chemicalFormula": "MnH8(ClO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9962183222688756, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 658.503582465692, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4390158415212875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016140713000007523, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8803, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333334000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn4H32Cl8O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -297.68913816, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25706.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25708", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25708" }, { "name": "ICSD", "value": "47139" }, { "name": "ICSD", "value": "201685" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25708" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibismuth molybdenum oxide", "Koechlinite" ], "chemicalFormula": "Bi2MoO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.715650147906273, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 525.040933165558, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9119079436111122, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1292999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.6944444444444446e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pca2_1", "name": "Space Group" }, { "scalars": 29, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi8Mo4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -230.81294526, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25708.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25709", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25709" }, { "name": "ICSD", "value": "280775" }, { "name": "ICSD", "value": "85727" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25709" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vanadium aluminium molybdenum oxide", "Aluminium vanadium molybdenum oxide" ], "chemicalFormula": "AlVMoO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.235455038920373, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 586.8475644965863, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.509607613875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3303, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5424999999999998e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Al4V4Mo4O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -292.81519212, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25709.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2571", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2571" }, { "name": "ICSD", "value": "33960" }, { "name": "ICSD", "value": "33961" }, { "name": "ICSD", "value": "647340" }, { "name": "ICSD", "value": "25718" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2571" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium oxide (2/3)", "Tetrarubidium hexaoxide", "Rubidium oxide (4/6)" ], "chemicalFormula": "Rb2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.520504141950161, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 413.06367652337957, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0213765332500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05585133849999835, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rb8O12", "name": "Full Formula" }, { "scalars": "superoxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.62500785, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2571.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25711", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25711" }, { "name": "ICSD", "value": "65920" }, { "name": "ICSD", "value": "69753" }, { "name": "ICSD", "value": "63396" }, { "name": "ICSD", "value": "56319" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25711" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilanthanum niccolate", "Dilanthanum niccolate - LT" ], "chemicalFormula": "La2NiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.789664885469256, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 391.8008152239125, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9916528950000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05713449214285582, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5036000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857143821428571, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/ncm", "name": "Space Group" }, { "scalars": 138, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La8Ni4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -205.35681062, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25711.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25712", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25712" }, { "name": "ICSD", "value": "153160" }, { "name": "ICSD", "value": "281705" }, { "name": "ICSD", "value": "158523" }, { "name": "ICSD", "value": "4269" }, { "name": "ICSD", "value": "153159" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25712" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trinickel bis(phosphate(V))" ], "chemicalFormula": "Ni3(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.253247124669472, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 285.8029611093703, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.989134342399268, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7408, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46109808846153844, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ni6P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -162.74884247, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25712.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25713", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25713" }, { "name": "ICSD", "value": "81272" }, { "name": "ICSD", "value": "20034" }, { "name": "ICSD", "value": "81271" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25713" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium nickel phosphate(V)" ], "chemicalFormula": "KNiPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1517733222031867, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 406.23551792536006, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.251573028656462, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3989000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.279112375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K4Ni4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -171.24468831, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25713.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25714", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25714" }, { "name": "ICSD", "value": "75233" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25714" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium tetraaquadicarbonatoniccolate" ], "chemicalFormula": "K2NiH8(CO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2497291597246165, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 485.6279637911635, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.636869244520001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.149, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08695651086956521, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K4Ni2H16C4O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -260.32026323, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25714.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25715", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25715" }, { "name": "ICSD", "value": "280140" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25715" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraaquanickel chloride" ], "chemicalFormula": "NiH8(ClO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2018500222325628, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 608.3341533853663, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.277842657198666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029667276833333922, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2089, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13333332666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ni4H32Cl8O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -272.55729187, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25715.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25716", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25716" }, { "name": "ICSD", "value": "409898" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25716" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium nickel(II) (monohydrogenmonophosphate-dihydrogenmonoborate-monophosphate)" ], "chemicalFormula": "CaNiBP2H3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.052900702772298, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 363.93555109098395, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.388169967845396, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006589243333342765, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3565, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11111106388888889, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Ca2Ni2B2P4H6O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -236.2787487, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25716.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25717", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25717" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25717" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Rb2NiH8(CO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.697092740932907, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 519.2720323081942, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6323114912591314, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.95, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08695652391304348, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb4Ni2H16C4O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -259.57649134, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25717.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25718", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25718" }, { "name": "ICSD", "value": "151342" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25718" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel diformate dihydrate" ], "chemicalFormula": "NiH6(CO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.147017553904798, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 571.5821824760275, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.275737324781334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09532473779166661, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2196, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13333336166666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ni4H24C8O24", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -344.15196282, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25718.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25719", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25719" }, { "name": "ICSD", "value": "50832" }, { "name": "ICSD", "value": "69091" }, { "name": "ICSD", "value": "50831" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25719" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium nickel diruthenium(V) oxide" ], "chemicalFormula": "Ba3NiRu2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.412489827911158, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 423.0316684852854, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1465077290833334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19279999999999964, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.53712395, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba6Ni2Ru4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -196.44800381, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25719.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2572", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2572" }, { "name": "ICSD", "value": "412684" }, { "name": "ICSD", "value": "170245" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2572" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Strontium magnesium (1/2)" ], "chemicalFormula": "SrMg2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.403409687668757, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 376.4904807839945, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10804489583333332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9416666666666666e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 48.0, 16.0, 12.0, 0.0, 0.0, 0.0 ], [ 16.0, 48.0, 12.0, 0.0, 0.0, 0.0 ], [ 12.0, 12.0, 54.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 24.7, -7.5, -3.9, 0.0, 0.0, 0.0 ], [ -7.5, 24.7, -3.9, 0.0, 0.0, 0.0 ], [ -3.9, -3.9, 20.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 68.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 68.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 64.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr4Mg8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.78112611, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2572.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25720", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25720" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25720" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "VAg(HO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.489425387213455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 427.95314334675203, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5937266837175006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025785706249998874, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0853, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "V4Ag4H8O16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -185.55890099, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25720.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25721", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25721" }, { "name": "ICSD", "value": "20472" }, { "name": "ICSD", "value": "23499" }, { "name": "ICSD", "value": "66388" }, { "name": "ICSD", "value": "28087" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25721" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dioxouranium(V) vanadate", "Uranium(V) vanadium oxide" ], "chemicalFormula": "UVO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.4737388785649825, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 378.56623900244614, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.077363736249999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06311059535713426, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31510000000000016, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15322921785714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4V4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -245.59130273, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25721.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25722", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25722" }, { "name": "ICSD", "value": "90904" }, { "name": "ICSD", "value": "90905" }, { "name": "ICSD", "value": "90906" }, { "name": "ICSD", "value": "90907" }, { "name": "ICSD", "value": "90903" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25722" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth dimagnesium vanadate(V)" ], "chemicalFormula": "Mg2VBiO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.857687172484834, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 553.1315318951298, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.54798788275, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005709828999978406, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3647, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg8V4Bi4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -261.37965068, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25722.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25723", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25723" }, { "name": "ICSD", "value": "418000" }, { "name": "ICSD", "value": "1908" }, { "name": "ICSD", "value": "417999" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25723" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vadium tecto-diindate", "Diindium vanadium(IV) oxide" ], "chemicalFormula": "VIn2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.11164915410697, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 391.87327418345774, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.17031089609375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029587996718750453, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5096999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.125048309375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V4In8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -205.47021513, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25723.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25724", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25724" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25724" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "V2(SO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0402672564719246, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 426.09921477578376, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1561873015992643, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06051801661764156, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6729999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23529411176470588, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V4S6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -225.27759608, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25724.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25725", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25725" }, { "name": "ICSD", "value": "14345" }, { "name": "ICSD", "value": "66150" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25725" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diammonium Vanadium(II) sulfate hexahydrate", "Bis(tetradeuterioammonium) vanadium(II) sulfate hexakis(dideuteriohydrate)" ], "chemicalFormula": "VH20S2(NO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7829669332730258, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 721.2913209273138, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.451573599558589, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004983205776349919, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3098, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07692307948717948, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "V2H40S4N4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -421.80193512, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25725.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25726", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25726" }, { "name": "ICSD", "value": "29360" }, { "name": "ICSD", "value": "67603" }, { "name": "ICSD", "value": "69799" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25726" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilead bis(vanadate) - beta", "Trilead bis(vanadate)" ], "chemicalFormula": "V2Pb3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.6077707100148615, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 427.95452612787227, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0844734688461535, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0493, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V4Pb6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -173.71198367, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25726.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25727", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25727" }, { "name": "ICSD", "value": "35595" }, { "name": "ICSD", "value": "35158" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25727" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum trichlorohexaoxotungstate", "Trilanthanum tungsten trichloride oxide" ], "chemicalFormula": "La3W(ClO2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.205758605237001, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 429.6868104120009, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.214643303444616, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5892999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La6W2Cl6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -188.67353553, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25727.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25728", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25728" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25728" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2PWO4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.527370103384899, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 228.64325012122433, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.298267080476137, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29333883138887984, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1905, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333333333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Li4P2W2O8F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.73781143, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25728.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25729", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25729" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25729" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "H8W3Se(NO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.848632471171048, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 588.0648756738314, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5179013445120666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04164090874520543, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1063, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3076923076923078e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "H16W6Se2N4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -322.80189966, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25729.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2573", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2573" }, { "name": "ICSD", "value": "608986" }, { "name": "ICSD", "value": "658492" }, { "name": "ICSD", "value": "58087" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2573" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium neptunium (3/1)" ], "chemicalFormula": "NpAl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.833834112050172, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 77.25669084172459, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08937432343749929, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019096832499999827, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.007598, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np1Al3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.54335806, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2573.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25730", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25730" }, { "name": "ICSD", "value": "415669" }, { "name": "ICSD", "value": "67647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25730" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Bismuth tungstate", "Dibismuth tungstate", "Russellite", "Perovskite" ], "chemicalFormula": "Bi2WO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.939130759198255, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 518.4931021945342, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.966256350000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0003672136111099178, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9139999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.472222222222222e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pca2_1", "name": "Space Group" }, { "scalars": 29, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 142.0, 20.0, 30.0, 0.0, 0.0, 0.0 ], [ 20.0, 107.0, 52.0, 0.0, 0.0, 0.0 ], [ 30.0, 52.0, 171.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 61.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 49.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 36.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.4, -0.9, -1.0, 0.0, 0.0, 0.0 ], [ -0.9, 11.1, -3.3, 0.0, 0.0, 0.0 ], [ -1.0, -3.3, 7.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Bi8W4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -237.87668597, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25730.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25731", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25731" }, { "name": "ICSD", "value": "160712" }, { "name": "ICSD", "value": "160713" }, { "name": "ICSD", "value": "160710" }, { "name": "ICSD", "value": "160711" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25731" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium barium cobalt oxide (1/1/2/5.5)" ], "chemicalFormula": "Ba2Ho2Co4O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.207678471600756, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 468.25269505790703, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.353489733618421, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1111888724999659, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09779999999999989, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6312777184210526, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmma", "name": "Space Group" }, { "scalars": 51, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4Ho4Co8O22", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -250.48051725, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25731.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25732", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25732" }, { "name": "ICSD", "value": "916" }, { "name": "ICSD", "value": "1934" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25732" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diammonium cobalt tetrafluoroberyllate hexahydrate", "Cobalt diammonium tetrafluoroberyllate hexahydrate" ], "chemicalFormula": "Be2CoH20N2(O3F4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7594761802147674, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 704.2656263737715, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7475099229276914, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3035, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07692307692307693, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Be4Co2H40N4O12F16", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -396.62332633, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25732.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25734", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25734" }, { "name": "ICSD", "value": "409494" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25734" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium hexaaquacobalt sulfate(VI)" ], "chemicalFormula": "Rb2CoH12(SO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4758703028954927, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 711.0452383330771, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.721991218679516, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3186, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0967741935483871, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb4Co2H24S4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -331.23906351, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25734.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25735", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25735" }, { "name": "ICSD", "value": "409648" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25735" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diammonium cobalt bis(selenate(VI)) hexahydrate" ], "chemicalFormula": "CoH20Se2(NO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1745872527189594, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 746.8375915591815, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2118554986371146, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0777783834216148, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7533999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07692307948717948, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Co2H40Se4N4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -398.8848846, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25735.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25736", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25736" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25736" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Co2PH2CO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.351733674973546, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 544.6971347617115, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8278230334873256, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020750079495192253, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6355000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46153845576923075, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Co8P4H8C4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -339.90653733, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25736.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25737", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25737" }, { "name": "ICSD", "value": "413464" }, { "name": "ICSD", "value": "59794" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25737" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium barium tricobalt cobalt(III) oxide" ], "chemicalFormula": "BaInCo4O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.634729473371236, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 353.56211224587383, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7145764233653853, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03194655600961571, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8411214423076923, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2In2Co8O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.02960357, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25737.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25738", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25738" }, { "name": "ICSD", "value": "172416" }, { "name": "ICSD", "value": "172418" }, { "name": "ICSD", "value": "172414" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25738" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ytterbium barium cobalt oxide (1/1/4/7.2)", "Ytterbium barium cobalt oxide (1/1/4/6.95)" ], "chemicalFormula": "YbBaCo4O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.049847463227557, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 361.26309992783536, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9610713606730774, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.031576183076921005, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4131, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0769400038461538, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P31c", "name": "Space Group" }, { "scalars": 159, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba2Yb2Co8O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.05263416, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25738.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25739", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25739" }, { "name": "ICSD", "value": "203161" }, { "name": "ICSD", "value": "2830" }, { "name": "ICSD", "value": "280959" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25739" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicobalt diphosphate(V)", "Cobalt diphosphate" ], "chemicalFormula": "Co2P2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8715076825287165, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 500.6436017777779, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2853248906764065, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00030965977272501277, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3728000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5465775545454545, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co8P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -304.21497289, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25739.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2574", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2574" }, { "name": "ICSD", "value": "9993" }, { "name": "ICSD", "value": "68781" }, { "name": "ICSD", "value": "157617" }, { "name": "ICSD", "value": "157618" }, { "name": "ICSD", "value": "157619" }, { "name": "ICSD", "value": "157620" }, { "name": "ICSD", "value": "157621" }, { "name": "ICSD", "value": "655671" }, { "name": "ICSD", "value": "92090" }, { "name": "ICSD", "value": "92091" }, { "name": "ICSD", "value": "92092" }, { "name": "ICSD", "value": "92093" }, { "name": "ICSD", "value": "93123" }, { "name": "ICSD", "value": "93124" }, { "name": "ICSD", "value": "93125" }, { "name": "ICSD", "value": "93126" }, { "name": "ICSD", "value": "180936" }, { "name": "ICSD", "value": "85322" }, { "name": "ICSD", "value": "173961" }, { "name": "ICSD", "value": "94931" }, { "name": "ICSD", "value": "88022" }, { "name": "ICSD", "value": "66781" }, { "name": "ICSD", "value": "66782" }, { "name": "ICSD", "value": "66783" }, { "name": "ICSD", "value": "66784" }, { "name": "ICSD", "value": "66785" }, { "name": "ICSD", "value": "66786" }, { "name": "ICSD", "value": "66787" }, { "name": "ICSD", "value": "66788" }, { "name": "ICSD", "value": "66789" }, { "name": "ICSD", "value": "93033" }, { "name": "ICSD", "value": "51051" }, { "name": "ICSD", "value": "97004" }, { "name": "ICSD", "value": "68589" }, { "name": "ICSD", "value": "23928" }, { "name": "ICSD", "value": "164862" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2574" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium oxide - t", "Zirconium oxide - HT", "Zirconium oxide", "Zirconium oxide - nanocrystalline", "Zirconia (nanocrystalline)", "Zirconium dioxide", "Zirconium oxide - metastable", "Zirconium dioxide - tetragonal, nanopowder", "Zirconia" ], "chemicalFormula": "ZrO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.801085143601346, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.54413106840624, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.7965395725, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03621101666666604, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8738000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/nmc", "name": "Space Group" }, { "scalars": 137, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 336.0, 206.0, 59.0, 0.0, 0.0, 0.0 ], [ 206.0, 336.0, 59.0, 0.0, 0.0, 0.0 ], [ 59.0, 59.0, 259.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 147.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 4.8, -2.9, -0.4, 0.0, 0.0, 0.0 ], [ -2.9, 4.8, -0.4, 0.0, 0.0, 0.0 ], [ -0.4, -0.4, 4.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 98.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 98.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 169.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 162.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 11.85, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.81004837, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2574.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25740", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25740" }, { "name": "ICSD", "value": "59000" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25740" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricobalt bis(arsenate(V)) - HT" ], "chemicalFormula": "Co3(AsO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.712990336935602, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 640.7346632061043, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5914324346153848, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0035149463461499053, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7365, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6876736423076923, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co12As8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -318.31551122, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25740.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25741", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25741" }, { "name": "ICSD", "value": "201779" }, { "name": "ICSD", "value": "201555" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25741" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium diamminecobalt(III) tetranitrate(III)", "Potassium diamminetetranitrocobaltate" ], "chemicalFormula": "KCoH6(N3O4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0623554468473206, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1018.0989696296078, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9359560508409094, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16539412264702769, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7443, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K4Co4H24N24O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -511.78060683, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25741.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25742", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25742" }, { "name": "ICSD", "value": "260078" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25742" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium chromium digermanate" ], "chemicalFormula": "LiCr(GeO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.383231407891383, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 454.93030594928314, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.247812188749999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7518, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.299956195, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Cr4Ge8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -266.6298106, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25742.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25743", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25743" }, { "name": "ICSD", "value": "66352" }, { "name": "ICSD", "value": "66353" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25743" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trichromium(II) bromotridecaoxoheptaborate" ], "chemicalFormula": "Cr3B7BrO13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7139802712312635, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 464.59702507634535, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.607076260954861, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4249, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49999755416666664, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43c", "name": "Space Group" }, { "scalars": 219, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cr6B14Br2O26", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -377.71457984, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25743.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25744", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25744" }, { "name": "ICSD", "value": "1310" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25744" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium chromate(VI) hydrate" ], "chemicalFormula": "CaCrH2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7098028400877325, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 853.4294869068464, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.082068183443333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018187549444430573, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9199, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca8Cr8H16O40", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -448.0682555, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25744.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25745", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25745" }, { "name": "ICSD", "value": "79782" }, { "name": "ICSD", "value": "79783" }, { "name": "ICSD", "value": "81017" }, { "name": "ICSD", "value": "81018" }, { "name": "ICSD", "value": "81019" }, { "name": "ICSD", "value": "81020" }, { "name": "ICSD", "value": "81021" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25745" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium dideuteriohydratopentachloroferrate(III)", "Potassium aquapentachloroferrate(III)", "Erythrosiderite" ], "chemicalFormula": "K2FeH2Cl5O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2134801862338747, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 988.2208165727156, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7038499872536368, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2076, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45454551136363636, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K8Fe4H8Cl20O4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -174.60051318, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25745.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25746", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25746" }, { "name": "ICSD", "value": "1910" }, { "name": "ICSD", "value": "23863" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25746" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Triiron(III) boron oxide", "Triiron(III) trioxide borate" ], "chemicalFormula": "Fe3BO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.547954292653719, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 400.66913919201636, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1002768791666675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024189481749996133, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7876999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.49992862, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe12B4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -281.05924139, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25746.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25748", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25748" }, { "name": "ICSD", "value": "164829" }, { "name": "ICSD", "value": "69615" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25748" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dinickel iron(III) dioxide borate", "Ludwigite (Fe,Ni-containing)", "Dinickel iron(III) borate dioxide" ], "chemicalFormula": "FeNi2BO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.011883631148698, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 349.92701096898026, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7698005603240732, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8488000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999999083333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe4Ni8B4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -226.90889104, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25748.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25749", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25749" }, { "name": "ICSD", "value": "1146" }, { "name": "ICSD", "value": "1147" }, { "name": "ICSD", "value": "6143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25749" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron(III) tungsten oxide (2/1/6)", "Diiron(III) tungstate" ], "chemicalFormula": "Fe2WO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.5324291073288645, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 398.10295075049726, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0083377649999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010030905277762514, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8976000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1097934194444443, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe8W4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -254.15453315, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25749.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25750", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25750" }, { "name": "ICSD", "value": "27808" }, { "name": "ICSD", "value": "98822" }, { "name": "ICSD", "value": "161509" }, { "name": "ICSD", "value": "161510" }, { "name": "ICSD", "value": "161511" }, { "name": "ICSD", "value": "161512" }, { "name": "ICSD", "value": "161513" }, { "name": "ICSD", "value": "26474" }, { "name": "ICSD", "value": "161515" }, { "name": "ICSD", "value": "88989" }, { "name": "ICSD", "value": "155632" }, { "name": "ICSD", "value": "15059" }, { "name": "ICSD", "value": "14296" }, { "name": "ICSD", "value": "88986" }, { "name": "ICSD", "value": "88987" }, { "name": "ICSD", "value": "88988" }, { "name": "ICSD", "value": "161514" }, { "name": "ICSD", "value": "27111" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25750" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium diiron(III) oxide", "Brownmillerite", "Diiron(III) dicalcium oxide", "Dicalcium diferrate(III)", "Srebrodolskite", "Dicalcium diiferrate(III)" ], "chemicalFormula": "Ca2Fe2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8737970485221656, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 466.1120613673989, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5379401351388884, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010295054166665984, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8683000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.111111263888889, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca8Fe8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -237.84443732, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25750.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25751", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25751" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25751" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "K2Li2FeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6260028809021265, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 536.0289637826045, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8055955066666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03711875048611191, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4025000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.44444444722222226, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "K8Li8Fe4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -179.70733882, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25751.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25752", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25752" }, { "name": "ICSD", "value": "409739" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25752" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium hexaaquairon bis(sulfate(VI))" ], "chemicalFormula": "Cs2FeH12(SO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7182865116554007, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 759.7756579247798, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7526657040020965, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2649, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1290322370967742, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Cs4Fe2H24S4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -333.68580737, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25752.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25753", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25753" }, { "name": "ICSD", "value": "202608" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25753" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diammonium pentafluoroaquoferrate(III)" ], "chemicalFormula": "FeH10N2OF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.958984320050455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 694.8354527089863, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5618592435873682, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7499000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2631579394736842, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Fe4H40N8O4F20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -380.16661742, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25753.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25755", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25755" }, { "name": "ICSD", "value": "73866" }, { "name": "ICSD", "value": "72723" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25755" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium iron(III) diphosphate" ], "chemicalFormula": "CsFeP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7084515507533333, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 649.6157472129386, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5923003168127696, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3933, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45873648636363634, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Cs4Fe4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -302.1679034, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25755.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25756", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25756" }, { "name": "ICSD", "value": "203049" }, { "name": "ICSD", "value": "72726" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25756" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrairon(III) trihydroxide tris(phosphate)", "Iron(III) tris(phosphate) trihydroxide" ], "chemicalFormula": "Fe4P3(HO5)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3716067130160097, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 550.9338675650879, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.200253896555828, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0256, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.800001446, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe8P6H6O30", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -334.70357415, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25756.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25759", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25759" }, { "name": "ICSD", "value": "20169" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25759" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexasodium diiron sulfate(VI) tetracarbonate", "Ferrotychite" ], "chemicalFormula": "Na6Fe2C4SO16", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.765333575492383, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 703.4393124430582, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.092652313588361, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27605914655172414, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd3", "name": "Space Group" }, { "scalars": 203, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Na12Fe4C8S2O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -376.23636873, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25759.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2576", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2576" }, { "name": "ICSD", "value": "53923" }, { "name": "ICSD", "value": "90772" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2576" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium germanide", "Strontium germanide (2/1)" ], "chemicalFormula": "Sr2Ge", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.997691419073448, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 411.8520862051735, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5378756783333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37760000000000016, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr8Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.41714712, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2576.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25760", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25760" }, { "name": "ICSD", "value": "82952" }, { "name": "ICSD", "value": "82806" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25760" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron(III) praseodymium digermanate", "Praseodymium iron(III) digermanate" ], "chemicalFormula": "PrFeGe2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.211366743263367, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 578.6826754734893, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5158556935227265, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7016, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45498598636363635, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Pr4Fe4Ge8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -308.23604616, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25760.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25761", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25761" }, { "name": "ICSD", "value": "410721" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25761" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium iron(III) hydroxooctaoxoborodiphosphate(V)" ], "chemicalFormula": "RbFeBP2HO9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.076903891404765, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 775.1377979032543, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.528022504848477, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7276, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333334000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "Rb4Fe4B4P8H4O36", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -413.76598752, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25761.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25762", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25762" }, { "name": "ICSD", "value": "82805" }, { "name": "ICSD", "value": "82951" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25762" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum iron(III) digermanate", "Iron(III) lanthanum digermanate" ], "chemicalFormula": "LaFeGe2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.1085295372450386, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 587.728589353912, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5446106994318174, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.645, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4561833818181818, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "La4Fe4Ge8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -310.09070779, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25762.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25763", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25763" }, { "name": "ICSD", "value": "280884" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25763" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Heptairon bis(phosphate(V)) tetrakis(hydrogenphosphate(V))" ], "chemicalFormula": "Fe7P6(HO6)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5209734668699153, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 455.0009648369546, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2878673622695476, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0014870425609823101, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1224, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.682926831707317, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Fe7P6H4O24", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -280.88651119, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25763.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25764", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25764" }, { "name": "ICSD", "value": "412099" }, { "name": "ICSD", "value": "281509" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25764" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aquatrimanganese tris(selenate(IV))" ], "chemicalFormula": "Mn3H2Se3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.495750564448571, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 535.5373271485823, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.626812282641065, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7170999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8333333277777778, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn6H4Se6O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -221.99694365, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25764.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25765", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25765" }, { "name": "ICSD", "value": "246476" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25765" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum calcium manganate (III/IV)" ], "chemicalFormula": "CaLaMn2O6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.468106420765495, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 467.487829521324, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.785341187467862, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0031137099999867246, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6999998325, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 222.0, 98.0, 118.0, 0.0, 0.0, 0.0 ], [ 98.0, 268.0, 91.0, 0.0, 0.0, 0.0 ], [ 118.0, 91.0, 281.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 44.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 70.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 57.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.3, -1.6, -2.1, 0.0, 0.0, 0.0 ], [ -1.6, 4.6, -0.8, 0.0, 0.0, 0.0 ], [ -2.1, -0.8, 4.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 154.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca4La4Mn8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -300.53724702, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25765.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25766", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25766" }, { "name": "ICSD", "value": "83842" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25766" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octamanganese hexakis(beryllogermanate) diselenide" ], "chemicalFormula": "Mn4Be3Ge3SeO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8199943286005467, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 639.5792723874458, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.293241315563086, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2722, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8695652043478261, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43n", "name": "Space Group" }, { "scalars": 218, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Mn8Be6Ge6Se2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -324.00788486, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25766.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25767", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25767" }, { "name": "ICSD", "value": "50695" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25767" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium(IV) dimanganese tetragermanate" ], "chemicalFormula": "CeMn2(GeO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.907133291319626, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 495.77593638078827, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4256508502462433, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03059999999999974, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5343282210526317, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nbm", "name": "Space Group" }, { "scalars": 125, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ce2Mn4Ge8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -272.54901711, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25767.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25769", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25769" }, { "name": "ICSD", "value": "173096" }, { "name": "ICSD", "value": "162985" }, { "name": "ICSD", "value": "173098" }, { "name": "ICSD", "value": "109744" }, { "name": "ICSD", "value": "151220" }, { "name": "ICSD", "value": "151350" }, { "name": "ICSD", "value": "173097" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25769" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraaquadimanganese tetraformate", "Manganese diformate dihydrate", "Manganese(II) diaqua diformate" ], "chemicalFormula": "MnH6(CO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9033945891056423, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 631.6364108618527, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4311320142706203, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07973599391666575, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4977, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333337, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn4H24C8O24", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -368.93709942, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25769.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2577", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2577" }, { "name": "ICSD", "value": "104961" }, { "name": "ICSD", "value": "104962" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2577" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese rhodium (3/1)" ], "chemicalFormula": "Mn3Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.484169599149078, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 46.87377942643496, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06877338146551892, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16634007181034427, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0045924, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn3Rh1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.55220834, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2577.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25770", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25770" }, { "name": "ICSD", "value": "408754" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25770" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese bis(hydrogensulfate(VI)) bis(dihydrogensulfate(VI))" ], "chemicalFormula": "MnH6(SO4)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.225769879382373, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 664.3380836668711, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8135073022336778, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.099500000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18518517962962963, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn2H12S8O32", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -314.94219594, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25770.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25771", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25771" }, { "name": "ICSD", "value": "280949" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25771" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese sulfate(VI) tetrahydrate", "Ilesite" ], "chemicalFormula": "MnH8SO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.168062114319623, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 683.3803148406467, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6388899808534332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017704663472228432, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0579, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27777779166666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mn4H32S4O32", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -400.90693932, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25771.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25772", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25772" }, { "name": "ICSD", "value": "83841" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25772" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octamanganese hexakis(beryllogermanate) disulfide" ], "chemicalFormula": "Mn4Be3Ge3SO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6503655048106736, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 626.6351259333838, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.332169765800859, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4229, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8695651239130434, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43n", "name": "Space Group" }, { "scalars": 218, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Mn8Be6Ge6S2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -325.74843182, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25772.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25773", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25773" }, { "name": "ICSD", "value": "73701" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25773" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese heptamanganese(III) decaoxide trichloride" ], "chemicalFormula": "Mn8Cl3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.926605180574503, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 597.0060981699299, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9395624009997368, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31309999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5714286476190475, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mn16Cl6O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -293.30548504, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25773.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25774", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25774" }, { "name": "ICSD", "value": "24312" }, { "name": "ICSD", "value": "33701" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25774" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium dimolybdate" ], "chemicalFormula": "Na2Mo2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4886228281496385, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 666.1062946797795, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.185462801477272, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2119999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8Mo8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -283.84427543, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25774.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25775", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25775" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25775" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Tl3(MoO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.859488648116387, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 528.8258364722556, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6254337253846147, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11900605774038375, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.328076923076923e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl6Mo4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.51856576, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25775.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25776", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25776" }, { "name": "ICSD", "value": "43310" }, { "name": "ICSD", "value": "63026" }, { "name": "ICSD", "value": "63027" }, { "name": "ICSD", "value": "40982" }, { "name": "ICSD", "value": "40983" }, { "name": "ICSD", "value": "74552" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25776" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bis(tetradeuterioammonium) hexakis(dideuteriohydrato)nickel bis(sulfate(VI))", "Diammonium hexaaquanickel(II) bis(sulfate(VI))", "Nickelboussingaultite, deuterated", "Nickel diammonium bis(sulfate(VI)) hexahydrate", "Diammonium hexaaquanickel bis(sulfate(VI))", "Hexaaquanickel diammonium bis(sulfate(VI))", "Nickelboussingaultite" ], "chemicalFormula": "NiH20S2(NO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8854353568442423, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 695.7455385737683, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3895316575073078, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0511, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.051282041025641024, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ni2H40S4N4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -409.39743274, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25776.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25777", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25777" }, { "name": "ICSD", "value": "409591" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25777" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium hexaaquanickel bis(selenate(VI))" ], "chemicalFormula": "Rb2NiH12(SeO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.787725447682148, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 742.9509617836368, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4525606271976617, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6658999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0645161322580645, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb4Ni2H24Se4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -311.38882159, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25777.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25778", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25778" }, { "name": "ICSD", "value": "162316" }, { "name": "ICSD", "value": "4308" }, { "name": "ICSD", "value": "91541" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25778" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium hexaaquanickel bis(sulfate(VI))", "Dipotassium nickel bis(sulfate(VI)) hexahydrate", "Dipotassium hexaaquanickel sulfate" ], "chemicalFormula": "K2NiH12(SO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.174299381588378, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 667.647696562042, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6993031036795154, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8704, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06451612096774194, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "K4Ni2H24S4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -327.12064687, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25778.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25779", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25779" }, { "name": "ICSD", "value": "66718" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25779" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trinickel tris(selenate(IV)) hydrate" ], "chemicalFormula": "Ni3H2Se3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.1785883330649956, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 456.97739051990646, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2199280091956237, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9775, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22222223333333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ni6H4Se6O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -184.15692696, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25779.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2578", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2578" }, { "name": "ICSD", "value": "646914" }, { "name": "ICSD", "value": "646892" }, { "name": "ICSD", "value": "159382" }, { "name": "ICSD", "value": "646903" }, { "name": "ICSD", "value": "43293" }, { "name": "ICSD", "value": "42559" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2578" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel(IV) telluride", "Melonite", "Nickel telluride (1/2)" ], "chemicalFormula": "NiTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.550130484096682, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.03618538022963, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22112206999999984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 119.0, 43.0, 28.0, -6.0, -0.0, 0.0 ], [ 43.0, 119.0, 28.0, 6.0, 0.0, 0.0 ], [ 28.0, 28.0, 51.0, 0.0, 0.0, 0.0 ], [ -6.0, 6.0, 0.0, 14.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 14.0, -6.0 ], [ 0.0, 0.0, 0.0, 0.0, -6.0, 38.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.8, -3.2, -4.1, 5.7, -0.0, -0.0 ], [ -3.2, 10.8, -4.1, -5.7, -0.0, -0.0 ], [ -4.1, -4.1, 24.1, 0.0, -0.0, 0.0 ], [ 5.7, -5.7, -0.0, 76.7, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, 76.7, 11.4 ], [ -0.0, -0.0, 0.0, -0.0, 11.4, 28.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.88, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni1Te2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.72533266, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2578.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25780", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25780" }, { "name": "ICSD", "value": "74996" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25780" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium nickel oxide (4/2/1)" ], "chemicalFormula": "Zr4Ni2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.0079836798030035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 472.27106942393175, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.44167206303571455, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6792057508571414, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007500000000000284, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24933478214285715, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr16Ni8O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -194.98773304, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25780.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25781", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25781" }, { "name": "ICSD", "value": "280922" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25781" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver trinickel phosphate(V) bis(hydrogenphosphate(V))" ], "chemicalFormula": "Ni3AgP3(HO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.366487192432037, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 434.2006304486089, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.915734876025034, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.075, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857142738095238, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ni6Ag2P6H4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -254.7908975, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25781.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25782", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25782" }, { "name": "ICSD", "value": "409495" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25782" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium hexaaquanickel sulfate(VI)" ], "chemicalFormula": "Rb2NiH12(SO7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5181311945560414, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 698.7957639169897, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.699421841744032, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8413, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06451611935483871, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Rb4Ni2H24S4O28", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -326.59389339, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25782.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25783", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25783" }, { "name": "ICSD", "value": "69220" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25783" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel selenate(IV) dihydrate", "Ahlfeldite" ], "chemicalFormula": "NiH4SeO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.400875657198218, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 432.96126277620533, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.291388519938522, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006223800378788447, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8041, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1818181909090909, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ni4H16Se4O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -221.73218224, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25783.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25785", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25785" }, { "name": "ICSD", "value": "407045" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25785" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium nickel oxovanadium(IV) bis(phosphate(V))" ], "chemicalFormula": "CaVNiP2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.415714686956754, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 691.6022723518141, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6765289346386063, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9741999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07142887678571429, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ca4V4Ni4P8O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -397.55398863, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25785.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25786", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25786" }, { "name": "ICSD", "value": "84569" }, { "name": "ICSD", "value": "84570" }, { "name": "ICSD", "value": "39419" }, { "name": "ICSD", "value": "15980" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25786" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel sulfate heptahydrate", "Nickel sulfate(VI) heptahydrate", "Morenosite" ], "chemicalFormula": "NiH14SO11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.936897818160106, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 963.156387857967, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.472878932166389, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0133, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07407405462962963, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ni4H56S4O44", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -555.06886504, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25786.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25787", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25787" }, { "name": "ICSD", "value": "260212" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25787" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vanadium(III) oxide" ], "chemicalFormula": "V2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.5376206384138635, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 438.7913154647198, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5341533679999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia3", "name": "Space Group" }, { "scalars": 206, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "V16O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -321.29587101, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25787.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25788", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25788" }, { "name": "ICSD", "value": "94438" }, { "name": "ICSD", "value": "94439" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25788" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilead pentavanadium(IV) oxide" ], "chemicalFormula": "V5(PbO6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.307219884997422, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 538.847303868764, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3089086328947372, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005837991184225899, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8211000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26315789736842105, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V10Pb4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -278.09432798, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25788.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25789", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25789" }, { "name": "ICSD", "value": "170769" }, { "name": "ICSD", "value": "171382" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25789" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentabarium tris(vanadate) chloride" ], "chemicalFormula": "Ba5V3ClO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.50075939219211, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 787.2617135431002, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0564085992028573, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0709, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba10V6Cl2O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -296.11706201, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25789.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2579", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2579" }, { "name": "ICSD", "value": "104441" }, { "name": "ICSD", "value": "639606" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2579" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium platinum (1/2)" ], "chemicalFormula": "HoPt2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 16.277747700258693, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 113.25428828548114, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1125422183333324, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho2Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.05508475, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2579.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25790", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25790" }, { "name": "ICSD", "value": "93596" }, { "name": "ICSD", "value": "94269" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25790" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead tetravanado(III)divanadate(IV) - HT", "Lead tetravanadium(III) divanadium(IV) oxide" ], "chemicalFormula": "V6PbO11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.614233182336058, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 407.4820473199867, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3910082777083344, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.031953235300989036, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5555555861111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V12Pb2O22", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -275.35683863, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25790.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25791", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25791" }, { "name": "ICSD", "value": "80811" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25791" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium cadmium divanadate" ], "chemicalFormula": "BaV2CdO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.436914934231129, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 694.04417460429, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.509817120340909, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007496805000004159, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0724, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ba4V8Cd4O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -299.49322818, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25791.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25792", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25792" }, { "name": "ICSD", "value": "51213" }, { "name": "ICSD", "value": "51214" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25792" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vanadium(IV) oxide" ], "chemicalFormula": "VO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.89362836154757, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 565.9527144585543, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.407085326875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08053932729161062, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17720000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333339375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "V16O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -369.33573533, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25792.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25793", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25793" }, { "name": "ICSD", "value": "79735" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25793" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium divanadium(III) oxide diphosphate" ], "chemicalFormula": "CaV2P2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2836658278369533, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 703.7338248515276, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9135100428528906, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5166000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857142875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Ca4V8P8O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -425.95539249, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25793.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25794", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25794" }, { "name": "ICSD", "value": "75109" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25794" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium tecto-divanadodiphosphate(V)" ], "chemicalFormula": "V2CdP2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.01736523317064, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 694.8020898378119, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.566540615352891, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7336, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857142910714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "V8Cd4P8O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -402.18771255, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25794.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25795", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25795" }, { "name": "ICSD", "value": "80326" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25795" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium oxovanadium(IV) phosphate(V) dihydrogenphosphate(V) hydrate" ], "chemicalFormula": "BaVP2(H2O5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3867696139359214, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 812.4138142801817, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4039368401761365, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5182, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05555538888888889, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 5, "name": "Number of Elements" }, { "scalars": "Ba4V4P8H16O40", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -474.78040544, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25795.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25796", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25796" }, { "name": "ICSD", "value": "21020" }, { "name": "ICSD", "value": "2901" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25796" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chervetite", "Lead divanadate", "Dilead divanadate" ], "chemicalFormula": "V2Pb2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.957684646892204, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 700.4609760158402, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1623836048863634, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8712999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V8Pb8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -302.44270042, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25796.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25797", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25797" }, { "name": "ICSD", "value": "82685" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25797" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium divanadium(III) oxide bis(phosphate(V))" ], "chemicalFormula": "SrV2P2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.573665328599208, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 734.9899435368372, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.918252518745749, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4685999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28571424464285716, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Sr4V8P8O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -424.96199778, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25797.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25798", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25798" }, { "name": "ICSD", "value": "411643" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25798" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ammonium vanadium(III) hydroxooctaoxoborodiphosphate(V)" ], "chemicalFormula": "VBP2H5NO9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.457697767709123, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 774.9441560395288, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1237861901098496, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1097, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10526314736842106, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 6, "name": "Number of Elements" }, { "scalars": "V4B4P8H20N4O36", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -509.94750189, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25798.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25799", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25799" }, { "name": "ICSD", "value": "67881" }, { "name": "ICSD", "value": "67882" }, { "name": "ICSD", "value": "79787" }, { "name": "ICSD", "value": "79786" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25799" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilead magnesium tungstate - II", "Dilead magnesium tungstate" ], "chemicalFormula": "MgPb2WO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.801773658731602, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 542.2388747141555, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.152608250000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8636, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2499999999999994e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Mg4Pb8W4O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -258.10999751, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25799.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-258", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-258" }, { "name": "ICSD", "value": "653408" }, { "name": "ICSD", "value": "653409" }, { "name": "ICSD", "value": "653410" }, { "name": "ICSD", "value": "653411" }, { "name": "ICSD", "value": "653413" }, { "name": "ICSD", "value": "106214" }, { "name": "ICSD", "value": "106215" }, { "name": "ICSD", "value": "656648" }, { "name": "ICSD", "value": "653417" }, { "name": "ICSD", "value": "653418" }, { "name": "ICSD", "value": "653415" }, { "name": "ICSD", "value": "653420" }, { "name": "ICSD", "value": "653427" }, { "name": "ICSD", "value": "653428" }, { "name": "ICSD", "value": "167450" }, { "name": "ICSD", "value": "653405" }, { "name": "ICSD", "value": "653406" }, { "name": "ICSD", "value": "653407" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-258" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Vanadium zirconium (2/1)", "Zirconium vanadium (1/2)" ], "chemicalFormula": "ZrV2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.436715208527257, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 99.63519560186212, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.046693305000000386, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.046693304999999796, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 159.0, 131.0, 131.0, -0.0, 0.0, 0.0 ], [ 131.0, 159.0, 131.0, -0.0, 0.0, 0.0 ], [ 131.0, 131.0, 159.0, -0.0, 0.0, 0.0 ], [ -0.0, -0.0, -0.0, 10.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 10.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 24.6, -11.1, -11.1, -0.0, -0.0, -0.0 ], [ -11.1, 24.6, -11.1, 0.0, 0.0, -0.0 ], [ -11.1, -11.1, 24.6, 0.0, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, 98.6, -0.0, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, 98.6, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 0.0, 98.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 140.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 140.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 140.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr2V4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.12870599, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-258.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2580", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2580" }, { "name": "ICSD", "value": "42953" }, { "name": "ICSD", "value": "656210" }, { "name": "ICSD", "value": "614903" }, { "name": "ICSD", "value": "614885" }, { "name": "ICSD", "value": "614895" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2580" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium(III) boride", "Niobium boride (1/1)" ], "chemicalFormula": "NbB", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.441006597914466, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 46.29124944531509, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7624870133333328, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 474.0, 141.0, 167.0, 0.0, 0.0, 0.0 ], [ 141.0, 513.0, 122.0, 0.0, 0.0, 0.0 ], [ 167.0, 122.0, 528.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 188.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 237.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 208.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.5, -0.5, -0.7, 0.0, 0.0, 0.0 ], [ -0.5, 2.2, -0.3, 0.0, 0.0, 0.0 ], [ -0.7, -0.3, 2.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 4.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 264.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 264.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 196.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 264.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 199.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb2B2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.63904498, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2580.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25800", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25800" }, { "name": "ICSD", "value": "1883" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25800" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium ditungstate" ], "chemicalFormula": "Na2W2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.200027661664627, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 671.4357734250127, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2127458794318184, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021480719999999565, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0512, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8W8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -295.25912702, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25800.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25802", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25802" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25802" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2Bi(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.082659822319328, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 503.7002873294615, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.437539491758243, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06374383193911548, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16720000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02564102564102564, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3", "name": "Space Group" }, { "scalars": 143, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li6Bi3P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -252.19396616, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25802.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2582", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2582" }, { "name": "ICSD", "value": "30217" }, { "name": "ICSD", "value": "96029" }, { "name": "ICSD", "value": "1089" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2582" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium silicide (1/2)" ], "chemicalFormula": "TiSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.066792124392616, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.9608944734543, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5510308888888898, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 310.0, 31.0, 25.0, 0.0, 0.0, 0.0 ], [ 31.0, 389.0, 90.0, 0.0, 0.0, 0.0 ], [ 25.0, 90.0, 307.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 104.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 113.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 72.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.3, -0.2, -0.2, 0.0, 0.0, 0.0 ], [ -0.2, 2.8, -0.8, 0.0, 0.0, 0.0 ], [ -0.2, -0.8, 3.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 143.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 144.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.8039283, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2582.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2583", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2583" }, { "name": "ICSD", "value": "105952" }, { "name": "ICSD", "value": "650489" }, { "name": "ICSD", "value": "650474" }, { "name": "ICSD", "value": "650478" }, { "name": "ICSD", "value": "105951" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2583" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Rhodium titanium (1/1)" ], "chemicalFormula": "TiRh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.321025410230966, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.176142271754756, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7451582933333327, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 259.0, 142.0, 162.0, 0.0, 0.0, 0.0 ], [ 142.0, 259.0, 162.0, 0.0, 0.0, 0.0 ], [ 162.0, 162.0, 255.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 50.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 50.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 46.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.8, -1.7, -3.3, 0.0, 0.0, 0.0 ], [ -1.7, 6.8, -3.3, 0.0, 0.0, 0.0 ], [ -3.3, -3.3, 8.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 190.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 189.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 190.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2Rh2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.47541302, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2583.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25839", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25839" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25839" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3Ti2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7943897580535726, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 954.2811442645682, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.894589651380952, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05516355968809794, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11770000000000014, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.099999995, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li12Ti8P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -585.71614438, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25839.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2584", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2584" }, { "name": "ICSD", "value": "103650" }, { "name": "ICSD", "value": "103651" }, { "name": "ICSD", "value": "633830" }, { "name": "ICSD", "value": "633844" }, { "name": "ICSD", "value": "632213" }, { "name": "ICSD", "value": "164278" }, { "name": "ICSD", "value": "164279" }, { "name": "ICSD", "value": "633816" }, { "name": "ICSD", "value": "164277" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2584" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium iron (1/3)", "Iron terbium (3/1)", "Iron terbium hydride (3/1/3.5)" ], "chemicalFormula": "TbFe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.839512165497458, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 183.98078101670043, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0568687058333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0034000000000000696, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4623277166666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb3Fe9", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.71160191, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2584.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25840", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25840" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25840" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiTi2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.857419641455143, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 900.9621874511355, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.035603974173281, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001156785972218799, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5563, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.166666666666667e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Ti8P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -557.44161377, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25840.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2585", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2585" }, { "name": "ICSD", "value": "42120" }, { "name": "ICSD", "value": "57517" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2585" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium antimonide (5/3)" ], "chemicalFormula": "Sr5Sb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.483289546301705, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 595.1182695543016, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0022135575000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1185145125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr10Sb6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.6209621, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2585.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25871", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25871" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25871" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3Cu2P5O16", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9573672432106064, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 627.4948272901731, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.398536119441391, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03935389115382204, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2537999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0769230673076923, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li6Cu4P10O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -342.08768881, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25871.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2588", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2588" }, { "name": "ICSD", "value": "623744" }, { "name": "ICSD", "value": "623746" }, { "name": "ICSD", "value": "623752" }, { "name": "ICSD", "value": "623755" }, { "name": "ICSD", "value": "159890" }, { "name": "ICSD", "value": "159891" }, { "name": "ICSD", "value": "159892" }, { "name": "ICSD", "value": "159893" }, { "name": "ICSD", "value": "159894" }, { "name": "ICSD", "value": "625564" }, { "name": "ICSD", "value": "152862" }, { "name": "ICSD", "value": "602913" }, { "name": "ICSD", "value": "625572" }, { "name": "ICSD", "value": "602920" }, { "name": "ICSD", "value": "625580" }, { "name": "ICSD", "value": "625590" }, { "name": "ICSD", "value": "625600" }, { "name": "ICSD", "value": "625605" }, { "name": "ICSD", "value": "102729" }, { "name": "ICSD", "value": "656079" }, { "name": "ICSD", "value": "625625" }, { "name": "ICSD", "value": "603098" }, { "name": "ICSD", "value": "625615" }, { "name": "ICSD", "value": "656092" }, { "name": "ICSD", "value": "625636" }, { "name": "ICSD", "value": "604264" }, { "name": "ICSD", "value": "623743" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2588" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium cobalt (1/3)", "Cobalt yttrium hydride (3/1/4)", "Yttrium cobalt hydride (1/3/1.9) - beta2", "Yttrium cobalt (1/3) - alpha", "Cobalt yttrium hydride (3/1/3)", "Cobalt yttrium hydride (3/1/2)", "Yttrium cobalt hydride (1/3/4.5) - gamma", "Yttrium cobalt hydride (1/3/1.24) - beta1", "Copper yttrium hydride (3/1/4)", "Cobalt yttrium (3/1)", "Cobalt yttrium hydride (3/1/1)" ], "chemicalFormula": "YCo3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.541135908256127, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 175.52298024055858, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.157273837083333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8956810916666668, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 202.0, 134.0, 114.0, 1.0, 0.0, 0.0 ], [ 134.0, 202.0, 114.0, -1.0, 0.0, 0.0 ], [ 114.0, 114.0, 245.0, 0.0, 0.0, 0.0 ], [ 1.0, -1.0, 0.0, 38.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 38.0, 1.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 34.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.6, -5.3, -2.0, -0.5, 0.0, 0.0 ], [ -5.3, 9.6, -2.0, 0.5, 0.0, 0.0 ], [ -2.0, -2.0, 6.0, -0.0, 0.0, 0.0 ], [ -0.5, 0.5, -0.0, 26.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.1, -1.0 ], [ 0.0, 0.0, 0.0, 0.0, -1.0, 29.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 152.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 152.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y3Co9", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.28262619, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2588.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25881", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25881" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25881" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiBi(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3199322799740982, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1063.9855037749521, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.545390502632276, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03943070333333232, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.843100000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Bi4P16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -496.11252, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25881.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25885", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25885" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25885" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiCuPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.713584101081794, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 147.9702855394446, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.189645548299319, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.057505415000000504, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3915000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14285714285714285, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fdd2", "name": "Space Group" }, { "scalars": 43, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Cu2P2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.34663975, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25885.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25886", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25886" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25886" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "chemicalFormula": "CuPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7121197086487423, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 141.8188366296319, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.815208086349206, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07390691874999966, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05339999999999989, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fdd2", "name": "Space Group" }, { "scalars": 43, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 63.0, 14.0, 45.0, 0.0, 0.0, 0.0 ], [ 14.0, 171.0, 32.0, 0.0, 0.0, 0.0 ], [ 45.0, 32.0, 207.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 66.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 23.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 18.9, -0.7, -4.0, 0.0, 0.0, 0.0 ], [ -0.7, 6.1, -0.8, 0.0, 0.0, 0.0 ], [ -4.0, -0.8, 5.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 42.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 36.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cu2P2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.65638795, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25886.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2589", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2589" }, { "name": "ICSD", "value": "41732" }, { "name": "ICSD", "value": "35479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2589" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium peroxide" ], "chemicalFormula": "MgO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1823503955357615, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 117.51647641486015, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0228242749999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024245250416667474, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.734, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 241.0, 73.0, 73.0, 0.0, 0.0, 0.0 ], [ 73.0, 241.0, 73.0, 0.0, 0.0, 0.0 ], [ 73.0, 73.0, 241.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 85.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 85.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 85.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 4.8, -1.1, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, 4.8, -1.1, 0.0, 0.0, 0.0 ], [ -1.1, -1.1, 4.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 129.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 129.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 129.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg4O8", "name": "Full Formula" }, { "scalars": "peroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.40273479, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2589.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25896", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25896" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25896" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "SbP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7088155558355402, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 529.5781051160443, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2786764504940487, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12829714262502367, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11960000000000015, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -269.41648952, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25896.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-259", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-259" }, { "name": "ICSD", "value": "608584" }, { "name": "ICSD", "value": "608585" }, { "name": "ICSD", "value": "57999" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-259" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium molybdenum (1/3)" ], "chemicalFormula": "AlMo3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.470005756673851, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.43325902089177, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2281631725000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 435.0, 120.0, 120.0, 0.0, 0.0, 0.0 ], [ 120.0, 435.0, 120.0, 0.0, 0.0, 0.0 ], [ 120.0, 120.0, 435.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 102.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 102.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 102.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.6, -0.6, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, 2.6, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, -0.6, 2.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 225.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 121.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 225.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 119.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 225.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al2Mo6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.4951473, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-259.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25906", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25906" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25906" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Bi(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2385896504369778, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1076.473710194784, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3974071555812326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02612667378677358, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C222_1", "name": "Space Group" }, { "scalars": 20, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi4P16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -468.23266807, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25906.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25907", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25907" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25907" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiSn(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.670395608362087, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1098.2529179445642, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5199161695767196, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04262374886577458, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.034070534722222226, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Sn4P16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -494.78597126, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25907.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25908", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25908" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25908" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Sn(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.807287612963619, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1028.2760316460592, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.505241023228292, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004442116911765659, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4585000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn4P16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -476.07297431, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25908.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2591", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2591" }, { "name": "ICSD", "value": "20041" }, { "name": "ICSD", "value": "24082" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2591" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Titanium oxide (3/1)" ], "chemicalFormula": "Ti3O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.839896362233982, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 219.03169503806498, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5751317328125003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31c", "name": "Space Group" }, { "scalars": 163, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ti12O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -136.91272144, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2591.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2592", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2592" }, { "name": "ICSD", "value": "182115" }, { "name": "ICSD", "value": "105092" }, { "name": "ICSD", "value": "644422" }, { "name": "ICSD", "value": "168744" }, { "name": "ICSD", "value": "644425" }, { "name": "ICSD", "value": "71500" }, { "name": "ICSD", "value": "644400" }, { "name": "ICSD", "value": "26868" }, { "name": "ICSD", "value": "96023" }, { "name": "ICSD", "value": "644420" }, { "name": "ICSD", "value": "644411" }, { "name": "ICSD", "value": "85756" }, { "name": "ICSD", "value": "73598" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2592" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Molybdenum silicide - alpha", "Molybdenum silicide (1/2)" ], "chemicalFormula": "Si2Mo", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.180832229896059, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 40.86605596419475, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.49021199999999965, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 389.0, 120.0, 88.0, 0.0, 0.0, 0.0 ], [ 120.0, 389.0, 88.0, 0.0, 0.0, 0.0 ], [ 88.0, 88.0, 492.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 191.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 191.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 186.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.9, -0.8, -0.4, 0.0, 0.0, 0.0 ], [ -0.8, 2.9, -0.4, 0.0, 0.0, 0.0 ], [ -0.4, -0.4, 2.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 207.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 177.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 206.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 207.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 179.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Si2Mo1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.18367705, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2592.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25929", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25929" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25929" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3Bi2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.203010743401333, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 571.8417487440962, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5275400954642864, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03810975775002223, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7495, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li6Bi4P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -262.11419442, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25929.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2593", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2593" }, { "name": "ICSD", "value": "608811" }, { "name": "ICSD", "value": "107862" }, { "name": "ICSD", "value": "608790" }, { "name": "ICSD", "value": "58039" }, { "name": "ICSD", "value": "608781" }, { "name": "ICSD", "value": "608782" }, { "name": "ICSD", "value": "608813" }, { "name": "ICSD", "value": "608814" }, { "name": "ICSD", "value": "58038" }, { "name": "ICSD", "value": "105529" }, { "name": "ICSD", "value": "151385" }, { "name": "ICSD", "value": "604410" }, { "name": "ICSD", "value": "608797" }, { "name": "ICSD", "value": "608799" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2593" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminum nickel (1/3)", "Aluminium nickel(1/3)", "Aluminium nickel (1/3)", "Nickel aluminide (3/1) - alpha'" ], "chemicalFormula": "AlNi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.481258122406634, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 45.07155277817862, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4325169225000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19047035, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 239.0, 150.0, 150.0, 0.0, 0.0, 0.0 ], [ 150.0, 239.0, 150.0, 0.0, 0.0, 0.0 ], [ 150.0, 150.0, 239.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 129.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 129.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 129.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.1, -3.1, -3.1, 0.0, 0.0, 0.0 ], [ -3.1, 8.1, -3.1, 0.0, 0.0, 0.0 ], [ -3.1, -3.1, 8.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 180.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al1Ni3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.80947301, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2593.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25935", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25935" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25935" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3Ti2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.877965190758306, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 926.5690441286853, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.887190594255953, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06256261681309727, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0625, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09999999375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li12Ti8P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -585.12421981, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25935.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25940", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25940" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25940" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "BiP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.242968778162979, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 599.4479627083765, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3158670864940474, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.051570025437497335, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00282029, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -269.93745512, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25940.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25943", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25943" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25943" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2CuP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0996182369256857, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 538.6622935078685, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.423510682703373, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03923109812499437, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08333332708333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li8Cu4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -309.76671999, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25943.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25946", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25946" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25946" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Sb2P5O16", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7488954912903076, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 790.5881840478276, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.408295951325051, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005514205923931925, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0757000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.043478260869565216, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pc", "name": "Space Group" }, { "scalars": 7, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb4P10O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -316.7943598, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25946.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25950", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25950" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25950" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "SbP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3386379067233927, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 588.2960564034058, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3684299407440483, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.038543652375023996, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -273.00662913, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25950.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25959", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25959" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25959" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiBi(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.214476958582269, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 549.4455030974772, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5382491587433864, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04657204722222197, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1457, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Bi2P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -247.79917162, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25959.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2596", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2596" }, { "name": "ICSD", "value": "31717" }, { "name": "ICSD", "value": "644606" }, { "name": "ICSD", "value": "644607" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2596" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium nitride (1/1)", "Neptunium(III) nitride" ], "chemicalFormula": "NpN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.446509803192972, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 28.851701930776944, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2963166980649987, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.53914605, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.4869761, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2596.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25960", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25960" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25960" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Bi(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1704749663935523, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 549.8003696225323, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3621303674929974, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06140346187500967, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.058823526470588236, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi2P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -232.91692324, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25960.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2597", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2597" }, { "name": "ICSD", "value": "640614" }, { "name": "ICSD", "value": "169419" }, { "name": "ICSD", "value": "640620" }, { "name": "ICSD", "value": "44653" }, { "name": "ICSD", "value": "640622" }, { "name": "ICSD", "value": "169425" }, { "name": "ICSD", "value": "169428" }, { "name": "ICSD", "value": "169422" }, { "name": "ICSD", "value": "169431" }, { "name": "ICSD", "value": "59547" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2597" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium tellurium (1/1) - HP, HT", "Indium telluride - II", "Indium telluride (1/1)", "Indium(II) telluride - HP" ], "chemicalFormula": "InTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.488053116278981, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 62.04396248559765, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.29738641500000007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008429834013156334, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.00011065, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "In1Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.45875065, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2597.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25975", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25975" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25975" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiCu(PO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.990519401350319, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 253.68064149038332, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3281411193690476, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.043336139041675104, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2293000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Cu2P4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.997739, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25975.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-25976", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-25976" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-25976" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Cu(PO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4669733132450036, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.16929360617831, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.221205182632274, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022110988611111715, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11111113888888889, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu2P4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.59889874, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-25976.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2598", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2598" }, { "name": "ICSD", "value": "280152" }, { "name": "ICSD", "value": "52313" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2598" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tantalum antimonide (5/4)", "Thallium antimonide (5/4)" ], "chemicalFormula": "Ta5Sb4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.044596477316592, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 191.8788950296919, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16640213555555444, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 179.0, 68.0, 68.0, 0.0, 0.0, 0.0 ], [ 68.0, 156.0, 99.0, 10.0, -0.0, -0.0 ], [ 68.0, 99.0, 156.0, -10.0, -0.0, -0.0 ], [ 0.0, 10.0, -10.0, 81.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 0.0, 80.0, 0.0 ], [ 0.0, -0.0, -0.0, 0.0, 0.0, 80.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.0, -1.9, -1.9, -0.0, -0.0, -0.0 ], [ -1.9, 11.6, -6.7, -2.2, 0.0, 0.0 ], [ -1.9, -6.7, 11.6, 2.2, -0.0, -0.0 ], [ -0.0, -2.2, 2.2, 12.8, -0.0, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, 12.4, 0.0 ], [ -0.0, 0.0, -0.0, -0.0, 0.0, 12.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ta5Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.26211224, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2598.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2599", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2599" }, { "name": "ICSD", "value": "44771" }, { "name": "ICSD", "value": "644580" }, { "name": "ICSD", "value": "644581" }, { "name": "ICSD", "value": "644582" }, { "name": "ICSD", "value": "644583" }, { "name": "ICSD", "value": "644585" }, { "name": "ICSD", "value": "644587" }, { "name": "ICSD", "value": "76396" }, { "name": "ICSD", "value": "644589" }, { "name": "ICSD", "value": "169200" }, { "name": "ICSD", "value": "45155" }, { "name": "ICSD", "value": "644588" }, { "name": "ICSD", "value": "169215" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2599" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium nitride - unstable", "Neodymium nitride", "Neodymium nitride (1/1)" ], "chemicalFormula": "NdN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.627430634538397, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 34.45172275415333, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5471431036900007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.81351927, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2599.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26" }, { "name": "ICSD", "value": "641380" }, { "name": "ICSD", "value": "43573" }, { "name": "ICSD", "value": "641382" }, { "name": "ICSD", "value": "102655" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum - alpha", "Lanthanum" ], "chemicalFormula": "La", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.208916844656785, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 148.5978601715663, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 49.0, 17.0, 11.0, -0.0, -0.0, 0.0 ], [ 17.0, 49.0, 11.0, -0.0, -0.0, 0.0 ], [ 11.0, 11.0, 50.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 23.8, -7.4, -3.5, 0.0, 0.0, -0.0 ], [ -7.4, 23.8, -3.5, -0.0, 0.0, -0.0 ], [ -3.5, -3.5, 21.6, -0.0, -0.0, 0.0 ], [ -0.0, -0.0, 0.0, 69.7, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, -0.0, 69.7, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, -0.0, 62.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.70308905, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-260", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-260" }, { "name": "ICSD", "value": "613473" }, { "name": "ICSD", "value": "613479" }, { "name": "ICSD", "value": "30603" }, { "name": "ICSD", "value": "613487" }, { "name": "ICSD", "value": "613463" }, { "name": "ICSD", "value": "44249" }, { "name": "ICSD", "value": "654171" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-260" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium boride", "Chromium boride (1/1)", "Chromium boride (1/1) - zeta" ], "chemicalFormula": "CrB", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.2256880036676705, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 33.5042918963166, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5265319283333323, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr2B2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.74029142, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-260.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2600", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2600" }, { "name": "ICSD", "value": "108097" }, { "name": "ICSD", "value": "616162" }, { "name": "ICSD", "value": "616164" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2600" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium telluride (1/1) - HP", "Barium telluride" ], "chemicalFormula": "BaTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.680577927832994, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 77.44310531650197, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6219864199999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16707965999999974, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7819000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba1Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.31318587, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2600.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2602", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2602" }, { "name": "ICSD", "value": "26268" }, { "name": "ICSD", "value": "610998" }, { "name": "ICSD", "value": "45158" }, { "name": "ICSD", "value": "610999" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2602" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium arsenide" ], "chemicalFormula": "NdAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.58470190686407, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.26896934956243, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5080233699999992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.44087817, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2602.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2604", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2604" }, { "name": "ICSD", "value": "642881" }, { "name": "ICSD", "value": "41733" }, { "name": "ICSD", "value": "30390" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2604" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium pertelluride", "Magnesium ditelluride", "Magnesium telluride (1/2)" ], "chemicalFormula": "MgTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.1676356090365045, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 359.2582497902873, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.57922888, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0071706966666682526, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1161999999999992, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 64.0, 24.0, 24.0, 0.0, 0.0, 0.0 ], [ 24.0, 64.0, 24.0, 0.0, 0.0, 0.0 ], [ 24.0, 24.0, 64.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 23.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 23.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 19.6, -5.4, -5.4, 0.0, 0.0, 0.0 ], [ -5.4, 19.6, -5.4, 0.0, 0.0, 0.0 ], [ -5.4, -5.4, 19.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 43.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 43.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 43.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg4Te8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.46444774, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2604.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2605", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2605" }, { "name": "ICSD", "value": "60704" }, { "name": "ICSD", "value": "619461" }, { "name": "ICSD", "value": "180198" }, { "name": "ICSD", "value": "60199" }, { "name": "ICSD", "value": "28905" }, { "name": "ICSD", "value": "75786" }, { "name": "ICSD", "value": "163628" }, { "name": "ICSD", "value": "61550" }, { "name": "ICSD", "value": "26959" }, { "name": "ICSD", "value": "51409" }, { "name": "ICSD", "value": "90486" }, { "name": "ICSD", "value": "75785" }, { "name": "ICSD", "value": "52783" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2605" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium oxide (1/1)", "Calcium oxide", "Lime" ], "chemicalFormula": "CaO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.286686128754675, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 28.33209550306773, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.323272565625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6344000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 202.0, 57.0, 57.0, 0.0, 0.0, 0.0 ], [ 57.0, 202.0, 57.0, 0.0, 0.0, 0.0 ], [ 57.0, 57.0, 202.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 75.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 75.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 75.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 5.7, -1.2, -1.2, 0.0, 0.0, 0.0 ], [ -1.2, 5.7, -1.2, 0.0, 0.0, 0.0 ], [ -1.2, -1.2, 5.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.87848316, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2605.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2606", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2606" }, { "name": "ICSD", "value": "58672" }, { "name": "ICSD", "value": "616030" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2606" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Barium palladium (1/5)" ], "chemicalFormula": "BaPd5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.234611766002013, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 120.37426330804179, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3400004833333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.866666666666667e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 134.0, 70.0, 78.0, 0.0, 0.0, 0.0 ], [ 70.0, 134.0, 78.0, 0.0, 0.0, 0.0 ], [ 78.0, 78.0, 184.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 48.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 48.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 32.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.4, -4.1, -3.1, 0.0, 0.0, -0.0 ], [ -4.1, 11.4, -3.1, 0.0, 0.0, -0.0 ], [ -3.1, -3.1, 8.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.7, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 20.7, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 31.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba1Pd5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.83048755, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2606.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2607", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2607" }, { "name": "ICSD", "value": "638072" }, { "name": "ICSD", "value": "638073" }, { "name": "ICSD", "value": "56050" }, { "name": "ICSD", "value": "638076" }, { "name": "ICSD", "value": "638071" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2607" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Germanium uranium (3/1)", "Uranium germanide (1/3)" ], "chemicalFormula": "UGe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.178149536959507, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 74.3868920665022, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32026777000000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.055e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U1Ge3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.44364799, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2607.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26074", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26074" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26074" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Bi2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.383503469759232, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 532.5197586124165, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1812090940756304, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06946963224265801, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0048000000000000265, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi4P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -223.72056632, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26074.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-261", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-261" }, { "name": "ICSD", "value": "65049" }, { "name": "ICSD", "value": "420090" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-261" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium aluminium (3/5)", "Barium aluminide (3/5)" ], "chemicalFormula": "Ba3Al5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8431680218403823, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 472.5944611427335, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22776252375000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004103719821428875, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.125e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba6Al10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.68495528, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-261.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2610", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2610" }, { "name": "ICSD", "value": "637977" }, { "name": "ICSD", "value": "56034" }, { "name": "ICSD", "value": "637996" }, { "name": "ICSD", "value": "637993" }, { "name": "ICSD", "value": "637975" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2610" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium germanide (5/3)" ], "chemicalFormula": "Tb5Ge3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.196651934259016, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 410.25855463729766, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7922795522916664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb10Ge6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.6793337, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2610.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26100", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26100" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26100" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Bi2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.550972658176087, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1025.8476088179377, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1660648087815133, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08461391753677461, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi8P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -446.41132124, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26100.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2611", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2611" }, { "name": "ICSD", "value": "14096" }, { "name": "ICSD", "value": "100129" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2611" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium digermanide", "Barium germanium (1:2)" ], "chemicalFormula": "BaGe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.4044768662176805, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 173.66340330936498, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5041927966666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.022719029166665905, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.666666666666666e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba2Ge4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.3697374, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2611.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26113", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26113" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26113" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiTi(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3999088678773006, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1025.96376336832, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.772395340502646, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021263785095238852, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28690000000000015, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.055555544444444445, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Ti4P16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -528.51876386, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26113.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26114", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26114" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26114" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Ti(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.398457000531426, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1007.3627881135318, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.763203226120448, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0021960357352961424, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7702999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti4P16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -509.1686964, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26114.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2612", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2612" }, { "name": "ICSD", "value": "659811" }, { "name": "ICSD", "value": "56037" }, { "name": "ICSD", "value": "56042" }, { "name": "ICSD", "value": "601079" }, { "name": "ICSD", "value": "602124" }, { "name": "ICSD", "value": "600823" }, { "name": "ICSD", "value": "638007" }, { "name": "ICSD", "value": "638010" }, { "name": "ICSD", "value": "638011" }, { "name": "ICSD", "value": "601149" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2612" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Germanium(II) telluride - HT", "Germanium telluride (1/1)", "Germanium(II) telluride" ], "chemicalFormula": "GeTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.131197696988106, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.9274781039148, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07495558749999987, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01604764999999997, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3630999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 147.0, -2.0, -2.0, 0.0, 0.0, 0.0 ], [ -2.0, 147.0, -2.0, 0.0, 0.0, 0.0 ], [ -2.0, -2.0, 147.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 26.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 26.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.8, 0.1, 0.1, 0.0, 0.0, 0.0 ], [ 0.1, 6.8, 0.1, 0.0, 0.0, 0.0 ], [ 0.1, 0.1, 6.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 38.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 38.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 38.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.45, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ge4Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.66029004, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2612.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26129", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26129" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26129" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiBiP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.739595470179643, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 546.3635470158682, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.554028649767316, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00819621303028839, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9643999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Bi4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -297.31545457, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26129.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2613", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2613" }, { "name": "ICSD", "value": "628226" }, { "name": "ICSD", "value": "601957" }, { "name": "ICSD", "value": "108386" }, { "name": "ICSD", "value": "628208" }, { "name": "ICSD", "value": "628212" }, { "name": "ICSD", "value": "103031" }, { "name": "ICSD", "value": "158265" }, { "name": "ICSD", "value": "628218" }, { "name": "ICSD", "value": "628222" }, { "name": "ICSD", "value": "628223" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2613" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum copper (1/5)", "Copper lanthanum (5/1)" ], "chemicalFormula": "LaCu5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.961360880311267, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 95.24263276638229, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15162437458333322, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8333333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La1Cu5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.32958026, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2613.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2614", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2614" }, { "name": "ICSD", "value": "57896" }, { "name": "ICSD", "value": "608074" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2614" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium hafnium (3/1)", "Aluminium hafnium (3/1) - HT" ], "chemicalFormula": "HfAl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.204326221955265, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.43562629993633, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3856209937500008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009723173749999425, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 189.0, 91.0, 49.0, 0.0, 0.0, 0.0 ], [ 91.0, 189.0, 49.0, 0.0, 0.0, 0.0 ], [ 49.0, 49.0, 207.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 89.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 89.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 126.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.0, -3.2, -0.9, 0.0, 0.0, 0.0 ], [ -3.2, 7.0, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, -0.9, 5.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf1Al3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.74054882, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2614.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2615", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2615" }, { "name": "ICSD", "value": "642084" }, { "name": "ICSD", "value": "642094" }, { "name": "ICSD", "value": "104735" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2615" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum zinc (1/1)" ], "chemicalFormula": "LaZn", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.382409273898076, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 53.15737599999999, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.33116716375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08779999999999966, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.095e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La1Zn1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.86027411, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2615.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26150", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26150" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26150" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Sb(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.280023798486668, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 886.251234678468, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.374934308522409, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05301382992648218, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05875367647058823, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb4P16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -467.67117431, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26150.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26157", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26157" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26157" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiSb(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9543707890944346, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 999.5456070330854, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5254430749933854, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012488630138890677, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.462999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Sb4P16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -495.64296505, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26157.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2616", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2616" }, { "name": "ICSD", "value": "647172" }, { "name": "ICSD", "value": "647174" }, { "name": "ICSD", "value": "647175" }, { "name": "ICSD", "value": "647176" }, { "name": "ICSD", "value": "31725" }, { "name": "ICSD", "value": "600568" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2616" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium oxide (1/2)", "Neptunium(IV) oxide" ], "chemicalFormula": "NpO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.380596717692686, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 39.24952163605493, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.606622162083333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999955333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Np1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.22821284, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2616.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2617", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2617" }, { "name": "ICSD", "value": "43513" }, { "name": "ICSD", "value": "94236" }, { "name": "ICSD", "value": "44542" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2617" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palladium boride (5/2)" ], "chemicalFormula": "B2Pd5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.303809367746979, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 178.4732033750764, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2604227890476188, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007050444999999961, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "B4Pd10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.08739892, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2617.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26172", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26172" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26172" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Sn(PO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2619620292901974, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 362.07081487494105, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.416339165041209, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08584639413460327, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn2P6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -179.47332028, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26172.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26173", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26173" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26173" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiBi3(PO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.256376899195309, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 227.1488156987388, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.323306332418155, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012159805138891144, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3956999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li1Bi3P2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -103.87249281, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26173.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2618", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2618" }, { "name": "ICSD", "value": "605063" }, { "name": "ICSD", "value": "57380" }, { "name": "ICSD", "value": "150637" }, { "name": "ICSD", "value": "604335" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2618" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium silver (1/2)", "Silver disprosium (2/1)", "Silver dysprosium (2/1)" ], "chemicalFormula": "DyAg2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.622807868195922, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 65.26954212759064, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3250604966666663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1Ag2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.23782245, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2618.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2619", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2619" }, { "name": "ICSD", "value": "53971" }, { "name": "ICSD", "value": "633396" }, { "name": "ICSD", "value": "53535" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2619" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron(III) antimonide", "Iron antimonide (1/1)" ], "chemicalFormula": "FeSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.417662457714409, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.07171326855097, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.020856262499999723, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03834535499999969, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.636407575, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 130.0, 64.0, 66.0, 0.0, 0.0, 0.0 ], [ 64.0, 130.0, 66.0, 0.0, 0.0, 0.0 ], [ 66.0, 66.0, 208.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 86.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 86.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 33.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 10.9, -4.3, -2.0, 0.0, 0.0, -0.0 ], [ -4.3, 10.9, -2.0, 0.0, 0.0, -0.0 ], [ -2.0, -2.0, 6.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.6, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 11.6, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 30.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 94.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 59.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe2Sb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.08729241, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2619.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-262", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-262" }, { "name": "ICSD", "value": "410247" }, { "name": "ICSD", "value": "407159" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-262" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium boride (3/20)" ], "chemicalFormula": "Na3B20", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.146002286029046, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 220.6744832493439, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.059511892536231355, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.043478260869565e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Na3B20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.8778501, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-262.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2620", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2620" }, { "name": "ICSD", "value": "180225" }, { "name": "ICSD", "value": "164011" }, { "name": "ICSD", "value": "180209" }, { "name": "ICSD", "value": "630281" }, { "name": "ICSD", "value": "154699" }, { "name": "ICSD", "value": "164013" }, { "name": "ICSD", "value": "164015" }, { "name": "ICSD", "value": "164017" }, { "name": "ICSD", "value": "180210" }, { "name": "ICSD", "value": "180211" }, { "name": "ICSD", "value": "180212" }, { "name": "ICSD", "value": "180213" }, { "name": "ICSD", "value": "180214" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2620" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium silicide (1/1)", "Dysprosium silicide (1/1) - (CrB)-type", "Dysprosium silicide (1/1) - CrB-type" ], "chemicalFormula": "DySi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.308710101645089, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 86.60205046496822, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8310636149999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0019823062500003985, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.3733288, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2620.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26209", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26209" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26209" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiBiP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.978090077721249, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 325.4755601199265, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.551554377267317, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010670485530288154, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.150399999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Bi2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.60329329, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26209.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2621", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2621" }, { "name": "ICSD", "value": "58234" }, { "name": "ICSD", "value": "58251" }, { "name": "ICSD", "value": "167893" }, { "name": "ICSD", "value": "605102" }, { "name": "ICSD", "value": "605095" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2621" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver erbium (1/1)" ], "chemicalFormula": "ErAg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.690161022830837, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 47.14673190149801, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.33953982500000013, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Ag1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.08047069, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2621.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26210", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26210" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26210" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "BiP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9667365337597538, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 320.59590651642344, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3289970669940474, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03844004493749775, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -135.23132717, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26210.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2622", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2622" }, { "name": "ICSD", "value": "9818" }, { "name": "ICSD", "value": "611159" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2622" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Protactinium arsenide (3/4)" ], "chemicalFormula": "Pa3As4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.459803488658116, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 315.22067230888786, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0328488599999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10074395, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pa6As8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.71171276, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2622.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26223", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26223" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26223" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li4Cu(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7761956711155644, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 672.9080369923677, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.497906790079365, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.026674500000068768, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03980000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.066666685, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li16Cu4P8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -375.51641094, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26223.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26224", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26224" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26224" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3Cu(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.669126691283279, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 682.6282104572701, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3594094306207474, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05174247933035314, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14285715357142856, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li12Cu4P8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -350.13350933, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26224.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2623", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2623" }, { "name": "ICSD", "value": "15049" }, { "name": "ICSD", "value": "653773" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2623" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vanadium arsenide (4/3) - beta" ], "chemicalFormula": "V4As3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.799389668159257, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 209.3105725590545, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4671669949999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02083302750000282, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00020000000000042206, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013765992857142858, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "V8As6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -107.11077438, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2623.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2624", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2624" }, { "name": "ICSD", "value": "24804" }, { "name": "ICSD", "value": "44325" }, { "name": "ICSD", "value": "609287" }, { "name": "ICSD", "value": "609288" }, { "name": "ICSD", "value": "609290" }, { "name": "ICSD", "value": "52651" }, { "name": "ICSD", "value": "44978" }, { "name": "ICSD", "value": "58160" }, { "name": "ICSD", "value": "151218" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2624" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Aluminium antimonide", "Aluminium antimonide (1/1)", "Aluminum antimonide" ], "chemicalFormula": "AlSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.0784109673739515, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.56062422119245, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16353219500000016, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2272999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 78.0, 35.0, 35.0, 0.0, 0.0, 0.0 ], [ 35.0, 78.0, 35.0, 0.0, 0.0, 0.0 ], [ 35.0, 35.0, 78.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 37.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 37.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 37.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.7, -5.5, -5.5, 0.0, 0.0, 0.0 ], [ -5.5, 17.7, -5.5, 0.0, 0.0, 0.0 ], [ -5.5, -5.5, 17.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 27.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 27.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.09824333, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.09824333, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.09824333 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.056721, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Al1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.19939072, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2624.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26245", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26245" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26245" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3Bi2P5O18", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.873982281514875, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 755.8116860118457, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4524586288562937, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.046336129866074494, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18110000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li6Bi4P10O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -370.76985457, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26245.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26247", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26247" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26247" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li5Cu(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.896045217725225, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 330.489933348366, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5362716119494038, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03144061828124123, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7933, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li10Cu2P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -197.79940451, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26247.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26248", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26248" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26248" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li4Cu(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.789577322695066, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 334.8400426399099, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.472440084079365, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05214120600006922, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06666667999999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li8Cu2P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -186.99420429, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26248.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2625", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2625" }, { "name": "ICSD", "value": "168168" }, { "name": "ICSD", "value": "26477" }, { "name": "ICSD", "value": "619021" }, { "name": "ICSD", "value": "618993" }, { "name": "ICSD", "value": "619028" }, { "name": "ICSD", "value": "618999" }, { "name": "ICSD", "value": "77561" }, { "name": "ICSD", "value": "109210" }, { "name": "ICSD", "value": "43199" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2625" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(VI) carbide", "Uranium carbide (2/3)" ], "chemicalFormula": "U2C3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.03887228289873, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 260.86465907854796, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.12144949325000028, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.428730045, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U8C12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -203.4893792, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2625.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2626", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2626" }, { "name": "ICSD", "value": "63105" }, { "name": "ICSD", "value": "62932" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2626" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trizirconium pentarhodium" ], "chemicalFormula": "Zr3Rh5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.654897870555994, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 271.12372700579755, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8073929581249999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Zr6Rh10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.70437931, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2626.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26261", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26261" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26261" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2Cu(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.759518944499486, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 473.3551658719128, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.480995302756892, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015296548201776616, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8250000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05263157894736842, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Cu2P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -254.95003003, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26261.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26262", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26262" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26262" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiCu(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6979234761764346, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 475.6179920334415, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3591871209656095, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000315193530110669, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6715, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Cu2P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -241.78523372, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26262.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26267", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26267" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26267" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2Cu(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8973888811489728, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 901.6618764563267, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4739625540726813, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02232929688598695, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25249999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05263160394736842, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li8Cu4P16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -509.36557116, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26267.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2627", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2627" }, { "name": "ICSD", "value": "610371" }, { "name": "ICSD", "value": "610374" }, { "name": "ICSD", "value": "610373" }, { "name": "ICSD", "value": "43638" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2627" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium arsenide", "Dysprosium arsenide (1/1)" ], "chemicalFormula": "DyAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.973970883242742, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 49.441841870103055, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5337645374999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.32477031, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2627.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26271", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26271" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26271" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2Sn(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.02690543020262, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 984.1314967521965, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5782932155200498, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01985719993420787, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.059200000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5.6578947368421056e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li8Sn4P16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -516.93771375, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26271.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2628", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2628" }, { "name": "ICSD", "value": "622624" }, { "name": "ICSD", "value": "622625" }, { "name": "ICSD", "value": "658882" }, { "name": "ICSD", "value": "622635" }, { "name": "ICSD", "value": "102343" }, { "name": "ICSD", "value": "102344" }, { "name": "ICSD", "value": "622633" }, { "name": "ICSD", "value": "622634" }, { "name": "ICSD", "value": "622603" }, { "name": "ICSD", "value": "622643" }, { "name": "ICSD", "value": "163700" }, { "name": "ICSD", "value": "622615" }, { "name": "ICSD", "value": "622647" }, { "name": "ICSD", "value": "622621" }, { "name": "ICSD", "value": "622622" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2628" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium cobalt (1/2) - alpha", "Cobalt dysprosium (2/1)" ], "chemicalFormula": "DyCo2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.120227860614552, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.00569575060815, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20161827499999893, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6227652166666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy2Co4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.84833327, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2628.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26281", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26281" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26281" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3Sb5(PO4)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.834508921353313, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 519.4238416955156, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.43494385575188, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02166769486841691, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9629000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li3Sb5P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -252.9048798, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26281.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26285", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26285" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26285" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiBi2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.416489830158608, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1067.5237129707325, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3091941334325403, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06700812872684914, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27790000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Bi8P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -473.01631417, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26285.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26286", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26286" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26286" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Bi2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.600620745458758, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1014.7770654197265, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.175053589663866, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0756251366544225, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0040999999999999925, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi8P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -447.02255834, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26286.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2629", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2629" }, { "name": "ICSD", "value": "88754" }, { "name": "ICSD", "value": "88755" }, { "name": "ICSD", "value": "88756" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2629" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium oxide (7/12)" ], "chemicalFormula": "Ce7O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.5347307091924, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 298.0211586065959, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.9255704365789477, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21052632105263158, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce7O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.96681124, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2629.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26299", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26299" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26299" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiSnPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.323646497033127, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 440.9037113555581, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.469371711156463, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016610827738110068, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8438000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Sn4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -182.16862438, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26299.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2630", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2630" }, { "name": "ICSD", "value": "91048" }, { "name": "ICSD", "value": "91050" }, { "name": "ICSD", "value": "410316" }, { "name": "ICSD", "value": "410317" }, { "name": "ICSD", "value": "618813" }, { "name": "ICSD", "value": "618815" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2630" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Strontium carbide (1/2) - I", "Strontium carbide (2/1)", "Strontium carbide (1/2)" ], "chemicalFormula": "SrC2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1901533367191965, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.1115922426419, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029483617500000985, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02948361750000128, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6718, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 81.0, 25.0, 16.0, 0.0, 0.0, 0.0 ], [ 25.0, 81.0, 16.0, 0.0, 0.0, 0.0 ], [ 16.0, 16.0, 173.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, -3.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -3.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 35.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.8, -4.1, -0.9, 0.0, 0.0, 0.0 ], [ -4.1, 13.8, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, -0.9, 5.9, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, -0.0, -372.9, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, -372.9, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -21.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr1C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.04645308, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2630.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26301", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26301" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26301" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiBi2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.330075943511592, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1088.8279289542616, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3066579727380963, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06954428942129276, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24260000000000015, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pc", "name": "Space Group" }, { "scalars": 7, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Bi8P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -472.8337106, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26301.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26303", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26303" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26303" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li6Cu9(PO4)8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7290236982046676, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 611.5459671971867, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1295368509956707, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03072259327273219, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2721, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018181807272727273, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li6Cu9P8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -344.17203629, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26303.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26304", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26304" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26304" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Cu9(PO4)8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5982884888470914, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 614.5462230640526, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8807531413216716, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005819698673443341, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02040816326530612, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu9P8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -307.75127993, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26304.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2631", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2631" }, { "name": "ICSD", "value": "1985" }, { "name": "ICSD", "value": "420091" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2631" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium barium (5/4)", "Barium aluminide (4/5)" ], "chemicalFormula": "Ba4Al5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9013462688926457, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 582.4485755825903, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22003852611111085, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.777777777777778e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba8Al10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.85504417, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2631.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26311", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26311" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26311" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li5Cu(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.837717679443614, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 337.2829502783812, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5338007953869037, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03391143484374126, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9666000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pc", "name": "Space Group" }, { "scalars": 7, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li10Cu2P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -197.72033838, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26311.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26312", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26312" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26312" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li4Cu(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7848849662633635, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 335.4042271023587, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.478381088746032, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04620020133340219, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06666669, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pc", "name": "Space Group" }, { "scalars": 7, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li8Cu2P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -187.17243443, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26312.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2632", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2632" }, { "name": "ICSD", "value": "10365" }, { "name": "ICSD", "value": "18029" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2632" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium(III) fluoride" ], "chemicalFormula": "TlF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.023652033907391, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 216.37488089941846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1194690715175, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2591, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tl4F12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.42494003, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2632.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26327", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26327" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li6Bi3P8O29", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4525520027946084, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1327.795399136742, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4707857927393886, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05269774454258158, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06203558152173914, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li12Bi6P16O58", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -605.52524981, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26327.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2633", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2633" }, { "name": "ICSD", "value": "94241" }, { "name": "ICSD", "value": "281601" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2633" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Germanium oxide", "Germanium oxide - HP" ], "chemicalFormula": "GeO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.419359216681733, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 108.270495033336, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8690542350000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22491089416666732, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7843, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ge4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.78553899, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2633.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2634", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2634" }, { "name": "ICSD", "value": "644536" }, { "name": "ICSD", "value": "76385" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2634" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium nitride (1/1) - gamma", "Niobium nitride (1/1)" ], "chemicalFormula": "NbN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.976151185060946, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 22.258019737201128, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2515751011899994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6m2", "name": "Space Group" }, { "scalars": 187, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 562.0, 200.0, 137.0, 0.0, 0.0, 0.0 ], [ 200.0, 562.0, 137.0, 0.0, 0.0, 0.0 ], [ 137.0, 137.0, 753.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 210.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 210.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 181.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.1, -0.7, -0.3, 0.0, 0.0, -0.0 ], [ -0.7, 2.1, -0.3, 0.0, 0.0, -0.0 ], [ -0.3, -0.3, 1.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 4.8, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 5.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 313.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 211.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 312.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 207.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 314.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 214.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb1N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.57164426, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2634.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26341", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26341" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26341" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiSbP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1022156968325856, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 323.99596181197154, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.51484654181277, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016046324166668846, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9593, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Sb2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.27905083, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26341.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26342", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26342" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26342" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "SbP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.331913568595065, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 294.7416662900532, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.371580569994048, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03539302312502457, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -136.56632715, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26342.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2636", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2636" }, { "name": "ICSD", "value": "104065" }, { "name": "ICSD", "value": "635908" }, { "name": "ICSD", "value": "635909" }, { "name": "ICSD", "value": "635905" }, { "name": "ICSD", "value": "635912" }, { "name": "ICSD", "value": "635913" }, { "name": "ICSD", "value": "601196" }, { "name": "ICSD", "value": "161746" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2636" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium gadolinium (1/1)", "Gadolinium magnesium (1/1)" ], "chemicalFormula": "GdMg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.379274722533888, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 56.04457094173922, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11156385999999952, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8066465, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd1Mg1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.916388, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2636.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2637", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2637" }, { "name": "ICSD", "value": "652176" }, { "name": "ICSD", "value": "652182" }, { "name": "ICSD", "value": "44974" }, { "name": "ICSD", "value": "106047" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2637" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium(II) selenide", "Yttrium selenide (1/1)" ], "chemicalFormula": "YSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.766920728931259, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 48.33563534753253, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7603815392968754, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Y1Se1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.47849751, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2637.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26377", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26377" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26377" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li5Bi2P5O18", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.125223726969513, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 720.9558751760758, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5983916505992064, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02263077202781716, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li10Bi4P10O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -396.97109271, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26377.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26389", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26389" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26389" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiNb2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2052865161622104, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 989.8472983225732, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.795878131626985, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04709561932788198, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1111111111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Nb8P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -557.92442004, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26389.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2639", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2639" }, { "name": "ICSD", "value": "421115" }, { "name": "ICSD", "value": "165988" }, { "name": "ICSD", "value": "421118" }, { "name": "ICSD", "value": "421109" }, { "name": "ICSD", "value": "421110" }, { "name": "ICSD", "value": "421111" }, { "name": "ICSD", "value": "421112" }, { "name": "ICSD", "value": "412313" }, { "name": "ICSD", "value": "421113" }, { "name": "ICSD", "value": "421116" }, { "name": "ICSD", "value": "421117" }, { "name": "ICSD", "value": "249566" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2639" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium nitride", "Trisodium azide", "Trisodium nitride - I" ], "chemicalFormula": "Na3N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.2889321556010236, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 106.8984817616507, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13456792815500007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2646077600000005, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Na3N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.35274518, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2639.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26390", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26390" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26390" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Nb2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.178785055377069, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 983.5962297864173, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.862968468487396, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004102712647057416, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.058823529411764705, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb8P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -543.6676281, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26390.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2640", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2640" }, { "name": "ICSD", "value": "611464" }, { "name": "ICSD", "value": "43601" }, { "name": "ICSD", "value": "611462" }, { "name": "ICSD", "value": "44070" }, { "name": "ICSD", "value": "611463" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2640" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Terbium arsenide (1/1)", "Terbium arsenide" ], "chemicalFormula": "TbAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.743424311146068, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 50.14731808938786, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5389420408333336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 183.0, 24.0, 24.0, 0.0, 0.0, 0.0 ], [ 24.0, 183.0, 24.0, 0.0, 0.0, 0.0 ], [ 24.0, 24.0, 183.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 38.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 38.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 38.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.6, -0.6, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, 5.6, -0.6, 0.0, 0.0, 0.0 ], [ -0.6, -0.6, 5.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 26.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 26.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.69, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Tb1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.362593, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2640.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26407", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26407" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26407" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2SnP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.256753799127383, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 625.1793872778851, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.562362479786706, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.025703707708324863, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.118600000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li8Sn4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -316.07461857, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26407.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26409", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26409" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26409" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiTi(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.740749029505944, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 449.18734027103665, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7542592427248684, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03939988287301688, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16710000000000047, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05555555555555555, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Ti2P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -263.60648241, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26409.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2642", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2642" }, { "name": "ICSD", "value": "57360" }, { "name": "ICSD", "value": "604904" }, { "name": "ICSD", "value": "604907" }, { "name": "ICSD", "value": "604896" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2642" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver cadmium (1/1)" ], "chemicalFormula": "CdAg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.313251565414834, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 39.2754541759713, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.04595822999999988, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011916629736841822, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cd1Ag1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -3.83800371, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2642.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2643", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2643" }, { "name": "ICSD", "value": "629406" }, { "name": "ICSD", "value": "629390" }, { "name": "ICSD", "value": "103134" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2643" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper titanium (4/3)" ], "chemicalFormula": "Ti3Cu4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.748303939129401, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 97.88199829884975, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1260724057142864, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05519148571428571, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 170.0, 120.0, 102.0, 0.0, 0.0, 0.0 ], [ 120.0, 170.0, 102.0, 0.0, 0.0, 0.0 ], [ 102.0, 102.0, 207.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 81.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 81.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 108.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.7, -7.4, -2.6, 0.0, 0.0, 0.0 ], [ -7.4, 12.7, -2.6, 0.0, 0.0, 0.0 ], [ -2.6, -2.6, 7.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti3Cu4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.97217175, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2643.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2644", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2644" }, { "name": "ICSD", "value": "624900" }, { "name": "ICSD", "value": "624901" }, { "name": "ICSD", "value": "624909" }, { "name": "ICSD", "value": "169166" }, { "name": "ICSD", "value": "169167" }, { "name": "ICSD", "value": "169168" }, { "name": "ICSD", "value": "169169" }, { "name": "ICSD", "value": "657491" }, { "name": "ICSD", "value": "76118" }, { "name": "ICSD", "value": "164409" }, { "name": "ICSD", "value": "624893" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2644" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cobalt antimonide (1/1)", "Cobalt antimony (1/1)" ], "chemicalFormula": "CoSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.86802970107646, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 67.66961617661717, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16051976999999962, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 210.0, 108.0, 91.0, 0.0, 0.0, 0.0 ], [ 108.0, 210.0, 91.0, 0.0, 0.0, 0.0 ], [ 91.0, 91.0, 231.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 92.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 92.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 51.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.9, -2.9, -1.6, 0.0, 0.0, -0.0 ], [ -2.9, 6.9, -1.6, 0.0, 0.0, -0.0 ], [ -1.6, -1.6, 5.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 10.8, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 19.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 137.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 137.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 66.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 137.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co2Sb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.11087937, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2644.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26446", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26446" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26446" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Sn4(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.557818011284163, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 709.1994172779048, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.260047327593984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08873910506580351, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05263157894736842, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3c", "name": "Space Group" }, { "scalars": 161, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn8P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -251.98712053, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26446.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2645", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2645" }, { "name": "ICSD", "value": "647114" }, { "name": "ICSD", "value": "105467" }, { "name": "ICSD", "value": "105468" }, { "name": "ICSD", "value": "647109" }, { "name": "ICSD", "value": "647119" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2645" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel ytterbium (5/1)" ], "chemicalFormula": "YbNi5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.806316789133213, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 78.9953095618298, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.25567126666666634, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30068116666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb1Ni5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.94835235, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2645.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2646", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2646" }, { "name": "ICSD", "value": "181284" }, { "name": "ICSD", "value": "165386" }, { "name": "ICSD", "value": "52335" }, { "name": "ICSD", "value": "642808" }, { "name": "ICSD", "value": "642809" }, { "name": "ICSD", "value": "245692" }, { "name": "ICSD", "value": "2142" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2646" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium antimonide (3/2) - alpha", "Magnesium antimonide (3/2)", "Magnesium antimonide", "Trimagnesium diantimonide - hexagonal" ], "chemicalFormula": "Mg3Sb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.936735325323512, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.47420896868513, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37083880099999966, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21720000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 74.0, 37.0, 21.0, 6.0, 0.0, 0.0 ], [ 37.0, 74.0, 21.0, -6.0, -0.0, 0.0 ], [ 21.0, 21.0, 77.0, -0.0, -0.0, 0.0 ], [ 6.0, -6.0, -0.0, 15.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, 15.0, 6.0 ], [ 0.0, 0.0, 0.0, -0.0, 6.0, 18.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 20.7, -10.7, -2.7, -12.5, 0.0, -0.0 ], [ -10.7, 20.7, -2.7, 12.5, 0.0, -0.0 ], [ -2.7, -2.7, 14.4, -0.0, -0.0, 0.0 ], [ -12.5, 12.5, 0.0, 77.6, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 77.6, -25.0 ], [ -0.0, -0.0, 0.0, 0.0, -25.0, 62.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.06, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg3Sb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.88363827, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2646.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26467", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26467" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26467" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiCuPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.245422542921921, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 338.63085163455395, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.20010918079932, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04704178250000002, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1428571607142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Cu4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -174.98626121, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26467.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2647", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2647" }, { "name": "ICSD", "value": "606022" }, { "name": "ICSD", "value": "151405" }, { "name": "ICSD", "value": "606029" }, { "name": "ICSD", "value": "606031" }, { "name": "ICSD", "value": "606033" }, { "name": "ICSD", "value": "606036" }, { "name": "ICSD", "value": "57501" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2647" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gold aluminide (1/2)", "Aluminium gold (2/1)" ], "chemicalFormula": "Al2Au", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.472355196322697, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.76266558539883, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4165564033333335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 132.0, 91.0, 91.0, 0.0, 0.0, 0.0 ], [ 91.0, 132.0, 91.0, 0.0, 0.0, 0.0 ], [ 91.0, 91.0, 132.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 46.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 46.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 46.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.4, -7.1, -7.1, 0.0, 0.0, 0.0 ], [ -7.1, 17.4, -7.1, 0.0, 0.0, 0.0 ], [ -7.1, -7.1, 17.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 21.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 21.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.84, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al2Au1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.01988719, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2647.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26477", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26477" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26477" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "chemicalFormula": "LiCuPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.251147056840105, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.50865036321854, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2044464175850336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.042704545714285835, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15979999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14285714285714285, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 0.4, 0.8 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.04468, 0.2786, 0.0 ], [ 0.0, 0.0, 0.0, -0.2786, 0.04468, 0.0 ], [ 0.04648, -0.04648, 0.0, 0.0, 0.0, 0.61495 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.183785, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Li1Cu1P1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.77692596, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26477.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2648", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2648" }, { "name": "ICSD", "value": "68704" }, { "name": "ICSD", "value": "153541" }, { "name": "ICSD", "value": "72647" }, { "name": "ICSD", "value": "72725" }, { "name": "ICSD", "value": "79514" }, { "name": "ICSD", "value": "80571" }, { "name": "ICSD", "value": "280986" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2648" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cerium niobium sulfide (1.16/1/3.16) - (Nb S2)-part", "Niobium sulfide (1/2)", "Lanthanum niobium sulfide (1.14/1/3.14) - (Nb S2)-part", "Neodymium niobium sulfide (1.18/1/3.18) - (Nb S2)-part", "Niobium disulfide", "Praseodymium strontium niobium sulfide (0.633/0.517/1/3.15) - (Nb S2)-part" ], "chemicalFormula": "NbS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3263121784080543, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 112.09373506413621, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4504611360416675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003530488333332471, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024522866666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fmm2", "name": "Space Group" }, { "scalars": 42, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 86.0, -1.0, 30.0, 0.0, 0.0, 0.0 ], [ -1.0, -1.0, -0.0, 0.0, 0.0, 0.0 ], [ 30.0, -0.0, 93.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 28.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.7, -22.3, -4.1, 0.0, 0.0, 0.0 ], [ -22.3, -1507.4, 4.7, -0.0, -0.0, -0.0 ], [ -4.1, 4.7, 12.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 3597.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 36.1, 0.0 ], [ -0.0, -0.0, -0.0, -0.0, -0.0, -18202.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -303.96, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb1S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.39624235, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2648.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2649", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2649" }, { "name": "ICSD", "value": "651785" }, { "name": "ICSD", "value": "52407" }, { "name": "ICSD", "value": "651788" }, { "name": "ICSD", "value": "153607" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2649" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium antimonide (5/3)", "Zirconium antimonde (5/3)" ], "chemicalFormula": "Zr5Sb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.491957988806516, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 364.1148740415409, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6695464974999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008346519687500553, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0543035, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 126.0, 145.0, 48.0, -0.0, -0.0, 0.0 ], [ 145.0, 126.0, 48.0, -0.0, 0.0, 0.0 ], [ 48.0, 48.0, 210.0, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, -6.0, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, -0.0, -6.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, -9.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -25.6, 29.6, -0.9, 0.0, 0.0, 0.0 ], [ 29.6, -25.6, -0.9, -0.0, -0.0, 0.0 ], [ -0.9, -0.9, 5.2, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, -155.1, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, 0.0, -155.1, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, -110.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -10.43, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr10Sb6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.94801774, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2649.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-265", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-265" }, { "name": "ICSD", "value": "641074" }, { "name": "ICSD", "value": "104566" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-265" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iridium tantalum (3/1)" ], "chemicalFormula": "TaIr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 20.760332356453244, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.597412659193715, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6836757050000006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 542.0, 216.0, 216.0, 0.0, 0.0, 0.0 ], [ 216.0, 542.0, 216.0, 0.0, 0.0, 0.0 ], [ 216.0, 216.0, 542.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 254.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 254.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 254.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.4, -0.7, -0.7, 0.0, 0.0, 0.0 ], [ -0.7, 2.4, -0.7, 0.0, 0.0, 0.0 ], [ -0.7, -0.7, 2.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 3.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 3.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 3.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 325.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 213.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 325.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 208.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 325.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 217.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ta1Ir3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.18780573, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-265.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2650", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2650" }, { "name": "ICSD", "value": "174008" }, { "name": "ICSD", "value": "23842" }, { "name": "ICSD", "value": "648043" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2650" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Phosphorus sulfide (4/7)", "Tetraphosphorus heptasulfide" ], "chemicalFormula": "P4S7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6967917929789857, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1363.6294452383227, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6043473134834959, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7617, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.931818181818182e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "P16S28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -210.07790371, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2650.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2651", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2651" }, { "name": "ICSD", "value": "155556" }, { "name": "ICSD", "value": "77741" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2651" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium fluoride", "Praseodymium trifluoride", "Fluocerite-(Pr)" ], "chemicalFormula": "PrF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.078066263648629, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 324.40455897141845, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.4341175358925, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 7.5968, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3c1", "name": "Space Group" }, { "scalars": 165, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr6F18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -160.65919479, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2651.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26513", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26513" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26513" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiCuPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.240235356861794, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 508.7594319173273, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.199298711394558, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04785225190476172, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0939000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1428571380952381, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3", "name": "Space Group" }, { "scalars": 146, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li6Cu6P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -262.4453521, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26513.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2652", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2652" }, { "name": "ICSD", "value": "23811" }, { "name": "ICSD", "value": "16394" }, { "name": "ICSD", "value": "77081" }, { "name": "ICSD", "value": "153500" }, { "name": "ICSD", "value": "86813" }, { "name": "ICSD", "value": "86814" }, { "name": "ICSD", "value": "86815" }, { "name": "ICSD", "value": "80033" }, { "name": "ICSD", "value": "155173" }, { "name": "ICSD", "value": "66730" }, { "name": "ICSD", "value": "41267" }, { "name": "ICSD", "value": "181825" }, { "name": "ICSD", "value": "66242" }, { "name": "ICSD", "value": "66243" }, { "name": "ICSD", "value": "81861" }, { "name": "ICSD", "value": "86817" }, { "name": "ICSD", "value": "26190" }, { "name": "ICSD", "value": "41936" }, { "name": "ICSD", "value": "151761" }, { "name": "ICSD", "value": "151760" }, { "name": "ICSD", "value": "647653" }, { "name": "ICSD", "value": "85355" }, { "name": "ICSD", "value": "181871" }, { "name": "ICSD", "value": "33648" }, { "name": "ICSD", "value": "82420" }, { "name": "ICSD", "value": "78581" }, { "name": "ICSD", "value": "160890" }, { "name": "ICSD", "value": "27772" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2652" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttria", "Yttrium oxide - C", "Diyttrium trioxide - C-type", "Yttrium oxide", "Diyttrium trioxide" ], "chemicalFormula": "Y2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.892006167043459, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 613.1899509419189, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.9860092287500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0531, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ia3", "name": "Space Group" }, { "scalars": 206, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 207.0, 103.0, 103.0, 0.0, 0.0, 0.0 ], [ 103.0, 207.0, 103.0, 0.0, 0.0, 0.0 ], [ 103.0, 103.0, 207.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 69.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 69.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 69.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 7.3, -2.4, -2.4, 0.0, 0.0, 0.0 ], [ -2.4, 7.3, -2.4, 0.0, 0.0, 0.0 ], [ -2.4, -2.4, 7.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 14.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 61.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y16O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -364.52983952, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2652.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2653", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2653" }, { "name": "ICSD", "value": "162873" }, { "name": "ICSD", "value": "614869" }, { "name": "ICSD", "value": "41486" }, { "name": "ICSD", "value": "614873" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2653" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Boron nitride, HT", "Boron nitride", "Boron nitride - HP" ], "chemicalFormula": "BN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4499308833093445, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 23.890772408849134, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3785637995233326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09298564750000082, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.211899999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 929.0, 130.0, 57.0, 0.0, 0.0, 0.0 ], [ 130.0, 929.0, 57.0, 0.0, 0.0, 0.0 ], [ 57.0, 57.0, 1013.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 329.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 329.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 400.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1.1, -0.2, -0.1, 0.0, 0.0, -0.0 ], [ -0.2, 1.1, -0.1, 0.0, 0.0, -0.0 ], [ -0.1, -0.1, 1.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 3.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 3.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 2.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 373.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 383.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 373.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 380.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 373.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 387.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 0.393595, 0.0 ], [ 0.0, 0.0, 0.0, 0.393595, 0.0, 0.0 ], [ 0.40327, 0.40327, -1.09478, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.09478, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "B2N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.77625276, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2653.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26531", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26531" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26531" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiCu2P3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5609271780157443, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 360.88504886262996, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2248067779241074, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029837377578138202, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03180000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1250000125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Cu4P6O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -208.50262442, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26531.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26532", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26532" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26532" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Cu2P3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.547902834079179, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 355.7126100553722, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0646592681190468, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03697643666665407, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20000001666666664, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu4P6O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -195.43087441, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26532.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26533", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26533" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26533" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiNb2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.181651043660661, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 498.60027935724275, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7900770319047634, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05289671905010351, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1111111111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cc", "name": "Space Group" }, { "scalars": 9, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Nb4P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -278.75337043, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26533.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2654", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2654" }, { "name": "ICSD", "value": "73220" }, { "name": "ICSD", "value": "73221" }, { "name": "ICSD", "value": "300213" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2654" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium sulfide - HT", "Aluminium sulfide - alpha" ], "chemicalFormula": "Al2S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.287792246054694, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 653.9317508129059, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4580731097708342, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.817, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.333333333333333e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_1", "name": "Space Group" }, { "scalars": 169, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 52.0, 19.0, 22.0, 0.0, 0.0, 0.0 ], [ 19.0, 52.0, 22.0, 0.0, 0.0, 0.0 ], [ 22.0, 22.0, 69.0, -0.0, -0.0, 0.0 ], [ 0.0, -0.0, -0.0, 29.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 29.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 17.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 23.7, -6.3, -5.5, -0.0, -0.0, -0.0 ], [ -6.3, 23.7, -5.5, -0.0, -0.0, -0.0 ], [ -5.5, -5.5, 18.0, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 34.5, -0.0, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, 34.5, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, -0.0, 60.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al12S18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.07768794, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2654.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26541", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26541" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26541" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiSb(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7207543107443968, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1085.3711899396992, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.504935949021163, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03299575611111294, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2104, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C222_1", "name": "Space Group" }, { "scalars": 20, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Sb4P16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -494.16645198, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26541.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26542", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26542" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26542" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Sb(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.890759684551811, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1005.5921136295574, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.392187206169468, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03576093227942412, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C222_1", "name": "Space Group" }, { "scalars": 20, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb4P16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -468.84437135, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26542.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26549", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26549" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26549" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiNb(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.570259693238845, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1074.3576281272801, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6201606058267206, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06265276949471055, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06579999999999986, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11111110972222221, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Nb4P16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -526.42939643, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26549.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26550", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26550" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26550" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Nb(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5517049034920576, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1064.1022405767553, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6263448124929973, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02168836083473291, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1694, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.058823530882352947, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb4P16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -508.73385774, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26550.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2656", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2656" }, { "name": "ICSD", "value": "645833" }, { "name": "ICSD", "value": "645823" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2656" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium sulfide (3/4)" ], "chemicalFormula": "Nd3S4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.890585799438336, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 316.28062771785034, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3983320323214294, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03491868642857021, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9285714285714284e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43d", "name": "Space Group" }, { "scalars": 220, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd6S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.89256199, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2656.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2657", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2657" }, { "name": "ICSD", "value": "202240" }, { "name": "ICSD", "value": "202241" }, { "name": "ICSD", "value": "167953" }, { "name": "ICSD", "value": "167954" }, { "name": "ICSD", "value": "167955" }, { "name": "ICSD", "value": "167956" }, { "name": "ICSD", "value": "167957" }, { "name": "ICSD", "value": "167958" }, { "name": "ICSD", "value": "167959" }, { "name": "ICSD", "value": "167960" }, { "name": "ICSD", "value": "167961" }, { "name": "ICSD", "value": "167962" }, { "name": "ICSD", "value": "167963" }, { "name": "ICSD", "value": "167964" }, { "name": "ICSD", "value": "31322" }, { "name": "ICSD", "value": "165920" }, { "name": "ICSD", "value": "165921" }, { "name": "ICSD", "value": "165922" }, { "name": "ICSD", "value": "165923" }, { "name": "ICSD", "value": "165924" }, { "name": "ICSD", "value": "165925" }, { "name": "ICSD", "value": "33837" }, { "name": "ICSD", "value": "33838" }, { "name": "ICSD", "value": "88623" }, { "name": "ICSD", "value": "88624" }, { "name": "ICSD", "value": "88625" }, { "name": "ICSD", "value": "33842" }, { "name": "ICSD", "value": "33843" }, { "name": "ICSD", "value": "33844" }, { "name": "ICSD", "value": "33845" }, { "name": "ICSD", "value": "33846" }, { "name": "ICSD", "value": "36412" }, { "name": "ICSD", "value": "36413" }, { "name": "ICSD", "value": "36414" }, { "name": "ICSD", "value": "36415" }, { "name": "ICSD", "value": "34372" }, { "name": "ICSD", "value": "31321" }, { "name": "ICSD", "value": "66650" }, { "name": "ICSD", "value": "31323" }, { "name": "ICSD", "value": "31324" }, { "name": "ICSD", "value": "31325" }, { "name": "ICSD", "value": "31326" }, { "name": "ICSD", "value": "31327" }, { "name": "ICSD", "value": "31328" }, { "name": "ICSD", "value": "31329" }, { "name": "ICSD", "value": "31330" }, { "name": "ICSD", "value": "161909" }, { "name": "ICSD", "value": "23697" }, { "name": "ICSD", "value": "169622" }, { "name": "ICSD", "value": "169623" }, { "name": "ICSD", "value": "169624" }, { "name": "ICSD", "value": "169625" }, { "name": "ICSD", "value": "169626" }, { "name": "ICSD", "value": "169627" }, { "name": "ICSD", "value": "169628" }, { "name": "ICSD", "value": "169629" }, { "name": "ICSD", "value": "169630" }, { "name": "ICSD", "value": "169631" }, { "name": "ICSD", "value": "169632" }, { "name": "ICSD", "value": "169633" }, { "name": "ICSD", "value": "169634" }, { "name": "ICSD", "value": "169635" }, { "name": "ICSD", "value": "169636" }, { "name": "ICSD", "value": "169637" }, { "name": "ICSD", "value": "169638" }, { "name": "ICSD", "value": "169639" }, { "name": "ICSD", "value": "169640" }, { "name": "ICSD", "value": "169641" }, { "name": "ICSD", "value": "159915" }, { "name": "ICSD", "value": "167965" }, { "name": "ICSD", "value": "200391" }, { "name": "ICSD", "value": "168140" }, { "name": "ICSD", "value": "168138" }, { "name": "ICSD", "value": "24780" }, { "name": "ICSD", "value": "69331" }, { "name": "ICSD", "value": "62677" }, { "name": "ICSD", "value": "62678" }, { "name": "ICSD", "value": "62679" }, { "name": "ICSD", "value": "51930" }, { "name": "ICSD", "value": "51931" }, { "name": "ICSD", "value": "51932" }, { "name": "ICSD", "value": "51933" }, { "name": "ICSD", "value": "51934" }, { "name": "ICSD", "value": "51935" }, { "name": "ICSD", "value": "82656" }, { "name": "ICSD", "value": "51937" }, { "name": "ICSD", "value": "51938" }, { "name": "ICSD", "value": "51939" }, { "name": "ICSD", "value": "51940" }, { "name": "ICSD", "value": "51941" }, { "name": "ICSD", "value": "24294" }, { "name": "ICSD", "value": "53997" }, { "name": "ICSD", "value": "16636" }, { "name": "ICSD", "value": "39166" }, { "name": "ICSD", "value": "24277" }, { "name": "ICSD", "value": "39168" }, { "name": "ICSD", "value": "39169" }, { "name": "ICSD", "value": "39170" }, { "name": "ICSD", "value": "39171" }, { "name": "ICSD", "value": "39172" }, { "name": "ICSD", "value": "33839" }, { "name": "ICSD", "value": "33840" }, { "name": "ICSD", "value": "74532" }, { "name": "ICSD", "value": "33841" }, { "name": "ICSD", "value": "88626" }, { "name": "ICSD", "value": "88627" }, { "name": "ICSD", "value": "63710" }, { "name": "ICSD", "value": "51936" }, { "name": "ICSD", "value": "82657" }, { "name": "ICSD", "value": "44881" }, { "name": "ICSD", "value": "53601" }, { "name": "ICSD", "value": "53602" }, { "name": "ICSD", "value": "51050" }, { "name": "ICSD", "value": "76172" }, { "name": "ICSD", "value": "109469" }, { "name": "ICSD", "value": "93097" }, { "name": "ICSD", "value": "9161" }, { "name": "ICSD", "value": "64987" }, { "name": "ICSD", "value": "85492" }, { "name": "ICSD", "value": "85493" }, { "name": "ICSD", "value": "85494" }, { "name": "ICSD", "value": "85495" }, { "name": "ICSD", "value": "39167" }, { "name": "ICSD", "value": "97277" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2657" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium oxide", "Rutile", "Titanium titanium(III) boron oxide (0.93/0.07/0.02/2)", "Titanium dioxide - rutile", "Rutile ((Al2O3)-doped)", "Rutile, niobian", "Rutile (B-doped)", "Titanium dioxide", "Titanium oxide - C", "Anatase", "Titanium dioxide - rutile thin film, nanostructured" ], "chemicalFormula": "TiO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.127214007263516, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.26624309929281, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.481760881388889, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03673304916666531, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7809999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 472.0, 149.0, 149.0, 0.0, 0.0, 0.0 ], [ 149.0, 262.0, 168.0, 0.0, 0.0, 0.0 ], [ 149.0, 168.0, 262.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 212.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 113.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 113.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 2.7, -0.9, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, 6.8, -3.9, 0.0, 0.0, 0.0 ], [ -0.9, -3.9, 6.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 209.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 204.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 96.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 214.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 123.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.43, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.61979397, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2657.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26574", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26574" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26574" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Bi(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6180464836437904, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 963.5743024764179, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.393040169404762, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.030493659963244824, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05882352352941177, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi4P16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -467.93571301, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26574.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2658", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2658" }, { "name": "ICSD", "value": "169548" }, { "name": "ICSD", "value": "165164" }, { "name": "ICSD", "value": "165165" }, { "name": "ICSD", "value": "169549" }, { "name": "ICSD", "value": "55601" }, { "name": "ICSD", "value": "658488" }, { "name": "ICSD", "value": "607481" }, { "name": "ICSD", "value": "57791" }, { "name": "ICSD", "value": "607487" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2658" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron aluminium (1/1)", "Iron aluminium (1/1) - B2", "Iron aluminide", "Aluminium iron (1/1)", "Aluminum iron (1/1)" ], "chemicalFormula": "AlFe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.791723893898925, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 23.747107693081112, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3320474149999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3312012, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 248.0, 138.0, 138.0, 0.0, 0.0, 0.0 ], [ 138.0, 248.0, 138.0, 0.0, 0.0, 0.0 ], [ 138.0, 138.0, 248.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 138.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 138.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 138.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.7, -2.4, -2.4, 0.0, 0.0, 0.0 ], [ -2.4, 6.7, -2.4, 0.0, 0.0, 0.0 ], [ -2.4, -2.4, 6.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.07, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al1Fe1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.87312073, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2658.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26585", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26585" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26585" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li5Sb2P5O18", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3408876373616585, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 716.8073478355134, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5717108267658735, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0263347981944424, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5081, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li10Sb4P10O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -396.33690312, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26585.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26586", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26586" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26586" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3Sb2P5O18", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3261798243564225, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 706.1162439121767, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.498539285463436, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.036101809196435575, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li6Sb4P10O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -374.31703118, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26586.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2659", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2659" }, { "name": "ICSD", "value": "34675" }, { "name": "ICSD", "value": "181559" }, { "name": "ICSD", "value": "181560" }, { "name": "ICSD", "value": "155036" }, { "name": "ICSD", "value": "155037" }, { "name": "ICSD", "value": "155166" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2659" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium azide" ], "chemicalFormula": "LiN3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7901059321670305, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 45.41731899997247, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4170082817849998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6364, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 65.0, 19.0, 30.0, 0.0, 5.0, 0.0 ], [ 19.0, 52.0, 16.0, 0.0, 2.0, 0.0 ], [ 30.0, 16.0, 104.0, 0.0, 39.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.0, 0.0, -6.0 ], [ 5.0, 2.0, 39.0, 0.0, 28.0, 0.0 ], [ 0.0, 0.0, 0.0, -6.0, 0.0, 14.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 19.9, -5.3, -7.9, 0.0, 7.7, 0.0 ], [ -5.3, 22.0, -3.4, 0.0, 4.0, 0.0 ], [ -7.9, -3.4, 25.1, 0.0, -33.7, 0.0 ], [ -0.0, -0.0, -0.0, 419.8, -0.0, 170.2 ], [ 7.7, 4.0, -33.7, 0.0, 82.1, 0.0 ], [ 0.0, 0.0, 0.0, 170.2, 0.0, 139.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 10.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li1N3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.43430527, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2659.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26591", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26591" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26591" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiNb2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.107804504444772, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 510.4478408849862, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7882188566269854, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.054754894327880166, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11111110833333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Nb4P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -278.68647612, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26591.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26594", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26594" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26594" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "BiP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9460171469316747, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 644.5585245068594, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.325967314994048, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04146979693749664, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -270.34146426, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26594.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-266", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-266" }, { "name": "ICSD", "value": "601953" }, { "name": "ICSD", "value": "601954" }, { "name": "ICSD", "value": "649158" }, { "name": "ICSD", "value": "109133" }, { "name": "ICSD", "value": "649146" }, { "name": "ICSD", "value": "105758" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-266" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Palladium zironium hydride (1/2/2)", "Palladium zirconium (1/2)", "Palladium zironium (1/2)" ], "chemicalFormula": "Zr2Pd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.859340990685967, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 61.03266897312234, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4884217100000008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 197.0, 87.0, 102.0, 0.0, 0.0, 0.0 ], [ 87.0, 197.0, 102.0, 0.0, 0.0, 0.0 ], [ 102.0, 102.0, 144.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 64.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 64.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 46.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.1, -1.0, -5.1, 0.0, 0.0, 0.0 ], [ -1.0, 8.1, -5.1, 0.0, 0.0, 0.0 ], [ -5.1, -5.1, 14.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 123.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 122.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.56, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr2Pd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.73586174, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-266.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2661", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2661" }, { "name": "ICSD", "value": "652286" }, { "name": "ICSD", "value": "160106" }, { "name": "ICSD", "value": "78997" }, { "name": "ICSD", "value": "25534" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2661" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium silicide (1/1)" ], "chemicalFormula": "SrSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4604214891703964, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.04629116716515, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4693378924999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.09599809, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2661.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2662", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2662" }, { "name": "ICSD", "value": "643200" }, { "name": "ICSD", "value": "60880" }, { "name": "ICSD", "value": "43399" }, { "name": "ICSD", "value": "30412" }, { "name": "ICSD", "value": "643213" }, { "name": "ICSD", "value": "43246" }, { "name": "ICSD", "value": "61136" }, { "name": "ICSD", "value": "643217" }, { "name": "ICSD", "value": "643220" }, { "name": "ICSD", "value": "76089" }, { "name": "ICSD", "value": "76090" }, { "name": "ICSD", "value": "76091" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2662" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese phosphide", "Manganese(III) phosphide", "Manganese phosphide (1/1)" ], "chemicalFormula": "MnP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.958478602120974, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 95.76934571597468, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6172307247372739, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6854425875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn4P4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.19597212, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2662.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26629", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26629" }, { "name": "ICSD", "value": "166164" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26629" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium titanium(III) diphosphate(V)" ], "chemicalFormula": "LiTiP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7417055299078594, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 277.09064492060685, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.880161842873376, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.054118913049785, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16549999999999976, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09090909545454545, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Ti2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -163.8636053, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26629.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2663", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2663" }, { "name": "ICSD", "value": "645216" }, { "name": "ICSD", "value": "645218" }, { "name": "ICSD", "value": "645224" }, { "name": "ICSD", "value": "645226" }, { "name": "ICSD", "value": "645227" }, { "name": "ICSD", "value": "645228" }, { "name": "ICSD", "value": "645231" }, { "name": "ICSD", "value": "105203" }, { "name": "ICSD", "value": "645236" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2663" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium platinum (3/1)" ], "chemicalFormula": "Nb3Pt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.150477477032629, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 141.11836134059206, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37729645749999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.75e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 373.0, 124.0, 124.0, 0.0, 0.0, 0.0 ], [ 124.0, 373.0, 124.0, 0.0, 0.0, 0.0 ], [ 124.0, 124.0, 373.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 59.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 59.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 59.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.2, -0.8, -0.8, 0.0, 0.0, 0.0 ], [ -0.8, 3.2, -0.8, 0.0, 0.0, 0.0 ], [ -0.8, -0.8, 3.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 207.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 207.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 207.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 85.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.68, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb6Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.82418934, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2663.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26630", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26630" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26630" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "TiP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7215531717552524, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 270.67240861149236, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9732286761607147, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0074118267500011825, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7319, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.14690712, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26630.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2664", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2664" }, { "name": "ICSD", "value": "647555" }, { "name": "ICSD", "value": "56612" }, { "name": "ICSD", "value": "647557" }, { "name": "ICSD", "value": "647558" }, { "name": "ICSD", "value": "647548" }, { "name": "ICSD", "value": "76266" }, { "name": "ICSD", "value": "105551" }, { "name": "ICSD", "value": "44324" }, { "name": "ICSD", "value": "77692" }, { "name": "ICSD", "value": "40125" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2664" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium(II) oxide - HP", "Titanium oxide (1/1)", "Hongquiite", "Titanium(II) oxide" ], "chemicalFormula": "TiO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.37528014533622, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 19.729695955692538, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6490401789583338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22794222999999114, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 531.0, 71.0, 71.0, 0.0, 0.0, 0.0 ], [ 71.0, 531.0, 71.0, 0.0, 0.0, 0.0 ], [ 71.0, 71.0, 531.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 17.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 1.9, -0.2, -0.2, 0.0, -0.0, -0.0 ], [ -0.2, 1.9, -0.2, -0.0, 0.0, -0.0 ], [ -0.2, -0.2, 1.9, -0.0, -0.0, 0.0 ], [ 0.0, -0.0, -0.0, 57.9, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 57.9, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 57.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 224.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 224.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 224.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 103.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 13.69, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.42945678, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2664.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26649", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26649" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26649" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2SnP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.245823593472579, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 313.6423292916985, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5683489949950395, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019717192499991043, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0479, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Sn2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -158.18098565, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26649.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2665", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2665" }, { "name": "ICSD", "value": "108690" }, { "name": "ICSD", "value": "150509" }, { "name": "ICSD", "value": "649232" }, { "name": "ICSD", "value": "649234" }, { "name": "ICSD", "value": "649240" }, { "name": "ICSD", "value": "649241" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2665" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium ruthenium (1/2)" ], "chemicalFormula": "PrRu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.94110317693792, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 114.60377474083286, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10021590000000084, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2800000000000004e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr2Ru4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.22554886, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2665.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26650", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26650" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26650" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiSnP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3068682888763585, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 300.8816753821944, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4702973009036797, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09861293590909348, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09074816818181818, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Sn2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -147.06943923, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26650.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26652", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26652" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26652" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiSb(PO3)5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.560339077775914, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1358.2468198243498, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.447715123146645, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04648599577649293, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16569999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.045454545454545456, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Sb4P20O60", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -601.62957524, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26652.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26658", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26658" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26658" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "BiP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.384366802036416, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 290.0577329346271, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.284743969994048, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08269314193749722, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.34626523, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26658.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2666", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2666" }, { "name": "ICSD", "value": "86811" }, { "name": "ICSD", "value": "88093" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2666" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium antimonide (1/2)" ], "chemicalFormula": "CrSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.982512599412306, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.94775102973365, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13718846166666646, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13718846166666676, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6779618666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr2Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.95129807, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2666.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2667", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2667" }, { "name": "ICSD", "value": "58427" }, { "name": "ICSD", "value": "150971" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2667" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cesium gold (1/1)", "Gold cesium (1/1)" ], "chemicalFormula": "CsAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.514134082857784, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0887403737732, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3266473900000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0239, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.585e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 19.0, 6.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 19.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 6.0, 19.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 62.5, -14.8, -14.8, 0.0, 0.0, 0.0 ], [ -14.8, 62.5, -14.8, 0.0, 0.0, 0.0 ], [ -14.8, -14.8, 62.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 165.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 165.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 165.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cs1Au1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -4.78313418, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2667.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26675", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26675" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26675" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiSb(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8382565508567916, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1040.4374272983794, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.505925523604497, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.032006181527779454, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2484, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Sb4P16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -494.23770135, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26675.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2668", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2668" }, { "name": "ICSD", "value": "71089" }, { "name": "ICSD", "value": "610852" }, { "name": "ICSD", "value": "40437" }, { "name": "ICSD", "value": "76409" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2668" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Manganese arsenide (3/1)" ], "chemicalFormula": "Mn3As", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.695537029021844, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.4601008924369, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13431270478448099, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0003067261853448855, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6667196125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mn6As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.34674364, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2668.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26695", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26695" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26695" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2CuPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3250363939468732, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 344.38823115166474, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.314832937886905, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.053258696562491714, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.008, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li8Cu4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -195.09328048, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26695.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-267", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-267" }, { "name": "ICSD", "value": "106001" }, { "name": "ICSD", "value": "406722" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-267" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ruthenium(IV) telluride" ], "chemicalFormula": "Te2Ru", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.40514103357888, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 140.77103501802128, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.33713217666666634, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2829999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Te4Ru2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.12616839, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-267.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2670", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2670" }, { "name": "ICSD", "value": "108484" }, { "name": "ICSD", "value": "634761" }, { "name": "ICSD", "value": "634762" }, { "name": "ICSD", "value": "634731" }, { "name": "ICSD", "value": "634734" }, { "name": "ICSD", "value": "634767" }, { "name": "ICSD", "value": "634772" }, { "name": "ICSD", "value": "634774" }, { "name": "ICSD", "value": "103831" }, { "name": "ICSD", "value": "634745" }, { "name": "ICSD", "value": "634748" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2670" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gallium niobium (1/3)" ], "chemicalFormula": "Nb3Ga", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.226609742156272, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 140.66590085623145, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15834298624999832, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06167408812500064, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 260.0, 118.0, 118.0, 0.0, 0.0, 0.0 ], [ 118.0, 260.0, 118.0, 0.0, 0.0, 0.0 ], [ 118.0, 118.0, 260.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 31.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 31.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 31.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.4, -1.7, -1.7, 0.0, -0.0, -0.0 ], [ -1.7, 5.4, -1.7, -0.0, 0.0, -0.0 ], [ -1.7, -1.7, 5.4, -0.0, -0.0, 0.0 ], [ 0.0, -0.0, -0.0, 32.1, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 32.1, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 32.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 165.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 165.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 165.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.86, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb6Ga2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.02453406, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2670.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26701", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26701" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26701" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3Sn2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5085387266325987, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1028.272510915786, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5348014428392864, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03505493608333321, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4793, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li12Sn8P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -525.82450311, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26701.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26702", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26702" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26702" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiSn2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7654639333257354, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 933.6240057329408, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.542217347043651, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005106930972218038, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3131000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Sn8P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -490.80919203, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26702.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26710", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26710" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26710" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiSnP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.432456100111456, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 289.87291956714637, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.469440738630952, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09946949818182116, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Sn2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -147.05059486, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26710.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2672", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2672" }, { "name": "ICSD", "value": "36641" }, { "name": "ICSD", "value": "180559" }, { "name": "ICSD", "value": "25527" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2672" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dipotassium peroxide", "Potassium peroxide" ], "chemicalFormula": "K2O2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3121319769743383, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 158.28140645727015, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3012042706249995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3446999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 63.0, 19.0, 21.0, 0.0, 0.0, 0.0 ], [ 19.0, 50.0, 24.0, 0.0, 0.0, 0.0 ], [ 21.0, 24.0, 47.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 17.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 19.2, -4.2, -6.3, 0.0, 0.0, 0.0 ], [ -4.2, 27.5, -12.3, 0.0, 0.0, 0.0 ], [ -6.3, -12.3, 30.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 58.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 61.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 75.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K4O4", "name": "Full Formula" }, { "scalars": "peroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.68243216, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2672.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26721", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26721" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26721" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2Nb(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0051502174850846, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 327.92606798581403, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7634796839377285, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05966562531731068, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06540000000000035, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07692308076923077, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Nb2P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -189.07047027, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26721.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26725", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26725" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26725" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiSnPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9015818570156484, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 563.3899772501665, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4513825892517014, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03459994964287194, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5567, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P31c", "name": "Space Group" }, { "scalars": 159, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li6Sn6P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -272.49739345, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26725.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2673", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2673" }, { "name": "ICSD", "value": "54320" }, { "name": "ICSD", "value": "648664" }, { "name": "ICSD", "value": "105644" }, { "name": "ICSD", "value": "602885" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2673" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead ytterbium (1/1)", "Ytterbium lead (1/1)" ], "chemicalFormula": "YbPb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.843490767763543, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 58.22878746742053, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.56426533, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb1Pb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.35731783, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2673.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2674", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2674" }, { "name": "ICSD", "value": "649849" }, { "name": "ICSD", "value": "105843" }, { "name": "ICSD", "value": "105844" }, { "name": "ICSD", "value": "649861" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2674" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Platinum yttrium (2/1)" ], "chemicalFormula": "YPt2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.90214483204936, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 114.44576122158635, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0918817533333336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 236.0, 126.0, 126.0, 0.0, 0.0, 0.0 ], [ 126.0, 236.0, 126.0, 0.0, 0.0, 0.0 ], [ 126.0, 126.0, 236.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 89.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 89.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 89.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.8, -2.4, -2.4, 0.0, 0.0, 0.0 ], [ -2.4, 6.8, -2.4, 0.0, 0.0, 0.0 ], [ -2.4, -2.4, 6.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 162.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 162.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 162.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y2Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.70713348, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2674.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26741", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26741" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26741" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiCu4(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8449422848009434, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 471.6425306431917, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.971723516214285, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.036475769750020426, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2643, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09999999000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Cu8P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -249.50594925, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26741.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26742", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26742" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26742" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Cu4(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.881749052908902, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 461.231955923975, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.865325214699249, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017233680394711293, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15094949210526315, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu8P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -237.7016556, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26742.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26745", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26745" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26745" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiSbP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.520718203934193, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 285.4830464194276, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4945758222673153, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03631704371212319, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3047000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Sb2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -147.833095, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26745.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26746", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26746" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26746" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "SbP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4702512928885443, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 282.99211620629114, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2855599429940474, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12141365012502536, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb2P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.84591461, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26746.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2675", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2675" }, { "name": "ICSD", "value": "108144" }, { "name": "ICSD", "value": "104838" }, { "name": "ICSD", "value": "151374" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2675" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium nickel (1/2)" ], "chemicalFormula": "MgNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.986909947090763, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 314.39891465330015, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2163190037499998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.000566325, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mg8Ni16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.37459541, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2675.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2676", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2676" }, { "name": "ICSD", "value": "58739" }, { "name": "ICSD", "value": "616428" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2676" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Beryllium tantalum (2/1)" ], "chemicalFormula": "TaBe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.521011113114586, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 69.40463600669517, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19615048666666604, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.333333333333333e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 312.0, 95.0, 95.0, 0.0, 0.0, 0.0 ], [ 95.0, 312.0, 95.0, 0.0, 0.0, 0.0 ], [ 95.0, 95.0, 312.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 125.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 125.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 125.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.7, -0.9, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, 3.7, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, -0.9, 3.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 168.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 118.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 168.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 118.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 168.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 118.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ta2Be4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.80217164, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2676.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26762", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26762" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26762" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Sn(PO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2779823111233686, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 720.602576791494, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.44148513081044, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06070042836537226, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07692307500000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn4P12O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -360.25423078, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26762.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26767", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26767" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26767" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiNb(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9930226456677484, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 461.302575123545, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6114026817989426, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07141069352248763, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05370000000000008, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1111111111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Nb2P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -262.89941295, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26767.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2677", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2677" }, { "name": "ICSD", "value": "105673" }, { "name": "ICSD", "value": "105674" }, { "name": "ICSD", "value": "659956" }, { "name": "ICSD", "value": "648807" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2677" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Palladium scandium (3/1)" ], "chemicalFormula": "ScPd3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.333916156355192, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 64.79538570867962, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8573340824999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 198.0, 135.0, 135.0, 0.0, 0.0, 0.0 ], [ 135.0, 198.0, 135.0, 0.0, 0.0, 0.0 ], [ 135.0, 135.0, 198.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 83.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 83.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 83.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.3, -4.6, -4.6, 0.0, 0.0, 0.0 ], [ -4.6, 11.3, -4.6, 0.0, 0.0, 0.0 ], [ -4.6, -4.6, 11.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 156.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 156.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 50.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 156.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc1Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.27804042, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2677.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2678", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2678" }, { "name": "ICSD", "value": "105835" }, { "name": "ICSD", "value": "649839" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2678" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Platinum vanadium (1/1) - HT", "Platinum vanadium (1/1)" ], "chemicalFormula": "VPt", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.259052573044864, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.30183211201211, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5576648849999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002154042499999065, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 517.0, 68.0, 150.0, 0.0, 0.0, 0.0 ], [ 68.0, 517.0, 150.0, 0.0, 0.0, 0.0 ], [ 150.0, 150.0, 417.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 160.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 160.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 72.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.2, -0.1, -0.8, 0.0, 0.0, 0.0 ], [ -0.1, 2.2, -0.8, 0.0, 0.0, 0.0 ], [ -0.8, -0.8, 2.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 243.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 243.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 131.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 243.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 151.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.75, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V2Pt2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.49584928, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2678.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26794", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26794" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26794" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3Cu(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.665530646482203, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 341.77456919488554, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.359614305085033, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05153760486606718, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14285713928571428, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pc", "name": "Space Group" }, { "scalars": 7, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li6Cu2P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -175.07249115, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26794.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26795", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26795" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26795" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiCu5P3O13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.0744346820147035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 509.9148561454499, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.871603251615261, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04072392272725445, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1363636409090909, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Cu10P6O26", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -269.65165221, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26795.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26796", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26796" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26796" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Cu5P3O13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.03060387932769, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 509.7407820177411, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7900827766921783, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007494385178572038, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0952380761904762, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu10P6O26", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -258.6668746, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26796.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2680", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2680" }, { "name": "ICSD", "value": "614592" }, { "name": "ICSD", "value": "614594" }, { "name": "ICSD", "value": "659491" }, { "name": "ICSD", "value": "614595" }, { "name": "ICSD", "value": "614610" }, { "name": "ICSD", "value": "614588" }, { "name": "ICSD", "value": "614603" }, { "name": "ICSD", "value": "165970" }, { "name": "ICSD", "value": "614606" }, { "name": "ICSD", "value": "614615" }, { "name": "ICSD", "value": "614608" }, { "name": "ICSD", "value": "152466" }, { "name": "ICSD", "value": "40947" }, { "name": "ICSD", "value": "614612" }, { "name": "ICSD", "value": "614614" }, { "name": "ICSD", "value": "614601" }, { "name": "ICSD", "value": "614585" }, { "name": "ICSD", "value": "602780" }, { "name": "ICSD", "value": "614590" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2680" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum boride (1/6)", "Lanhanum octahedro-hexaboride", "Lanthanum octahedro-hexaboride" ], "chemicalFormula": "LaB6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.717520265809927, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 71.72633880912238, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5640187739285726, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3285714285714287e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 473.0, 24.0, 24.0, 0.0, 0.0, 0.0 ], [ 24.0, 473.0, 24.0, 0.0, 0.0, 0.0 ], [ 24.0, 24.0, 473.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 89.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 89.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 89.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.1, -0.1, -0.1, 0.0, 0.0, 0.0 ], [ -0.1, 2.1, -0.1, 0.0, 0.0, 0.0 ], [ -0.1, -0.1, 2.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 174.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 143.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La1B6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.94506324, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2680.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2681", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2681" }, { "name": "ICSD", "value": "601793" }, { "name": "ICSD", "value": "601444" }, { "name": "ICSD", "value": "639690" }, { "name": "ICSD", "value": "159826" }, { "name": "ICSD", "value": "159827" }, { "name": "ICSD", "value": "159828" }, { "name": "ICSD", "value": "159829" }, { "name": "ICSD", "value": "159830" }, { "name": "ICSD", "value": "56248" }, { "name": "ICSD", "value": "42877" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2681" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium antimonide (5/3)" ], "chemicalFormula": "Ho5Sb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.085409866508533, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 434.967219786451, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9058462874999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.875e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho10Sb6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.04181068, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2681.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2682", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2682" }, { "name": "ICSD", "value": "659978" }, { "name": "ICSD", "value": "43501" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2682" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Rhodium antimony (1/2)", "Rhodium antimonide (1/2)" ], "chemicalFormula": "Sb2Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.478685271691985, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 271.38784259276537, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4687035383333331, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004000000000000448, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 180.0, 54.0, 64.0, 0.0, 25.0, 0.0 ], [ 54.0, 229.0, 59.0, 0.0, 13.0, 0.0 ], [ 64.0, 59.0, 184.0, 0.0, -10.0, 0.0 ], [ 0.0, 0.0, 0.0, 73.0, 0.0, 22.0 ], [ 25.0, 13.0, -10.0, 0.0, 49.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.0, 0.0, 52.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.2, -0.8, -2.5, 0.0, -4.0, 0.0 ], [ -0.8, 5.0, -1.4, 0.0, -1.2, 0.0 ], [ -2.5, -1.4, 6.9, 0.0, 3.1, 0.0 ], [ 0.0, 0.0, 0.0, 15.5, 0.0, -6.4 ], [ -4.0, -1.2, 3.1, 0.0, 23.6, 0.0 ], [ 0.0, 0.0, 0.0, -6.4, 0.0, 21.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 104.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.82, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sb8Rh4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.01608478, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2682.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26823", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26823" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26823" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2Cu3(P2O7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.483305467711126, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 526.6794702480678, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2310166819513455, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02806016304344805, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09529999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04347826304347826, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Cu6P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -296.62717697, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26823.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26835", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26835" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26835" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3Bi5(PO4)6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.1071522087864345, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 531.7835827956187, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4617652923308264, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04019520105264007, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0023, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li3Bi5P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -252.71576959, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26835.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2684", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2684" }, { "name": "ICSD", "value": "106754" }, { "name": "ICSD", "value": "103980" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2684" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium terbium (2/1)" ], "chemicalFormula": "TbGa2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.760866528137439, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 63.84045361300913, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6597882622222221, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.9e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb1Ga2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.6676621, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2684.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2685", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2685" }, { "name": "ICSD", "value": "639137" }, { "name": "ICSD", "value": "40322" }, { "name": "ICSD", "value": "639140" }, { "name": "ICSD", "value": "104333" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2685" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Mercury palladium (1/1)", "Potarite" ], "chemicalFormula": "HgPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.013891244941949, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 72.7566733929398, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17346151499999962, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 160.0, 83.0, 102.0, 0.0, 0.0, 0.0 ], [ 83.0, 160.0, 102.0, 0.0, 0.0, 0.0 ], [ 102.0, 102.0, 141.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 48.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 48.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 29.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.8, -1.2, -7.7, 0.0, 0.0, 0.0 ], [ -1.2, 11.8, -7.7, 0.0, 0.0, 0.0 ], [ -7.7, -7.7, 18.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 35.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.64, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hg2Pd2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.64670166, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2685.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26851", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26851" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26851" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2CuPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3123265312671366, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 345.7096972224572, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.319958643511905, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.048132990937491904, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5503, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm", "name": "Space Group" }, { "scalars": 6, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li8Cu4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -195.25730306, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26851.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26855", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26855" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26855" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2Sn(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.246211011612418, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 458.82306493579216, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.556595620125314, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04155479532894368, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9056, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nbm", "name": "Space Group" }, { "scalars": 125, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Sn2P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -257.64434825, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26855.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26856", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26856" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26856" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiSn(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3884292478847065, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 865.5248654758988, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4816097273544977, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08093019108799648, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05555555416666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/nnm", "name": "Space Group" }, { "scalars": 134, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Sn4P16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -492.02790742, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26856.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2686", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2686" }, { "name": "ICSD", "value": "90630" }, { "name": "ICSD", "value": "90631" }, { "name": "ICSD", "value": "90632" }, { "name": "ICSD", "value": "22231" }, { "name": "ICSD", "value": "280526" }, { "name": "ICSD", "value": "410312" }, { "name": "ICSD", "value": "414329" }, { "name": "ICSD", "value": "411417" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2686" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium nitride", "Calcium nitride (2/1)" ], "chemicalFormula": "Ca2N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1616818476735697, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 72.3329515047389, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8873325774600005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017100000000000115, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6666666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca2N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.61187014, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2686.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26871", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26871" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26871" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2Sn3(P2O7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6070025726486676, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 330.4956462678388, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.446588233907868, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.045209626521751645, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7556, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Sn3P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -153.00399342, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26871.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26875", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26875" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26875" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2CuPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.31088841291871, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 345.8598597760681, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3041436116369045, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06394802281249223, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4313000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li8Cu4P4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -194.75122204, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26875.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2688", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2688" }, { "name": "ICSD", "value": "110129" }, { "name": "ICSD", "value": "634370" }, { "name": "ICSD", "value": "103749" }, { "name": "ICSD", "value": "103750" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2688" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium holmium (3/1)" ], "chemicalFormula": "HoGa3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.016539041005462, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 77.4906076053638, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5155175287500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005401713750000425, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.75e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho1Ga3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.7347878, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2688.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26883", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26883" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26883" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3Ti2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7850006578026707, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 478.7491608602513, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8830571066309525, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06669610443809848, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019201895, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li6Ti4P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -292.3967704, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26883.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26884", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26884" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26884" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiTi2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.759871594859436, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 466.40341083737707, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0309613257010586, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005799434444440976, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Ti4P6O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -278.55367154, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26884.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2689", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2689" }, { "name": "ICSD", "value": "633889" }, { "name": "ICSD", "value": "150500" }, { "name": "ICSD", "value": "103655" }, { "name": "ICSD", "value": "103656" }, { "name": "ICSD", "value": "633901" }, { "name": "ICSD", "value": "633902" }, { "name": "ICSD", "value": "633911" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2689" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium iron (1/5)", "Iron thorium (5/1)" ], "chemicalFormula": "ThFe5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.426558751159037, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.06173221963671, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.058056804999999656, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.72101525, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th1Fe5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.06541552, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2689.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26897", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26897" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26897" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiSn(PO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1643737608245193, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 380.52169002431384, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.514207803252551, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.040617313244043274, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1143, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6c2", "name": "Space Group" }, { "scalars": 188, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Sn2P6O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -190.86403164, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26897.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-269", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-269" }, { "name": "ICSD", "value": "23688" }, { "name": "ICSD", "value": "618977" }, { "name": "ICSD", "value": "23687" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-269" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium carbide (1/2)" ], "chemicalFormula": "TmC2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.081535460963137, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 39.64720590264058, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1949977175000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03136138270833211, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm1C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.51590162, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-269.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2691", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2691" }, { "name": "ICSD", "value": "53954" }, { "name": "ICSD", "value": "180931" }, { "name": "ICSD", "value": "620421" }, { "name": "ICSD", "value": "620436" }, { "name": "ICSD", "value": "620439" }, { "name": "ICSD", "value": "41528" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2691" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Cadmium selenide - cubic", "Cadmium selenide" ], "chemicalFormula": "CdSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.300486624693738, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 59.9527961018206, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.627580719296875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5101, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 57.0, 39.0, 39.0, 0.0, 0.0, 0.0 ], [ 39.0, 57.0, 39.0, 0.0, 0.0, 0.0 ], [ 39.0, 39.0, 57.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 22.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 39.7, -16.1, -16.1, 0.0, 0.0, 0.0 ], [ -16.1, 39.7, -16.1, 0.0, 0.0, 0.0 ], [ -16.1, -16.1, 39.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 45.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 45.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 45.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.07361, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.07361, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.07361 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.042499, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Cd1Se1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.65901296, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2691.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2692", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2692" }, { "name": "ICSD", "value": "76560" }, { "name": "ICSD", "value": "37434" }, { "name": "ICSD", "value": "61634" }, { "name": "ICSD", "value": "61543" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2692" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium oxide", "Niobium(II) oxide" ], "chemicalFormula": "NbO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.879850328789827, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 22.949964639701072, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5008059356249994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.792256498333332, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.35087166, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2692.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2693", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2693" }, { "name": "ICSD", "value": "52424" }, { "name": "ICSD", "value": "76032" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2693" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin selenide", "Tin selenide (1/1)" ], "chemicalFormula": "SnSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.884041886464652, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 55.784566943538174, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.42897600929687485, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0038277925000000934, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1189, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sn1Se1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.35701686, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2693.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2694", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2694" }, { "name": "ICSD", "value": "608288" }, { "name": "ICSD", "value": "608272" }, { "name": "ICSD", "value": "604450" }, { "name": "ICSD", "value": "608290" }, { "name": "ICSD", "value": "608289" }, { "name": "ICSD", "value": "608265" }, { "name": "ICSD", "value": "608266" }, { "name": "ICSD", "value": "57933" }, { "name": "ICSD", "value": "608270" }, { "name": "ICSD", "value": "608269" }, { "name": "ICSD", "value": "603920" }, { "name": "ICSD", "value": "608273" }, { "name": "ICSD", "value": "608275" }, { "name": "ICSD", "value": "608277" }, { "name": "ICSD", "value": "608286" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2694" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium lanthanum (2/1)" ], "chemicalFormula": "LaAl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.744791396429195, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 134.99675855227238, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.49784907916666654, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8333333333333336e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La2Al4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.830626, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2694.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26944", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26944" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26944" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Sn2P3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.623504765664881, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 449.41065592514224, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3804452734523807, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07836456104169454, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn4P6O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -204.54746689, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26944.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26949", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26949" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26949" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiSn2(PO3)5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1269204808376974, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 678.911434187661, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.519034652140269, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.116300000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pc", "name": "Space Group" }, { "scalars": 7, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Sn4P10O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -316.78051876, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26949.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2695", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2695" }, { "name": "ICSD", "value": "42611" }, { "name": "ICSD", "value": "997" }, { "name": "ICSD", "value": "647757" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2695" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Osmium(VI) antimonide", "Osmium antimonide (1/2)" ], "chemicalFormula": "Sb2Os", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.88404432614516, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 132.35130901728817, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.02149796333333261, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34339999999999904, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 249.0, 93.0, 82.0, 0.0, 0.0, 0.0 ], [ 93.0, 309.0, 39.0, 0.0, 0.0, 0.0 ], [ 82.0, 39.0, 202.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 54.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 98.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 123.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.1, -1.3, -1.8, 0.0, 0.0, 0.0 ], [ -1.3, 3.7, -0.2, 0.0, 0.0, 0.0 ], [ -1.8, -0.2, 5.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 129.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 127.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.57, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sb4Os2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.06115451, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2695.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26950", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26950" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26950" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Sn2(PO3)5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2387979411740973, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 648.3425348151707, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4444782817830073, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03638170931816287, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.045454547727272726, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pc", "name": "Space Group" }, { "scalars": 7, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn4P10O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -304.644258, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26950.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-26952", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-26952" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-26952" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Sb(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.33685875921219, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 435.5780916945183, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3932563236694677, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03469181477942396, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.054896226470588234, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb2P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -234.45853567, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-26952.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2696", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2696" }, { "name": "ICSD", "value": "605538" }, { "name": "ICSD", "value": "605539" }, { "name": "ICSD", "value": "605540" }, { "name": "ICSD", "value": "605541" }, { "name": "ICSD", "value": "605549" }, { "name": "ICSD", "value": "150831" }, { "name": "ICSD", "value": "58322" }, { "name": "ICSD", "value": "151379" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2696" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Silver magnesium (1/1)" ], "chemicalFormula": "MgAg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.91548411936911, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 37.102414355990994, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.25172763750000016, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.81e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 84.0, 55.0, 55.0, 0.0, 0.0, 0.0 ], [ 55.0, 84.0, 55.0, 0.0, 0.0, 0.0 ], [ 55.0, 55.0, 84.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 48.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 48.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 48.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 25.2, -10.0, -10.0, 0.0, 0.0, 0.0 ], [ -10.0, 25.2, -10.0, 0.0, 0.0, 0.0 ], [ -10.0, -10.0, 25.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 20.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg1Ag1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -4.92878545, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2696.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2697", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2697" }, { "name": "ICSD", "value": "24249" }, { "name": "ICSD", "value": "647474" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2697" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Strontium peroxide" ], "chemicalFormula": "SrO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.561602467146595, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 43.54427517827179, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2071822641666663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8495000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 164.0, 55.0, 37.0, 0.0, 0.0, 0.0 ], [ 55.0, 164.0, 37.0, 0.0, 0.0, 0.0 ], [ 37.0, 37.0, 89.0, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 26.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 26.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 57.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 7.2, -1.9, -2.2, 0.0, 0.0, 0.0 ], [ -1.9, 7.2, -2.2, -0.0, 0.0, 0.0 ], [ -2.2, -2.2, 13.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 39.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 39.1, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 17.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 75.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.87, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr1O2", "name": "Full Formula" }, { "scalars": "peroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.2441194, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2697.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2698", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2698" }, { "name": "ICSD", "value": "103143" }, { "name": "ICSD", "value": "240071" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2698" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper yttrium (2/1)", "Yttrium copper (1/2)" ], "chemicalFormula": "YCu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.6693322165470965, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 107.5588455130265, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2599950566666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 106.0, 50.0, 54.0, 0.0, 0.0, 0.0 ], [ 50.0, 121.0, 85.0, 0.0, 0.0, 0.0 ], [ 54.0, 85.0, 128.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 28.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 16.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.5, -2.9, -3.4, 0.0, 0.0, 0.0 ], [ -2.9, 16.1, -9.5, 0.0, 0.0, 0.0 ], [ -3.4, -9.5, 15.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 35.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 66.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 61.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 80.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y2Cu4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.89168978, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2698.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2699", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2699" }, { "name": "ICSD", "value": "619593" }, { "name": "ICSD", "value": "52789" }, { "name": "ICSD", "value": "32006" }, { "name": "ICSD", "value": "154431" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2699" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium silicion (1/2)", "Calcium silicide (1/2) - NP", "Calcium silicide (1/2)" ], "chemicalFormula": "CaSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4221625148214447, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 131.9690232421179, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3820157599999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0006856533333339243, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca2Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.99096074, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2699.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27" }, { "name": "ICSD", "value": "52458" }, { "name": "ICSD", "value": "57187" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Silicon - HP" ], "chemicalFormula": "Si", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2198223019262593, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 14.484360157964268, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5367564800000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5367564800000002, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 28.0, 110.0, 110.0, 0.0, 0.0, 0.0 ], [ 110.0, 28.0, 110.0, 0.0, 0.0, 0.0 ], [ 110.0, 110.0, 28.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 11.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -6.8, 5.4, 5.4, 0.0, 0.0, 0.0 ], [ 5.4, -6.8, 5.4, 0.0, 0.0, 0.0 ], [ 5.4, 5.4, -6.8, -0.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 87.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 87.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 87.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": -9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -7.0, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Si1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -4.88861001, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2700", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2700" }, { "name": "ICSD", "value": "15632" }, { "name": "ICSD", "value": "409057" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2700" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium silicide (1/2)" ], "chemicalFormula": "CaSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3621482642290825, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 67.66095635385106, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.38270141333333346, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6666666666666665e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 131.0, 36.0, 25.0, 4.0, 0.0, 0.0 ], [ 36.0, 131.0, 25.0, -4.0, 0.0, 0.0 ], [ 25.0, 25.0, 130.0, -0.0, 0.0, 0.0 ], [ 4.0, -4.0, -0.0, 43.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 43.0, 4.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.0, 47.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.5, -2.2, -1.2, -1.1, 0.0, 0.0 ], [ -2.2, 8.5, -1.2, 1.1, 0.0, 0.0 ], [ -1.2, -1.2, 8.2, 0.0, 0.0, 0.0 ], [ -1.1, 1.1, 0.0, 23.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 23.6, -2.2 ], [ 0.0, 0.0, 0.0, 0.0, -2.2, 21.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 46.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 63.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca1Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.99753733, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2700.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2701", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2701" }, { "name": "ICSD", "value": "76384" }, { "name": "ICSD", "value": "644543" }, { "name": "ICSD", "value": "150967" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2701" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium nitride - delta'", "Niobium(III) nitride - delta", "Niobium nitride (1/1)" ], "chemicalFormula": "NbN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.113988122353081, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 43.75982015918985, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.211955646189999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03961945499999864, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 567.0, 209.0, 168.0, 0.0, 0.0, 0.0 ], [ 209.0, 567.0, 168.0, 0.0, 0.0, 0.0 ], [ 168.0, 168.0, 613.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 185.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 185.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 179.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.1, -0.7, -0.4, 0.0, 0.0, 0.0 ], [ -0.7, 2.1, -0.4, 0.0, 0.0, 0.0 ], [ -0.4, -0.4, 1.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 315.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 189.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 315.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 189.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 315.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 190.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb2N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.9848107, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2701.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27017", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27017" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27017" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiSnPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.767551328188309, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 777.9100790541702, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4807057384778908, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0052768004166816596, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4071000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li8Sn8P8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -364.97195429, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27017.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27018", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27018" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27018" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "SnPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7842190868320933, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 750.1177075671446, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3711369838492065, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05552493479166021, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4403000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn8P8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -324.59616352, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27018.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27033", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27033" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27033" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2SnP2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3232563084681312, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 612.6687669155167, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.570896211453373, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017169976041658153, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.932, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li8Sn4P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -316.48423769, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27033.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27047", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27047" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27047" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2CuPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.410371622349791, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 167.88542848554468, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.314397132261905, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05369450218749172, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4867000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmn2_1", "name": "Space Group" }, { "scalars": 31, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Cu2P2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -97.53966735, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27047.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27048", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27048" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27048" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiCuPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.265243362197494, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 168.28764011084422, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1729495490136053, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07420141428571458, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1428571357142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pc", "name": "Space Group" }, { "scalars": 7, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Cu2P2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.11289576, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27048.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2705", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2705" }, { "name": "ICSD", "value": "105840" }, { "name": "ICSD", "value": "659970" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2705" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Platinum vanadium (3/1)" ], "chemicalFormula": "VPt3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 17.565941928764474, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.14047366895279, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45914973249999846, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.167922625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 340.0, 204.0, 184.0, 0.0, 0.0, 0.0 ], [ 204.0, 340.0, 184.0, 0.0, 0.0, 0.0 ], [ 184.0, 184.0, 343.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 136.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 136.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 163.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.1, -2.2, -1.6, 0.0, 0.0, 0.0 ], [ -2.2, 5.1, -1.6, 0.0, 0.0, 0.0 ], [ -1.6, -1.6, 4.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 241.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 241.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 241.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.59, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "V1Pt3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.07888026, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2705.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2706", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2706" }, { "name": "ICSD", "value": "16794" }, { "name": "ICSD", "value": "78894" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2706" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin(IV) fluoride" ], "chemicalFormula": "SnF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.468963392709672, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 72.34629123190894, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.729606858952, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0953, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sn1F4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.33980026, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2706.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27063", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27063" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27063" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li2CuPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.383808462942635, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 169.2033421463912, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.305483532886905, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06260810156249175, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4033999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pc", "name": "Space Group" }, { "scalars": 7, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Cu2P2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -97.39704976, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27063.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27064", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27064" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27064" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiCuPO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2154061188418743, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 170.89601733100324, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1988360511564626, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04831491214285677, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14285707857142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pc", "name": "Space Group" }, { "scalars": 7, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li2Cu2P2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.47530679, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27064.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27069", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27069" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27069" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3Bi2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.448262254924501, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1080.6273891949904, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.528310062589287, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.037339790625021685, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0424, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li12Bi8P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -524.28998621, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27069.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2707", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2707" }, { "name": "ICSD", "value": "42345" }, { "name": "ICSD", "value": "651701" }, { "name": "ICSD", "value": "43030" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2707" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium antimonide (1/2)", "Uranium(VI) antimonide" ], "chemicalFormula": "USb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.88791190039815, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 161.73904368786455, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.25930583666666723, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6222648833333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U2Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.64182993, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2707.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2708", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2708" }, { "name": "ICSD", "value": "104673" }, { "name": "ICSD", "value": "104674" }, { "name": "ICSD", "value": "641537" }, { "name": "ICSD", "value": "641515" }, { "name": "ICSD", "value": "641548" }, { "name": "ICSD", "value": "641506" }, { "name": "ICSD", "value": "641550" }, { "name": "ICSD", "value": "641492" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2708" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum nickel (1/2)" ], "chemicalFormula": "LaNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.56924433811534, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 99.32807904507496, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32316858749999966, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01784820621212102, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05010000000000048, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.7999999999999996e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La2Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.89910081, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2708.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27093", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27093" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27093" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3Sn2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4290875354729637, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1052.0973549840198, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5234909430892865, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.046365435833333635, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6109999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li12Sn8P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -524.91966313, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27093.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27094", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27094" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27094" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiSn2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.771925362375564, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 932.0246778850374, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5445116305158737, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0028126474999945472, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.394, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Sn8P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -490.97438044, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27094.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27111", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27111" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27111" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3Sb3(PO4)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4251817386925953, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1114.0608539731625, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.448605558296703, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04624861083333354, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0469, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li9Sb9P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -513.34749727, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27111.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27122", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27122" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27122" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "LiSn2(PO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.62801779566548, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 968.9940123983438, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5439098870436507, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0034143909722184063, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5637, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 4, "name": "Number of Elements" }, { "scalars": "Li4Sn8P12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -490.93105491, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27122.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27123", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27123" }, { "name": "ICSD", "value": "1826" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27123" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium selenide fluoride" ], "chemicalFormula": "ErSeF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.892707048795293, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 766.7300828352315, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.014822404650139, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02544874166666755, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.112, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er12Se12F12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -222.29007191, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27123.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27124", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27124" }, { "name": "ICSD", "value": "1842" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27124" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper bismuth sulfide (4/5/10)" ], "chemicalFormula": "Cu4(BiS2)5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.363401378318456, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 422.67248439003833, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6311384652960538, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008631603333324023, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu4Bi5S10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.4443887, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27124.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27125", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27125" }, { "name": "ICSD", "value": "1845" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27125" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexasodium manganese chloride" ], "chemicalFormula": "Na6MnCl8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1862660617691283, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 361.9174750858438, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9894402578306203, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5589000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333333133333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na6Mn1Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.90885124, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27125.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27126", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27126" }, { "name": "ICSD", "value": "1846" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27126" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium trimanganese chloride" ], "chemicalFormula": "Na2Mn3Cl8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5610195004481953, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 320.57537634249655, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6789980146321482, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9223, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1538461692307693, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2Mn3Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.96152892, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27126.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27127", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27127" }, { "name": "ICSD", "value": "1885" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27127" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tritellurium tellurium(VI) oxide" ], "chemicalFormula": "Te4O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.503114626452545, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 394.9209772113029, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4681737581730774, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0005588282692308155, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2225, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Te8O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.51012129, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27127.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27129", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27129" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27129" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Y7(O2F3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.860382388735604, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 607.6704676815464, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.208832398555001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07530126784090818, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7161000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Aem2", "name": "Space Group" }, { "scalars": 39, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y14O12F18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -352.11267325, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27129.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2713", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2713" }, { "name": "ICSD", "value": "103257" }, { "name": "ICSD", "value": "630713" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2713" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium iridium (1/1)" ], "chemicalFormula": "ErIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.213738981743381, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 39.23584398823392, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9057114100000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Ir1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.24763471, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2713.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27132", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27132" }, { "name": "ICSD", "value": "424520" }, { "name": "ICSD", "value": "1922" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27132" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dizirconium oxide bis(phosphate(V))" ], "chemicalFormula": "Zr2P2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.610976348091685, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 357.2091618793626, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.315868662495421, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007128857692322299, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1075, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr4P4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -218.22731201, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27132.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27133", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27133" }, { "name": "ICSD", "value": "1942" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27133" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth tetrathiophosphate(V)" ], "chemicalFormula": "BiPS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.037435064620797, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1211.529473496216, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.739098393640873, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4838999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibca", "name": "Space Group" }, { "scalars": 73, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi8P8S32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -220.64088446, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27133.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27135", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27135" }, { "name": "ICSD", "value": "1966" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27135" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth tris(catena-phosphate(V))" ], "chemicalFormula": "Bi(PO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.163660855498631, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 711.3241575903285, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5074910683104403, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5202, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi4P12O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -363.17893629, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27135.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27138", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27138" }, { "name": "ICSD", "value": "1982" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27138" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dipotassium tetrabromopalladate" ], "chemicalFormula": "K2PdBr4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3077936453525894, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 253.12880648205433, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1911042728571426, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2048999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 19.0, 3.0, 3.0, 0.0, 0.0, 0.0 ], [ 3.0, 23.0, 2.0, 0.0, 0.0, 0.0 ], [ 3.0, 2.0, 23.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 4.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 53.9, -7.2, -7.2, 0.0, 0.0, 0.0 ], [ -7.2, 44.0, -3.0, 0.0, 0.0, 0.0 ], [ -7.2, -3.0, 44.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 273.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 229.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 229.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.95, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K2Pd1Br4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.22430954, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27138.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2714", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2714" }, { "name": "ICSD", "value": "58576" }, { "name": "ICSD", "value": "150634" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2714" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold praseodymium (1/2)" ], "chemicalFormula": "Pr2Au", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.842597177521752, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 359.63910248660324, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5387045325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr8Au4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.78864767, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2714.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27140", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27140" }, { "name": "ICSD", "value": "2061" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27140" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium tecto-tetraantimonate" ], "chemicalFormula": "K2Sb4O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.466920155993207, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 551.0916790224812, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9932373372794112, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8457, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Sb8O22", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -198.29150664, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27140.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27141", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27141" }, { "name": "ICSD", "value": "2096" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27141" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Phosphoric acid hemihydrate" ], "chemicalFormula": "P2H8O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9206682994121484, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 740.0855239490031, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8601139892842358, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0017619556578942763, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.556299999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "P8H32O36", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -440.67825288, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27141.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27144", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27144" }, { "name": "ICSD", "value": "2139" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27144" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium cyclo-tetraphosphate" ], "chemicalFormula": "TlPO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.445595725836717, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 691.2337451548245, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.275018734619048, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4595, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-42_1c", "name": "Space Group" }, { "scalars": 114, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl8P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -254.77357745, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27144.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27145", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27145" }, { "name": "ICSD", "value": "2140" }, { "name": "ICSD", "value": "616533" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27145" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth calcium (3:5)", "Calcium bismuthide (5/3)" ], "chemicalFormula": "Ca5Bi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.1578255680878256, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1065.4223490283357, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8485389353124999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.125784109375, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca20Bi12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.71922357, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27145.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27146", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27146" }, { "name": "ICSD", "value": "2193" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27146" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium antimony sulfide (2/4/7)" ], "chemicalFormula": "Cs2Sb4S7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7416452296438494, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1734.9100637608599, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9239787998798072, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6153000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs8Sb16S28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -217.88480924, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27146.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27147", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27147" }, { "name": "ICSD", "value": "2253" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27147" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium hexabromobismuthate(III)" ], "chemicalFormula": "Rb3BiBr6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.881669820177513, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 3233.433439617256, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.414681412625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb24Bi8Br48", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -245.59724589, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27147.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27148", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27148" }, { "name": "ICSD", "value": "2262" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27148" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Beryllium phosphide (1/2)" ], "chemicalFormula": "BeP2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.475280823022137, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 380.82581189104445, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3289311262301589, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8314000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 177.0, 50.0, 42.0, 0.0, 14.0, 0.0 ], [ 50.0, 165.0, 53.0, 0.0, 0.0, 0.0 ], [ 42.0, 53.0, 175.0, 0.0, -15.0, 0.0 ], [ 0.0, 0.0, 0.0, 86.0, 0.0, -1.0 ], [ 14.0, 0.0, -15.0, 0.0, 75.0, 0.0 ], [ 0.0, 0.0, 0.0, -1.0, 0.0, 86.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.5, -1.6, -1.2, 0.0, -1.4, 0.0 ], [ -1.6, 7.1, -1.8, 0.0, -0.1, 0.0 ], [ -1.2, -1.8, 6.7, 0.0, 1.5, 0.0 ], [ 0.0, 0.0, 0.0, 11.6, 0.0, 0.1 ], [ -1.4, -0.1, 1.5, 0.0, 13.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.1, 0.0, 11.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Be8P16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -124.21404762, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27148.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2715", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2715" }, { "name": "ICSD", "value": "610026" }, { "name": "ICSD", "value": "30242" }, { "name": "ICSD", "value": "174220" }, { "name": "ICSD", "value": "42613" }, { "name": "ICSD", "value": "610039" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2715" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Clinosafflorite", "Cobalt arsenide (1/2)" ], "chemicalFormula": "CoAs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.358315197519522, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 188.45690643990656, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32011098666666626, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17389999999999972, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 249.0, 54.0, 72.0, 0.0, 40.0, 0.0 ], [ 54.0, 316.0, 60.0, 0.0, 10.0, 0.0 ], [ 72.0, 60.0, 264.0, 0.0, -16.0, 0.0 ], [ 0.0, 0.0, 0.0, 107.0, 0.0, 28.0 ], [ 40.0, 10.0, -16.0, 0.0, 72.0, 0.0 ], [ 0.0, 0.0, 0.0, 28.0, 0.0, 82.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.1, -0.5, -1.5, 0.0, -3.1, 0.0 ], [ -0.5, 3.4, -0.7, 0.0, -0.4, 0.0 ], [ -1.5, -0.7, 4.5, 0.0, 1.9, 0.0 ], [ 0.0, 0.0, 0.0, 10.2, 0.0, -3.4 ], [ -3.1, -0.4, 1.9, 0.0, 16.2, 0.0 ], [ 0.0, 0.0, 0.0, -3.4, 0.0, 13.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 133.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 95.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.77, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Co4As8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.54617854, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2715.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27153", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27153" }, { "name": "ICSD", "value": "2339" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27153" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium bromide" ], "chemicalFormula": "UBr4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.805758331446757, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 385.36730866937944, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3255495539999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39999997, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U2Br8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.87629037, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27153.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2716", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2716" }, { "name": "ICSD", "value": "240194" }, { "name": "ICSD", "value": "160325" }, { "name": "ICSD", "value": "160327" }, { "name": "ICSD", "value": "166370" }, { "name": "ICSD", "value": "155028" }, { "name": "ICSD", "value": "166010" }, { "name": "ICSD", "value": "156443" }, { "name": "ICSD", "value": "150943" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2716" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium nickel (1/1) - R", "Nickel titanium (1/1) - martensite R-phase", "Nickel titanium (1/1) - R", "Titanium nickel (1/1)", "Titanium nickel (1/1) - R phase" ], "chemicalFormula": "TiNi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.5270471483709365, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 243.9892325786906, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3690835155555558, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.028767070277777584, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0017061444444444445, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3", "name": "Space Group" }, { "scalars": 147, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 209.0, 130.0, 124.0, -2.0, 6.0, 0.0 ], [ 130.0, 209.0, 124.0, 2.0, -6.0, 0.0 ], [ 124.0, 124.0, 194.0, 0.0, 0.0, 0.0 ], [ -2.0, 2.0, 0.0, 36.0, 0.0, -6.0 ], [ 6.0, -6.0, 0.0, 0.0, 36.0, -2.0 ], [ 0.0, 0.0, 0.0, -6.0, -2.0, 40.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.2, -3.7, -3.5, 0.8, -2.2, -0.0 ], [ -3.7, 9.2, -3.5, -0.8, 2.2, -0.0 ], [ -3.5, -3.5, 9.6, 0.0, 0.0, 0.0 ], [ 0.8, -0.8, -0.0, 28.3, -0.0, 4.3 ], [ -2.2, 2.2, 0.0, -0.0, 28.3, 1.7 ], [ -0.0, -0.0, 0.0, 4.3, 1.7, 25.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 152.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 151.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 152.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti9Ni9", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -129.72097552, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2716.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27160", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27160" }, { "name": "ICSD", "value": "2398" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27160" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Di-mue-chloro-bis(tetrachlorotungsten(V))" ], "chemicalFormula": "WCl5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1584132249472883, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1139.1078956954009, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3194393557722226, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01696618236110936, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666666111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "W6Cl30", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -162.86999165, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27160.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27161", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27161" }, { "name": "ICSD", "value": "2404" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27161" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc iodide" ], "chemicalFormula": "ZnI2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.047196012411198, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2095.5696221321023, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6174466531250001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9076000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/acd", "name": "Space Group" }, { "scalars": 142, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Zn16I32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.60201535, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27161.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27162", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27162" }, { "name": "ICSD", "value": "2407" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27162" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt Scandium (1:3)" ], "chemicalFormula": "Sc3Co", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9597972768779623, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 650.1625539886516, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22127343687499934, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4375e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sc24Co8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -215.89312346, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27162.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27163", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27163" }, { "name": "ICSD", "value": "2411" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27163" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nonasilver gallium selenide - beta" ], "chemicalFormula": "Ga(Ag3Se2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.929542061167266, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1451.4949196641044, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17670536978515594, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ga4Ag36Se24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -209.12291248, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27163.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27164", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27164" }, { "name": "ICSD", "value": "2413" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27164" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron phosphide (1/4)" ], "chemicalFormula": "FeP4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.117534642797469, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 434.9185198310265, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3732249678095248, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 8.409816667231951e-05, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0765000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 248.0, 79.0, 82.0, 0.0, 10.0, 0.0 ], [ 79.0, 260.0, 78.0, 0.0, -15.0, 0.0 ], [ 82.0, 78.0, 254.0, 0.0, 2.0, 0.0 ], [ 0.0, 0.0, 0.0, 133.0, 0.0, -22.0 ], [ 10.0, -15.0, 2.0, 0.0, 131.0, 0.0 ], [ 0.0, 0.0, 0.0, -22.0, 0.0, 137.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.8, -1.1, -1.2, 0.0, -0.5, 0.0 ], [ -1.1, 4.5, -1.0, 0.0, 0.6, 0.0 ], [ -1.2, -1.0, 4.6, 0.0, -0.1, 0.0 ], [ 0.0, 0.0, 0.0, 7.7, 0.0, 1.2 ], [ -0.5, 0.6, -0.1, 0.0, 7.7, 0.0 ], [ 0.0, 0.0, 0.0, 1.2, 0.0, 7.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe6P24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -191.6872783, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27164.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27165", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27165" }, { "name": "ICSD", "value": "2416" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27165" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium nickel (8:21)" ], "chemicalFormula": "Hf8Ni21", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.456964072511084, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 385.6024061292434, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4976902017241381, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03982075394827511, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Hf8Ni21", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -215.3854726, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27165.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27166", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27166" }, { "name": "ICSD", "value": "2417" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27166" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium nickel (3:7)" ], "chemicalFormula": "Hf3Ni7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.56595370029562, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 271.72986205684975, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5031761439999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.032387523599999746, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Hf6Ni14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -150.66787711, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27166.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27167", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27167" }, { "name": "ICSD", "value": "2419" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27167" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ditin trifluoride iodide" ], "chemicalFormula": "Sn2IF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.846049337612427, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 288.73735177601, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0664839047616663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4355999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C222_1", "name": "Space Group" }, { "scalars": 20, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn4I2F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.39748786, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27167.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27169", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27169" }, { "name": "ICSD", "value": "2462" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27169" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tecto-pentatantalate" ], "chemicalFormula": "KTa5O13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.223569157989848, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1059.1209622218312, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.315743043618421, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1482, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Ta20O52", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -713.58910821, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27169.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2717", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2717" }, { "name": "ICSD", "value": "2778" }, { "name": "ICSD", "value": "647170" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2717" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium nickel (2/7)", "Nickel zirconium (7/2)" ], "chemicalFormula": "Zr2Ni7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.441841132731769, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 233.40897212088336, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4291802416666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Zr4Ni14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -122.80086953, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2717.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27171", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27171" }, { "name": "ICSD", "value": "2490" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27171" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury heptathiodiphosphate" ], "chemicalFormula": "Hg2P2S7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.150620940127612, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 275.0811406223747, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5984634740570892, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7973, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2", "name": "Space Group" }, { "scalars": 5, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg2P2S7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.25177173, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27171.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27172", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27172" }, { "name": "ICSD", "value": "2491" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27172" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricesium nonachlorodiindate" ], "chemicalFormula": "Cs3In2Cl9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3588683831633945, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 936.7698525633309, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.939690753167143, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4583999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs6In4Cl18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.90059895, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27172.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27173", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27173" }, { "name": "ICSD", "value": "2492" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27173" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ruthenium phosphide (1/4)" ], "chemicalFormula": "P4Ru", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.736393749146105, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 236.61243417693936, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4535073574761905, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2576999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3333333333333332e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "P12Ru3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -99.46535976, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27173.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27175", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27175" }, { "name": "ICSD", "value": "2521" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27175" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium oxide fluoride" ], "chemicalFormula": "InOF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.288036387832791, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 158.25288331718332, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4074559524800008, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7761000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fddd", "name": "Space Group" }, { "scalars": 70, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In4O4F4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.3908744, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27175.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27176", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27176" }, { "name": "ICSD", "value": "2552" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27176" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium trichloromanganate(II)" ], "chemicalFormula": "NaMnCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5464627617370574, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 240.34549598541284, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7295853692318617, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007620565999999052, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2823, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9999999900000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2Mn2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.76335632, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27176.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27178", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27178" }, { "name": "ICSD", "value": "2564" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27178" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury hexathioduo-diphosphate" ], "chemicalFormula": "HgPS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.241494321008127, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 256.63416702178483, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5871780760565478, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7549, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg2P2S6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.07603574, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27178.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27179", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27179" }, { "name": "ICSD", "value": "2590" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27179" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium tribromochromate(II)" ], "chemicalFormula": "CsCrBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.164932601960479, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 338.58282795842183, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1443426459999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05936669733333311, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.79999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Cr2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.2058555, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27179.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2718", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2718" }, { "name": "ICSD", "value": "30816" }, { "name": "ICSD", "value": "30814" }, { "name": "ICSD", "value": "30815" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2718" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexacyanobenzene" ], "chemicalFormula": "C2N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.1006501348148803, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1376.9419686258627, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36828665212333234, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36828665212333256, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1235, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "C48N24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -607.16542545, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2718.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27180", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27180" }, { "name": "ICSD", "value": "2591" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27180" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium sulfide bromide" ], "chemicalFormula": "NdSBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.89017846401285, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 348.00229940010064, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2389326246875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6374999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nd4S4Br4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.30796826, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27180.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27181", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27181" }, { "name": "ICSD", "value": "2607" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27181" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetrachloroaurate" ], "chemicalFormula": "KAuCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3682414000435923, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 745.1713506187501, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3066559634233332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4392, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pc", "name": "Space Group" }, { "scalars": 7, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Au4Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.91382299, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27181.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27182", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27182" }, { "name": "ICSD", "value": "2610" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27182" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gadolinium bromide" ], "chemicalFormula": "GdBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.080105531577128, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 323.1146087063123, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9198937950000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1414, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.72965295, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Gd2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.33256953, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27182.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27184", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27184" }, { "name": "ICSD", "value": "2641" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27184" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexalead decaborate" ], "chemicalFormula": "B10(Pb2O7)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.821577840450019, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 481.28240844504774, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4751226387274774, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.259, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "B10Pb6O21", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -269.46366008, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27184.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27185", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27185" }, { "name": "ICSD", "value": "2711" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27185" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium hexathorium fluoride - alpha" ], "chemicalFormula": "KTh6F25", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.127003972806725, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 516.641304690739, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.438775441710938, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003732918214285341, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0883, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K1Th6F25", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -223.1250327, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27185.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27187", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27187" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27187" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Be2TlF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.266620570871521, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 494.1189528322989, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2196206454312497, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9163, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Be8Tl4F20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -170.74249429, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27187.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27189", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27189" }, { "name": "ICSD", "value": "2767" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27189" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dodecachloropentasilane tetrachlorosilicate" ], "chemicalFormula": "Si3Cl8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5978802534304153, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1529.2257031538397, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5502078457800004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014701385227272379, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7516, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43c", "name": "Space Group" }, { "scalars": 219, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Si12Cl32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -173.43677435, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27189.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2719", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2719" }, { "name": "ICSD", "value": "68306" }, { "name": "ICSD", "value": "68651" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2719" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium boride (1/4)", "Dysprosium boride" ], "chemicalFormula": "DyB4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.741323921993448, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 202.71740311876147, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6012903923333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy4B16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.27891606, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2719.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27191", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27191" }, { "name": "ICSD", "value": "2774" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27191" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium sulfide (9/2)" ], "chemicalFormula": "Zr9S2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.3239106848463065, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 929.6901597864285, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7308448077840911, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5909090909090908e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Zr36S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -367.63398651, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27191.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27192", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27192" }, { "name": "ICSD", "value": "2801" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27192" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium pentafluorodiberyllate" ], "chemicalFormula": "CsBe2F5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1216986141297545, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 523.2571415385146, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.49997758386875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 7.180899999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.022945471875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_132", "name": "Space Group" }, { "scalars": 213, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "432", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs4Be8F20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -173.66954272, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27192.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27193", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27193" }, { "name": "ICSD", "value": "2825" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27193" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Rubidium iodate(V) - alpha" ], "chemicalFormula": "RbIO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.364069582021506, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 99.07158701025777, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3886900907500006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1835000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 0.6074, -0.126345 ], [ -0.126345, 0.126345, 0.0, 0.6074, 0.0, 0.0 ], [ 0.35331, 0.35331, 0.95213, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.95213, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Rb1I1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.12758622, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27193.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27194", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27194" }, { "name": "ICSD", "value": "2831" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27194" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tin iodide" ], "chemicalFormula": "SnI2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.969529141210315, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 373.4250355129278, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4953099444444441, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7061000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.0, 5.0, 6.0, 0.0, -2.0, 0.0 ], [ 5.0, 26.0, 8.0, 0.0, -3.0, 0.0 ], [ 6.0, 8.0, 20.0, 0.0, -2.0, 0.0 ], [ 0.0, 0.0, 0.0, 2.0, 0.0, -4.0 ], [ -2.0, -3.0, -2.0, 0.0, 9.0, 0.0 ], [ 0.0, 0.0, 0.0, -4.0, 0.0, 3.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 99.6, -10.2, -24.9, 0.0, 7.7, 0.0 ], [ -10.2, 45.0, -13.6, 0.0, 8.4, 0.0 ], [ -24.9, -13.6, 64.0, 0.0, 6.2, 0.0 ], [ -0.0, -0.0, -0.0, -765.3, -0.0, -798.9 ], [ 7.7, 8.4, 6.2, 0.0, 112.3, 0.0 ], [ -0.0, -0.0, -0.0, -798.9, -0.0, -537.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.51, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -9.62, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sn3I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.60084123, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27194.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27195", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27195" }, { "name": "ICSD", "value": "2839" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27195" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibismuth tetraindium sulfide" ], "chemicalFormula": "In4Bi2S9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.214146967529776, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 742.5513104060924, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8809303364375012, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006080858333337602, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6314000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In8Bi4S18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.09060374, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27195.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27197", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27197" }, { "name": "ICSD", "value": "2887" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27197" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasodium diarsenate(V)" ], "chemicalFormula": "Na4As2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.018641084413377, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 389.24500184286717, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0320442914423085, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1898, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5384615384615385e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8As4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.23355054, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27197.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27198", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27198" }, { "name": "ICSD", "value": "297" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27198" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium dinitrate(V)" ], "chemicalFormula": "Cd(NO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.281665774024864, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 957.0406425696716, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0943165858066664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4581, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pca2_1", "name": "Space Group" }, { "scalars": 29, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cd8N16O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -416.54058616, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27198.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27199", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27199" }, { "name": "ICSD", "value": "2897" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27199" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold(III) selenide bromide" ], "chemicalFormula": "AuSeBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.970284681354026, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 678.1593993561771, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1568101953645833, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6295, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Au8Se8Br8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.90535406, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27199.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2720", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2720" }, { "name": "ICSD", "value": "645729" }, { "name": "ICSD", "value": "105279" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2720" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium platinum (1/2)" ], "chemicalFormula": "NdPt2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.887498904564435, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.21527053809352, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0479864799999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd2Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.04081355, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2720.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27200", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27200" }, { "name": "ICSD", "value": "301" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27200" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tridecaborane(19)" ], "chemicalFormula": "B13H19", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.8475502485339367, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1251.5027654509956, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.14422940704520837, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02663560140625254, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.767, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "B52H76", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -611.96473322, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27200.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27202", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27202" }, { "name": "ICSD", "value": "4003" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27202" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thiononborane(8)" ], "chemicalFormula": "B9H8S", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.08936706484253, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 837.9315040499896, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19878935127902825, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018574149655583128, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.156, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4305555555555555e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "B36H32S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -372.26903796, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27202.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27205", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27205" }, { "name": "ICSD", "value": "4031" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27205" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium tetrachlorothallate" ], "chemicalFormula": "TlCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.468099696957877, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 409.2375982533095, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.21274596884, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2405, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tl4Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.05059272, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27205.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27207", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27207" }, { "name": "ICSD", "value": "4035" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27207" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dipotassium magnesium chloride" ], "chemicalFormula": "K2MgCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0548250098078684, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 197.43396142893886, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.255744766862857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7652, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 41.0, 9.0, 13.0, 0.0, 0.0, 0.0 ], [ 9.0, 41.0, 13.0, 0.0, 0.0, 0.0 ], [ 13.0, 13.0, 41.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 27.9, -3.5, -8.0, 0.0, 0.0, 0.0 ], [ -3.5, 27.9, -8.0, 0.0, 0.0, 0.0 ], [ -8.0, -8.0, 29.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 123.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 123.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 87.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K2Mg1Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.59699547, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27207.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27208", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27208" }, { "name": "ICSD", "value": "4036" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27208" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium magnesium chloride" ], "chemicalFormula": "RbMgCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.668990456486694, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 537.8741839912263, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2780109234560006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7503, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2500000000000002e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4Mg4Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.84226141, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27208.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27209", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27209" }, { "name": "ICSD", "value": "4046" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27209" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetrafluorothallate" ], "chemicalFormula": "KTlF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.241142748809737, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 607.3114783255627, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5200908330155554, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3067, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P3_1", "name": "Space Group" }, { "scalars": 144, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K6Tl6F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -145.6100726, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27209.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2721", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2721" }, { "name": "ICSD", "value": "621706" }, { "name": "ICSD", "value": "154587" }, { "name": "ICSD", "value": "96197" }, { "name": "ICSD", "value": "160206" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2721" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium oxide", "Dicerium trioxide - A", "Cerium oxide - A" ], "chemicalFormula": "Ce2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.062916268297294, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 77.16911845523131, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.7348831907499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03964728999998535, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39999998, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce2O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.25473483, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2721.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27210", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27210" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27210" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "RbTlF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.254011623364861, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 462.503266604806, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.520338182876667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7647, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4Tl4F16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.54520289, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27210.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27211", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27211" }, { "name": "ICSD", "value": "4049" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27211" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium 13-fluorotetraantimonate(III)" ], "chemicalFormula": "KSb4F13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.167445474386455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 308.05244513094453, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.778516464470555, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6612, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K1Sb4F13", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.076658, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27211.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27212", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27212" }, { "name": "ICSD", "value": "4050" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27212" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrafluoroiodine(V) mue-fluoro-bis(pentafluoroantimonate)" ], "chemicalFormula": "Sb2IF15", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5211155106147194, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1236.3332764309814, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4095572532138894, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8902, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb8I4F60", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -297.79200386, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27212.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27213", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27213" }, { "name": "ICSD", "value": "4069" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27213" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Digold(III) bromide" ], "chemicalFormula": "AuBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.846093490642567, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1197.0413054411572, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15746390062499982, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7908000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Au8Br24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.32899538, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27213.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27214", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27214" }, { "name": "ICSD", "value": "4071" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27214" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium tribromostannate(II)" ], "chemicalFormula": "CsSnBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.000913064899416, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 203.92054103685368, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2476993999999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6021999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs1Sn1Br3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.99072169, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27214.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27215", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27215" }, { "name": "ICSD", "value": "4073" }, { "name": "ICSD", "value": "23892" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27215" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium(II) iodide", "Chromium(II) iodide - beta - Fe-doped" ], "chemicalFormula": "CrI2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.469786792759855, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 113.6074704906499, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.30246918666666645, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01529999999999987, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr1I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.5840813, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27215.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27218", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27218" }, { "name": "ICSD", "value": "321" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27218" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bis(difluorobromine(III)) hexafluorogermanate" ], "chemicalFormula": "Ge(BrF5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2371402664509112, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 433.38550255789767, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8299417009153844, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9048000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.692307692307692e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ge2Br4F20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.75103843, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27218.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27219", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27219" }, { "name": "ICSD", "value": "4122" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27219" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium catena-tetraoxodiantimonate(III)" ], "chemicalFormula": "Mg(SbO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.915017454719134, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 448.42513561238326, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1872477471428575, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5511, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0714285714285714e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mbc", "name": "Space Group" }, { "scalars": 135, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg4Sb8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -168.3437604, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27219.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27220", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27220" }, { "name": "ICSD", "value": "4124" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27220" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Decathallium diantimony(V) oxide" ], "chemicalFormula": "Tl5SbO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.562066344534548, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 949.2836853072785, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2680949821590901, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4702000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl20Sb4O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -204.29242231, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27220.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27221", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27221" }, { "name": "ICSD", "value": "4136" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27221" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicalcium heptahafnium oxide" ], "chemicalFormula": "Ca2Hf7O16", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.51609469271843, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 309.1688643000059, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.9574733293999986, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0018948594999947943, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3157000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2Hf7O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -240.34456232, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27221.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27226", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27226" }, { "name": "ICSD", "value": "4202" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27226" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Magnesium dicopper oxide" ], "chemicalFormula": "MgCu2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.33229453096283, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 124.18799762015142, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5999777039583343, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05929443083333119, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 286.0, 68.0, 62.0, 0.0, 0.0, 0.0 ], [ 68.0, 146.0, 47.0, 0.0, 0.0, 0.0 ], [ 62.0, 47.0, 117.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 31.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 51.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 76.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.2, -1.4, -1.6, 0.0, 0.0, 0.0 ], [ -1.4, 8.3, -2.5, 0.0, 0.0, 0.0 ], [ -1.6, -2.5, 10.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 32.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 19.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 13.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 93.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.98, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mg2Cu4O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.18159943, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27226.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27227", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27227" }, { "name": "ICSD", "value": "4204" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27227" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium trisilver oxide" ], "chemicalFormula": "LiAg3O2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.82070420900317, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 176.5269591946067, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8181151379166666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7277999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li2Ag6O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.55845533, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27227.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27228", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27228" }, { "name": "ICSD", "value": "4230" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27228" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium disilicate" ], "chemicalFormula": "Tl6Si2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.682959742352362, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 692.9762119199818, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.915826886583333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5876000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3", "name": "Space Group" }, { "scalars": 147, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl12Si4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.84210326, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27228.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27229", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27229" }, { "name": "ICSD", "value": "341" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27229" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaantimony heptaoxide bis(sulfate(VI))" ], "chemicalFormula": "Sb6S2O15", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.843251083131877, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 709.4937024029642, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.887570253777174, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2471999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ccc2", "name": "Space Group" }, { "scalars": 37, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb12S4O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -277.17499834, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27229.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2723", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2723" }, { "name": "ICSD", "value": "84577" }, { "name": "ICSD", "value": "640887" }, { "name": "ICSD", "value": "81028" }, { "name": "ICSD", "value": "56009" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2723" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iridium(IV) oxide", "Iridium oxide (1/2)" ], "chemicalFormula": "IrO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.302269208469573, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 65.88394874263787, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2590761891666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 605.0, 193.0, 193.0, 0.0, 0.0, 0.0 ], [ 193.0, 311.0, 246.0, 0.0, 0.0, 0.0 ], [ 193.0, 246.0, 311.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 208.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 108.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 108.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 2.1, -0.7, -0.7, 0.0, 0.0, 0.0 ], [ -0.7, 8.9, -6.6, 0.0, 0.0, 0.0 ], [ -0.7, -6.6, 8.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 270.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 104.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 264.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 277.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.59, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ir2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.22052079, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2723.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27230", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27230" }, { "name": "ICSD", "value": "4297" }, { "name": "ICSD", "value": "32581" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27230" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dioxodiarsenic sulfate", "Arsenic dioxide sulfate" ], "chemicalFormula": "As2SO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.231711323602782, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 285.5894963480081, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7753247557291667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.407900000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12", "name": "Space Group" }, { "scalars": 18, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "As4S2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.31581992, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27230.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27231", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27231" }, { "name": "ICSD", "value": "4317" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27231" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium trioxotellurate(IV)" ], "chemicalFormula": "Li2TeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5623438560581744, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 353.2946392289268, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0326705218749996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6614, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li8Te4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.42345271, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27231.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27233", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27233" }, { "name": "ICSD", "value": "344" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27233" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium strontium (1/1)" ], "chemicalFormula": "SrAl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9233493761624922, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2083.0935014859465, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1713336674999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029076610067565678, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.59375e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_13", "name": "Space Group" }, { "scalars": 198, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sr32Al32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -184.78786736, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27233.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27234", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27234" }, { "name": "ICSD", "value": "4327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27234" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper bis(iodate(V)) - alpha" ], "chemicalFormula": "Cu(IO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.979323757743579, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 275.6944603371384, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8343551825000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00023427722222280067, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32699999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11111114444444443, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu2I4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.09110997, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27234.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27235", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27235" }, { "name": "ICSD", "value": "6019" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27235" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hydrazinium fluoride" ], "chemicalFormula": "H5N2F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4646133276842614, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 472.1166758563827, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.82667302550625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14623594792666683, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4604, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H40N16F8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -321.10049616, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27235.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27236", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27236" }, { "name": "ICSD", "value": "6031" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27236" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diiodine undecafluorodiantimonate" ], "chemicalFormula": "Sb2I2F11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7071599146423604, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 316.3762977238016, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2816296538726664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016786697954166208, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06666666666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2", "name": "Space Group" }, { "scalars": 5, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb2I2F11", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.13727392, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27236.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27238", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27238" }, { "name": "ICSD", "value": "6034" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27238" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trifluoroxenon(IV) hexafluoroantimonate" ], "chemicalFormula": "SbXeF9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6281374615011024, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 776.3020608800686, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8192684421100003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00044137159090862355, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1416, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb4Xe4F36", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -147.82793799, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27238.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2724", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2724" }, { "name": "ICSD", "value": "651619" }, { "name": "ICSD", "value": "651620" }, { "name": "ICSD", "value": "52333" }, { "name": "ICSD", "value": "43602" }, { "name": "ICSD", "value": "43636" }, { "name": "ICSD", "value": "52437" }, { "name": "ICSD", "value": "651607" }, { "name": "ICSD", "value": "601433" }, { "name": "ICSD", "value": "651610" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2724" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium antimonide (1/1)", "Terbium antimonide" ], "chemicalFormula": "TbSb", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.71323107395947, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.42719889503424, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.149710298333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.06e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb1Sb1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.05038854, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2724.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27240", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27240" }, { "name": "ICSD", "value": "6057" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27240" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Di-mue-chloro-bis(tetrachlorouranium(V))" ], "chemicalFormula": "UCl5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.081365723253013, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 447.601332101043, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1089084043833335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007639366666669645, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33089999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.166666675, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "U2Cl10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.43408721, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27240.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27241", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27241" }, { "name": "ICSD", "value": "6059" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27241" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium pentachloroantimonate(III)" ], "chemicalFormula": "K2SbCl5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.516518221209655, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 995.6473088294132, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.814597277975, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2507, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Sb4Cl20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.43258339, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27241.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27243", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27243" }, { "name": "ICSD", "value": "6063" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27243" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Potassium tetrabromoplatinate(II)" ], "chemicalFormula": "K2PtBr4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9069295987936865, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 251.99529593073652, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1440042728571425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005745097142857425, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4677000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 21.0, 6.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 23.0, 3.0, 0.0, 0.0, 0.0 ], [ 6.0, 3.0, 23.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 4.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 54.5, -12.7, -12.7, 0.0, 0.0, 0.0 ], [ -12.7, 47.3, -2.6, 0.0, 0.0, 0.0 ], [ -12.7, -2.6, 47.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 239.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 230.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 230.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.66, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K2Pt1Br4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.77671542, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27243.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27245", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27245" }, { "name": "ICSD", "value": "6081" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27245" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribromocyclo-trithiaboron" ], "chemicalFormula": "BSBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0452186103488947, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1196.2396646817124, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7366572213541668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6628000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "B12S12Br12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -167.78317888, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27245.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27246", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27246" }, { "name": "ICSD", "value": "6082" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27246" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium sulfide bromide" ], "chemicalFormula": "LuSBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.689022693088209, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 203.22716566861064, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.234766306354166, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9978, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu2S2Br2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.64766545, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27246.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27247", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27247" }, { "name": "ICSD", "value": "6116" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27247" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium tetraoxoniobate" ], "chemicalFormula": "Na3NbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6795312029427123, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 407.7382307535177, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5274714634375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7688999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na12Nb4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -204.82915983, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27247.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27249", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27249" }, { "name": "ICSD", "value": "6179" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27249" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper carbonate" ], "chemicalFormula": "CuCO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5602423945283648, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 57.62745835664991, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2933718024999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.161194553499997, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18589214, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cm", "name": "Space Group" }, { "scalars": 8, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu1C1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.4908587, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27249.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2725", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2725" }, { "name": "ICSD", "value": "104568" }, { "name": "ICSD", "value": "104569" }, { "name": "ICSD", "value": "641083" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2725" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iridium terbium (2/1)" ], "chemicalFormula": "TbIr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 16.460100515434846, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.63108614290563, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8029735722222213, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb2Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.53734212, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2725.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27250", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27250" }, { "name": "ICSD", "value": "365" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27250" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium technetate(VII)" ], "chemicalFormula": "CsTcO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6795229966798098, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 532.3494333841734, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.192313541666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4143999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs4Tc4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.20454816, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27250.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27251", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27251" }, { "name": "ICSD", "value": "6239" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27251" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibismuth tellurate(VI)" ], "chemicalFormula": "Bi2TeO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.500855613282727, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 250.6408176097438, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.635313506388889, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4566999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi4Te2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.04998688, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27251.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27252", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27252" }, { "name": "ICSD", "value": "8009" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27252" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium cadmium iodide" ], "chemicalFormula": "TlCdI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.955838502192728, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 777.8845579685606, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6117485719999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016766175377778136, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1764, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl4Cd4I12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.58792404, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27252.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27253", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27253" }, { "name": "ICSD", "value": "8014" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27253" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Gold(III) oxide" ], "chemicalFormula": "Au2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.406696602557004, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 141.03307037476145, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4663048217499998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8199999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fdd2", "name": "Space Group" }, { "scalars": 43, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 176.0, 64.0, 66.0, 0.0, 0.0, 0.0 ], [ 64.0, 195.0, 61.0, 0.0, 0.0, 0.0 ], [ 66.0, 61.0, 72.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 41.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 32.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 54.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 8.7, -0.5, -7.6, 0.0, 0.0, 0.0 ], [ -0.5, 7.0, -5.5, 0.0, 0.0, 0.0 ], [ -7.6, -5.5, 25.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 31.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 92.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 1.0, 0.83333 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.04343, 0.0 ], [ 0.0, 0.0, 0.0, 0.26242, 0.0, 0.0 ], [ 0.26023, 0.45717, 0.12969, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.305898, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Au4O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.15937365, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27253.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27254", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27254" }, { "name": "ICSD", "value": "8017" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27254" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium hexaoxoditellurate(IV,VI)" ], "chemicalFormula": "Ba(TeO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.847559824490492, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 277.4532091563283, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0127531074999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00044915708333270743, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7482000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Te4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -103.45166728, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27254.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27255", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27255" }, { "name": "ICSD", "value": "8028" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27255" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gallium disulfide telluride" ], "chemicalFormula": "Ga2TeS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.0837634002781895, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 269.32541570044646, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.833611194625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1978, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1md", "name": "Space Group" }, { "scalars": 109, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 55.0, 11.0, 12.0, -0.0, 0.0, 0.0 ], [ 11.0, 55.0, 12.0, 0.0, 0.0, 0.0 ], [ 12.0, 12.0, 46.0, 0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 19.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 19.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 13.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 19.8, -3.0, -4.3, 0.0, 0.0, 0.0 ], [ -3.0, 19.8, -4.3, -0.0, 0.0, 0.0 ], [ -4.3, -4.3, 23.8, -0.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 51.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 51.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 74.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ga4Te2S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.60193425, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27255.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27256", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27256" }, { "name": "ICSD", "value": "8033" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27256" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Antimony disulfate" ], "chemicalFormula": "Sb2(S2O7)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.022009540485757, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 848.2869815908488, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8658699395043101, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb4S12O42", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -344.08678983, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27256.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27257", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27257" }, { "name": "ICSD", "value": "8052" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27257" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Phosphorus bromide" ], "chemicalFormula": "PBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5165629907436644, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 714.4414740498376, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3912930676488098, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3243, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.0, 1.0, 2.0, 0.0, 0.0, 0.0 ], [ 1.0, 2.0, -0.0, 0.0, 0.0, 0.0 ], [ 2.0, -0.0, 5.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 916.6, -782.4, -419.1, 0.0, 0.0, 0.0 ], [ -782.4, 1228.0, 388.2, 0.0, 0.0, 0.0 ], [ -419.1, 388.2, 413.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1355.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 2311.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5736.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 5.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "P4Br12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.42959217, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27257.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27258", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27258" }, { "name": "ICSD", "value": "8058" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27258" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold phosphide (2/3)" ], "chemicalFormula": "P3Au2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.234013466820267, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 196.36613983465648, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11365488585714374, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "P6Au4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.66453537, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27258.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27259", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27259" }, { "name": "ICSD", "value": "8105" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27259" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium chromium(II) iodide" ], "chemicalFormula": "CsCrI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.595471354691637, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 408.7614027126954, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8181635419999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05336022999999912, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.79999991, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Cr2I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.28433122, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27259.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2726", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2726" }, { "name": "ICSD", "value": "400337" }, { "name": "ICSD", "value": "103113" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2726" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper strontium (5/1)" ], "chemicalFormula": "SrCu5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.972724799826833, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 96.53320200505641, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.06646393499999981, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019099999999999895, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 110.0, 63.0, 66.0, 0.0, 0.0, 0.0 ], [ 63.0, 110.0, 66.0, 0.0, 0.0, 0.0 ], [ 66.0, 66.0, 143.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 36.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 36.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 23.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 15.1, -6.2, -4.1, 0.0, 0.0, 0.0 ], [ -6.2, 15.1, -4.1, 0.0, 0.0, 0.0 ], [ -4.1, -4.1, 10.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 27.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 42.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 82.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 84.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr1Cu5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.57680213, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2726.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27260", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27260" }, { "name": "ICSD", "value": "8118" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27260" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium tetrachloroaluminate" ], "chemicalFormula": "CsAlCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.370326971356066, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 845.4241498421572, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2084592667566665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3868, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs4Al4Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.47908471, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27260.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27261", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27261" }, { "name": "ICSD", "value": "8156" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27261" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium iridium boride (7/12/12)" ], "chemicalFormula": "Ba7(BIr)12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.713152087014059, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 580.8504284624056, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.474111676774194, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.029036929032258064, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba7B12Ir12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -214.72603828, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27261.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27262", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27262" }, { "name": "ICSD", "value": "8158" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27262" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium zinc bismuth (9/4/9)" ], "chemicalFormula": "Ca9Zn4Bi9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.236436721611103, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1333.0039084494488, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.660649603409091, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca18Zn8Bi18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -145.11048785, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27262.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27263", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27263" }, { "name": "ICSD", "value": "8174" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27263" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium tetrabromomanganate(II)" ], "chemicalFormula": "Rb2MnBr4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.613334103609216, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 250.6844815762259, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3661591901970442, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012464953809522061, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1516, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7142856285714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Mn1Br4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.16924914, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27263.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27264", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27264" }, { "name": "ICSD", "value": "389" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27264" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium tetrafluorotitanate(III) - alpha" ], "chemicalFormula": "NaTiF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9500036014844015, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 330.6447149893086, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.472023533571111, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20199999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.166667425, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4Ti4F16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -142.9013139, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27264.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27265", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27265" }, { "name": "ICSD", "value": "8190" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27265" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold(III) chloride oxide" ], "chemicalFormula": "AuClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.689234252512202, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 370.0059090479042, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5945481776144447, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9779999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Au6Cl6O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.26974745, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27265.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27267", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27267" }, { "name": "ICSD", "value": "8197" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27267" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhenium phosphide (1/4)" ], "chemicalFormula": "ReP4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.464652249699571, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 637.2333734854685, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3269662159761907, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7559000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Re8P32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -285.59212498, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27267.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27271", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27271" }, { "name": "ICSD", "value": "8265" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27271" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium germanate *" ], "chemicalFormula": "Tl8Ge5O14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.515201701173817, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1132.7802486418125, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6723777341666675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2104, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3c", "name": "Space Group" }, { "scalars": 167, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl16Ge10O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -292.93385454, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27271.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27272", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27272" }, { "name": "ICSD", "value": "9026" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27272" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricalcium phosphide triiodide" ], "chemicalFormula": "Ca3PI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6682269804080403, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 963.1637450217794, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.527434205085034, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1548, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_132", "name": "Space Group" }, { "scalars": 214, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "432", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca12P4I12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.60199567, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27272.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27273", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27273" }, { "name": "ICSD", "value": "9042" }, { "name": "ICSD", "value": "35124" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27273" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Titanium oxide (9/17)" ], "chemicalFormula": "Ti9O17", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.152548278801614, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 562.0716338235366, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4650595942788467, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016363012499981622, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05427095769230769, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ti18O34", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -466.2796812, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27273.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27274", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27274" }, { "name": "ICSD", "value": "9071" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27274" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrakis(trifluoromethylarsenic)" ], "chemicalFormula": "AsCF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.567756324060062, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 744.6103175880978, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5013782414640005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49427688925000357, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3193, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/nmc", "name": "Space Group" }, { "scalars": 137, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "As8C8F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -205.21668596, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27274.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27275", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27275" }, { "name": "ICSD", "value": "9105" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27275" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium borate - alpha" ], "chemicalFormula": "Li3BO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0917980905062037, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 252.85875929422366, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5661917818452378, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.1473, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 179.0, 46.0, 38.0, -0.0, -21.0, 0.0 ], [ 46.0, 145.0, 49.0, 0.0, 0.0, 0.0 ], [ 38.0, 49.0, 93.0, 0.0, -3.0, 0.0 ], [ -0.0, 0.0, 0.0, 27.0, 0.0, 6.0 ], [ -21.0, 0.0, -3.0, 0.0, 40.0, -0.0 ], [ 0.0, 0.0, 0.0, 6.0, -0.0, 61.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.8, -1.5, -1.8, 0.0, 3.5, -0.0 ], [ -1.5, 8.7, -4.0, -0.0, -1.1, -0.0 ], [ -1.8, -4.0, 13.5, -0.0, -0.0, 0.0 ], [ 0.0, -0.0, -0.0, 38.6, -0.0, -4.0 ], [ 3.5, -1.1, -0.0, -0.0, 27.2, 0.0 ], [ -0.0, -0.0, 0.0, -4.0, 0.0, 16.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 45.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.92, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li12B4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -172.27259825, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27275.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27276", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27276" }, { "name": "ICSD", "value": "9106" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27276" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel silicide (31/12)" ], "chemicalFormula": "Si12Ni31", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.607029062126329, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 470.74721148343366, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4940019032558132, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P321", "name": "Space Group" }, { "scalars": 150, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 301.0, 163.0, 141.0, 2.0, 0.0, 0.0 ], [ 163.0, 301.0, 141.0, -2.0, 0.0, 0.0 ], [ 141.0, 141.0, 296.0, 0.0, 0.0, 0.0 ], [ 2.0, -2.0, 0.0, 60.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 60.0, 2.0 ], [ 0.0, 0.0, 0.0, 0.0, 2.0, 69.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.1, -2.1, -1.4, -0.2, 0.0, 0.0 ], [ -2.1, 5.1, -1.4, 0.2, 0.0, 0.0 ], [ -1.4, -1.4, 4.8, -0.0, 0.0, 0.0 ], [ -0.2, 0.2, -0.0, 16.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.7, -0.5 ], [ 0.0, 0.0, 0.0, 0.0, -0.5, 14.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 199.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 199.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 199.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 68.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Si12Ni31", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -265.43770161, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27276.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27277", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27277" }, { "name": "ICSD", "value": "9128" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27277" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Phosphorus(V) oxide trichloride" ], "chemicalFormula": "PCl3O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7261839389241522, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 590.0043838914779, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.574723083825048, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4528, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "P4Cl12O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.0943508, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27277.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27278", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27278" }, { "name": "ICSD", "value": "9130" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27278" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Oxonium dihydrogenduo-diphosphate(IV)" ], "chemicalFormula": "P(HO)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7485624612584432, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 752.1540283471188, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7418287343139143, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01586652945899214, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.7898000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pccn", "name": "Space Group" }, { "scalars": 56, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "P8H32O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -407.78830689, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27278.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2728", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2728" }, { "name": "ICSD", "value": "104496" }, { "name": "ICSD", "value": "640796" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2728" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iridium manganese (1/1)" ], "chemicalFormula": "MnIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.793712109128354, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 51.97138822187343, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1459389931896542, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02149999999999963, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6551776, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 574.0, 55.0, 175.0, 0.0, 0.0, 0.0 ], [ 55.0, 574.0, 175.0, 0.0, 0.0, 0.0 ], [ 175.0, 175.0, 442.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 215.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 215.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 125.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.0, 0.1, -0.8, 0.0, 0.0, 0.0 ], [ 0.1, 2.0, -0.8, 0.0, 0.0, 0.0 ], [ -0.8, -0.8, 2.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 4.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 267.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 183.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 267.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 175.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 267.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 190.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn2Ir2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.63556825, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2728.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27280", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27280" }, { "name": "ICSD", "value": "9136" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27280" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium tetrachloromanganate(II)" ], "chemicalFormula": "Na2MnCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4760186610868606, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 325.5726034007965, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8337787342027585, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011527624999998487, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0864000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7142856714285715, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4Mn2Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.27380333, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27280.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27281", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27281" }, { "name": "ICSD", "value": "74567" }, { "name": "ICSD", "value": "30223" }, { "name": "ICSD", "value": "27761" }, { "name": "ICSD", "value": "9138" }, { "name": "ICSD", "value": "35155" }, { "name": "ICSD", "value": "35156" }, { "name": "ICSD", "value": "159510" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27281" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium hydroxide hydrate" ], "chemicalFormula": "LiH3O2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4668118931054648, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 95.01180704026896, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.620440865559999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.741, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li2H6O4", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.63437319, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27281.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27283", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27283" }, { "name": "ICSD", "value": "417" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27283" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium pentachlorodiplumbate(II)" ], "chemicalFormula": "TlPb2Cl5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.652094645265513, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 935.4897736917059, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.505176176725, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4637, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl4Pb8Cl20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.31063743, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27283.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27286", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27286" }, { "name": "ICSD", "value": "9288" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27286" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium hexasilver oxide" ], "chemicalFormula": "Ba(Ag3O2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.926345689566692, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 813.7182080336955, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8436080718181813, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0629999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnna", "name": "Space Group" }, { "scalars": 52, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Ag24O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -180.51939682, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27286.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27288", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27288" }, { "name": "ICSD", "value": "9303" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27288" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Fluoroxenon(II) hexafluororuthenate(V)" ], "chemicalFormula": "RuXeF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4170081503071015, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 710.1896094675158, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6536773137033336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9089, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333333138888889, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ru4Xe4F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -136.51822006, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27288.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2729", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2729" }, { "name": "ICSD", "value": "54605" }, { "name": "ICSD", "value": "105567" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2729" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Osmium tin (3/7)", "Osmium stannide (3/7)" ], "chemicalFormula": "Sn7Os3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.834728941412175, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 429.6389871116604, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021380979999999994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02138097999999733, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sn14Os6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -123.01084165, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2729.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27290", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27290" }, { "name": "ICSD", "value": "9305" }, { "name": "ICSD", "value": "260954" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27290" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Xenon(IV) trifluoride undecafluoro diantimonide", "Trifluoroxenon(IV) undecafluorodiantimonate" ], "chemicalFormula": "Sb2XeF14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.675517528567019, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 578.9975412349252, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.097206855685882, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb4Xe2F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.64925686, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27290.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27291", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27291" }, { "name": "ICSD", "value": "9309" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27291" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Protactinium(IV) tetrachloride" ], "chemicalFormula": "PaCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.488787935745712, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 275.85549828362883, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.325616027608, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01580000000000048, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pa2Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.28272285, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27291.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27292", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27292" }, { "name": "ICSD", "value": "9323" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27292" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimercury bis(hexafluoroarsenate)" ], "chemicalFormula": "Hg3As2F12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.2411410896636434, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 620.725143519142, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1573826887811767, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6234, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg6As4F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.89863955, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27292.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27293", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27293" }, { "name": "ICSD", "value": "9325" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27293" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrathallium hexabromomercurate" ], "chemicalFormula": "Tl4HgBr6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.557811524489556, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 758.4040506037974, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7646654090909092, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009663724090910097, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8287000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mnc", "name": "Space Group" }, { "scalars": 128, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl8Hg2Br12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.91186382, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27293.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27294", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27294" }, { "name": "ICSD", "value": "426" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27294" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricalcium arsenide tribromide" ], "chemicalFormula": "Ca3AsBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4007970916895687, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.3368598045648, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7936630549999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6656999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.142857142857142e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca3As1Br3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.09685661, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27294.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27295", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27295" }, { "name": "ICSD", "value": "9371" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27295" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "tetradecamagnesium pentagermanate" ], "chemicalFormula": "Mg14Ge5O24", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.946005360606949, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 915.2356287633917, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.814002879069767, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4454999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg28Ge10O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -536.04779073, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27295.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27296", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27296" }, { "name": "ICSD", "value": "9389" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27296" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Titanium zirconium oxide (2/1/1) - omega" ], "chemicalFormula": "ZrTi2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.354129881454458, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 125.89110442476368, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.243260923645833, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32381827374999617, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr2Ti4O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.1029765, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27296.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27297", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27297" }, { "name": "ICSD", "value": "9447" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27297" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhenium(VI) oxide tetrachloride" ], "chemicalFormula": "ReCl4O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0934333493280213, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1477.3382923908518, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3485463409233336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.647, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666666666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Re8Cl32O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -238.26702949, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27297.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27298", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27298" }, { "name": "ICSD", "value": "434" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27298" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium bismuth (11/10)" ], "chemicalFormula": "Ca11Bi10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.140489840933554, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1368.706033477232, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8103134354761905, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca22Bi20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -155.65785911, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27298.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2730", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2730" }, { "name": "ICSD", "value": "639232" }, { "name": "ICSD", "value": "639233" }, { "name": "ICSD", "value": "639234" }, { "name": "ICSD", "value": "639235" }, { "name": "ICSD", "value": "639236" }, { "name": "ICSD", "value": "639237" }, { "name": "ICSD", "value": "639238" }, { "name": "ICSD", "value": "639239" }, { "name": "ICSD", "value": "639240" }, { "name": "ICSD", "value": "639243" }, { "name": "ICSD", "value": "639244" }, { "name": "ICSD", "value": "639245" }, { "name": "ICSD", "value": "639248" }, { "name": "ICSD", "value": "600726" }, { "name": "ICSD", "value": "639255" }, { "name": "ICSD", "value": "639257" }, { "name": "ICSD", "value": "639258" }, { "name": "ICSD", "value": "639259" }, { "name": "ICSD", "value": "639261" }, { "name": "ICSD", "value": "639262" }, { "name": "ICSD", "value": "657056" }, { "name": "ICSD", "value": "162602" }, { "name": "ICSD", "value": "60203" }, { "name": "ICSD", "value": "604601" }, { "name": "ICSD", "value": "603712" }, { "name": "ICSD", "value": "43714" }, { "name": "ICSD", "value": "53955" }, { "name": "ICSD", "value": "31845" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2730" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Mercury telluride", "Coloradoite", "Mercury telluride - phase I", "Mercury telluride (1/1)" ], "chemicalFormula": "HgTe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.377921260830342, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.86528660535699, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16859844000000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 44.0, 33.0, 33.0, 0.0, 0.0, 0.0 ], [ 33.0, 44.0, 33.0, 0.0, 0.0, 0.0 ], [ 33.0, 33.0, 44.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 19.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 60.0, -25.4, -25.4, 0.0, 0.0, 0.0 ], [ -25.4, 60.0, -25.4, 0.0, 0.0, 0.0 ], [ -25.4, -25.4, 60.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 52.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 52.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 52.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.88, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hg1Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -3.78330246, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2730.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27300", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27300" }, { "name": "ICSD", "value": "9577" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27300" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium dibromoaurate(I) tetrabromoaurate" ], "chemicalFormula": "RbAuBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.752051067384404, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 364.91374183003535, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8703161940000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7293, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Au2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.95642512, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27300.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27301", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27301" }, { "name": "ICSD", "value": "9578" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27301" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium bis(dichloroaurate(I)) tetrachloroaurate" ], "chemicalFormula": "Rb3Au3Cl8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.251460613190276, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 883.4368462269385, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.382415239362857, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8124, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb6Au6Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.20676583, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27301.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27302", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27302" }, { "name": "ICSD", "value": "447" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27302" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium(II) chloride" ], "chemicalFormula": "TmCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.829333032688442, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 546.5654493130062, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.12169221259, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26894377847222195, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm8Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.82191917, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27302.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27303", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27303" }, { "name": "ICSD", "value": "9627" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27303" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium dioxotriargentate" ], "chemicalFormula": "NaAg3O2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.259435520386406, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 200.8707305208802, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7233994487499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6596, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ibam", "name": "Space Group" }, { "scalars": 72, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2Ag6O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.22985237, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27303.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27304", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27304" }, { "name": "ICSD", "value": "9679" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27304" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium hexachloromanganate(IV)" ], "chemicalFormula": "K2MnCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.364226376036658, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 242.91319298960028, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7999100045488123, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0996000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333333777777778, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Mn1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.07942921, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27304.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27307", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27307" }, { "name": "ICSD", "value": "9877" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27307" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium hexafluorozirconate - gamma" ], "chemicalFormula": "Na2ZrF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.294181852351307, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 506.4897595532339, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6531621707933337, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.251799999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8Zr4F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -210.30554576, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27307.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27308", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27308" }, { "name": "ICSD", "value": "9886" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27308" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Difluorobromine(III) hexafluoroantimonate" ], "chemicalFormula": "SbBrF8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4069204233909267, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 689.480881955742, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.102377420202, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6902, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pcca", "name": "Space Group" }, { "scalars": 54, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb4Br4F32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -152.56607853, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27308.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2731", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2731" }, { "name": "ICSD", "value": "98937" }, { "name": "ICSD", "value": "103994" }, { "name": "ICSD", "value": "103993" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2731" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium gallium (1/3)", "Gallium titanium (3/1)" ], "chemicalFormula": "TiGa3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.68428741823997, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 63.85396907581525, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37028916541666757, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 185.0, 82.0, 44.0, 0.0, 0.0, 0.0 ], [ 82.0, 185.0, 44.0, -0.0, 0.0, 0.0 ], [ 44.0, 44.0, 189.0, -0.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 72.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 72.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 108.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.9, -2.8, -1.0, -0.0, -0.0, 0.0 ], [ -2.8, 6.9, -1.0, 0.0, 0.0, -0.0 ], [ -1.0, -1.0, 5.7, 0.0, -0.0, -0.0 ], [ -0.0, 0.0, 0.0, 13.9, -0.0, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, 13.9, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, -0.0, 9.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 99.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti1Ga3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.47178359, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2731.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27310", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27310" }, { "name": "ICSD", "value": "9891" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27310" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium decafluorotristannate(II)" ], "chemicalFormula": "Na4Sn3F10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3503043445357212, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 632.506855005777, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7965506112882355, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5349, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8Sn6F20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -158.05390192, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27310.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27311", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27311" }, { "name": "ICSD", "value": "462" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27311" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum oxide carbide (2/2/2)" ], "chemicalFormula": "LaCO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.313412420157279, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 104.32835947550845, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1639990158333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05366403791666663, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0016000000000007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La2C2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.75296162, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27311.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27312", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27312" }, { "name": "ICSD", "value": "9897" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27312" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trifluoroselenium(IV) mue-fluoro-bis(pentafluoroniobate)" ], "chemicalFormula": "Nb2SeF14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.91370769157274, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1209.9109420700831, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.013410071044338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8422, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb8Se4F56", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -379.34886493, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27312.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27313", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27313" }, { "name": "ICSD", "value": "9898" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27313" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trifluoroselenium(IV) hexafluoroniobate" ], "chemicalFormula": "NbSeF9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9964286852749358, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 759.9968690103457, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8121451158457957, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.045, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3", "name": "Space Group" }, { "scalars": 146, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb4Se4F36", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -229.29627504, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27313.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27314", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27314" }, { "name": "ICSD", "value": "9899" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27314" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Difluorochlorine(III) hexafluoroantimonate" ], "chemicalFormula": "SbClF8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0830024363680653, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 333.0772645094877, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.054478540278, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1317000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb2Cl2F16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -74.57473406, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27314.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27315", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27315" }, { "name": "ICSD", "value": "9911" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27315" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium hexafluorotitanate" ], "chemicalFormula": "CaTiF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.319783815891919, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.54865182388772, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.994715800475833, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.609, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca1Ti1F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.37786582, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27315.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27316", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27316" }, { "name": "ICSD", "value": "9916" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27316" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium 21-fluorotetrazirconate" ], "chemicalFormula": "Rb5Zr4F21", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7013163039986288, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1068.828620186273, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.7928201431663333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.6715, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb10Zr8F42", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -365.27737895, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27316.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27317", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27317" }, { "name": "ICSD", "value": "9920" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27317" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Difluoroarsenic hexafluoroantimonate" ], "chemicalFormula": "SbAsF8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4605291290163285, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 334.6182816919321, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5785781589520003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8632, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb2As2F16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.86516559, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27317.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27318", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27318" }, { "name": "ICSD", "value": "9921" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27318" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibromine 16-fluorotriantimonate" ], "chemicalFormula": "Sb3(BrF8)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4712914027437627, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 793.1863438886783, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3459424654304764, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05600000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.047619047619047616, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb6Br4F32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -175.24922443, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27318.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27319", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27319" }, { "name": "ICSD", "value": "9966" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27319" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Scandium cobalt silicon (2/3/1)" ], "chemicalFormula": "Sc2Co3Si", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.990295862834882, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 163.438251596919, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6104257441666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.416666666666667e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 284.0, 80.0, 98.0, 0.0, 0.0, 0.0 ], [ 80.0, 284.0, 98.0, 0.0, -0.0, 0.0 ], [ 98.0, 98.0, 272.0, -0.0, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, 58.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, 58.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 102.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.2, -0.8, -1.2, -0.0, -0.0, -0.0 ], [ -0.8, 4.2, -1.2, -0.0, 0.0, -0.0 ], [ -1.2, -1.2, 4.6, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 17.2, -0.0, 0.0 ], [ -0.0, -0.0, 0.0, -0.0, 17.2, -0.0 ], [ -0.0, -0.0, 0.0, -0.0, -0.0, 9.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 155.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 155.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 155.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc4Co6Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.15823346, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27319.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2732", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2732" }, { "name": "ICSD", "value": "648000" }, { "name": "ICSD", "value": "603875" }, { "name": "ICSD", "value": "38356" }, { "name": "ICSD", "value": "647991" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2732" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium phosphide (2/1)" ], "chemicalFormula": "PRh2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.132699980518186, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 43.05301981226502, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7567048426984128, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "P1Rh2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.3737988, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2732.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27321", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27321" }, { "name": "ICSD", "value": "10004" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27321" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium copper sulfide (3/4/4)" ], "chemicalFormula": "Na3(CuS)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.800352725002701, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 394.4841025908413, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8670430732954544, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na6Cu8S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.45788411, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27321.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27322", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27322" }, { "name": "ICSD", "value": "10034" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27322" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diniobium tritellurium oxide" ], "chemicalFormula": "Nb2Te3O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.774582239032617, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 517.9290868165551, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.187547305234374, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5655, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12", "name": "Space Group" }, { "scalars": 18, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb4Te6O22", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -222.45132624, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27322.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2733", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2733" }, { "name": "ICSD", "value": "58001" }, { "name": "ICSD", "value": "58002" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2733" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium molybdenum (8/3)" ], "chemicalFormula": "Al8Mo3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.00374592473118, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 167.14826947118897, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.330632642727273, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 255.0, 104.0, 56.0, 0.0, 12.0, 0.0 ], [ 104.0, 251.0, 81.0, 0.0, 18.0, 0.0 ], [ 56.0, 81.0, 289.0, 0.0, -9.0, 0.0 ], [ 0.0, 0.0, 0.0, 121.0, 0.0, 19.0 ], [ 12.0, 18.0, -9.0, 0.0, 109.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.0, 0.0, 119.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.8, -1.8, -0.4, 0.0, -0.2, 0.0 ], [ -1.8, 5.2, -1.1, 0.0, -0.8, 0.0 ], [ -0.4, -1.1, 3.9, 0.0, 0.6, 0.0 ], [ 0.0, 0.0, 0.0, 8.4, 0.0, -1.3 ], [ -0.2, -0.8, 0.6, 0.0, 9.4, 0.0 ], [ 0.0, 0.0, 0.0, -1.3, 0.0, 8.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 104.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 141.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 101.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 142.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al8Mo3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.20785728, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2733.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27330", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27330" }, { "name": "ICSD", "value": "10104" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27330" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilanthanum decaoxodiosmate(II)" ], "chemicalFormula": "La3(OsO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.868736530858037, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.99160482772083, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8017969136666663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La3Os2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -121.57149809, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27330.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27331", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27331" }, { "name": "ICSD", "value": "10108" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27331" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium hexatelluroduo-digermanate" ], "chemicalFormula": "K3GeTe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.449708597571818, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1102.7581790931179, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8076429053571427, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0607000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.642857142857143e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K12Ge4Te12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.00066669, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27331.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27332", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27332" }, { "name": "ICSD", "value": "10136" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27332" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricesium manganese pentabromide" ], "chemicalFormula": "Cs3MnBr5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6824267527042216, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 769.4541637374389, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5241195934865905, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7134, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5555555944444444, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs6Mn2Br10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.1766903, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27332.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27333", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27333" }, { "name": "ICSD", "value": "10137" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27333" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trithallium cobalt pentachloride" ], "chemicalFormula": "Tl3CoCl5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.246992163912128, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 537.5939300710286, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2042864123666668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6109999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333333444444444, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl6Co2Cl10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.63605624, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27333.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27334", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27334" }, { "name": "ICSD", "value": "10138" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27334" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trithallium iron pentachloride" ], "chemicalFormula": "Tl3FeCl5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.171642249617087, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 543.4434299223283, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2391510551444442, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005568161111111802, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.44444446666666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl6Fe2Cl10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -65.96553698, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27334.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27335", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27335" }, { "name": "ICSD", "value": "10146" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27335" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium aluminium silicon" ], "chemicalFormula": "NaAlSi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0693951656263416, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 125.26980799680051, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09354265833333326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 81.0, 37.0, 19.0, 0.0, 0.0, 0.0 ], [ 37.0, 81.0, 19.0, 0.0, 0.0, 0.0 ], [ 19.0, 19.0, 65.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 23.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 19.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 16.0, -6.7, -2.7, 0.0, 0.0, 0.0 ], [ -6.7, 16.0, -2.7, 0.0, 0.0, 0.0 ], [ -2.7, -2.7, 16.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 44.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 44.1, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 52.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na2Al2Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.5336789, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27335.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27336", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27336" }, { "name": "ICSD", "value": "10184" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27336" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium tribromocuprate" ], "chemicalFormula": "CsCuBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.354763535077586, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 665.263573522375, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9412292674999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37320000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C222_1", "name": "Space Group" }, { "scalars": 20, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs4Cu4Br12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.19047179, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27336.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27337", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27337" }, { "name": "ICSD", "value": "10203" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27337" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Xenon difluoride dioxide" ], "chemicalFormula": "Xe(OF)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.547947527512585, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 188.4174231378139, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05593778202400017, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5317651905000003, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3643, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Xe2O4F4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.12727609, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27337.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27339", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27339" }, { "name": "ICSD", "value": "618" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27339" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diantimony tris(sulfate(VI))" ], "chemicalFormula": "Sb2(SO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7308953431613117, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 946.6054823731992, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9183974239522068, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.016299999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb8S12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -408.214104, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27339.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27340", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27340" }, { "name": "ICSD", "value": "10293" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27340" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhenium(IV) chloride - beta" ], "chemicalFormula": "ReCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6696231181073236, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 593.7267112143463, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0606684886080004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024855953499998584, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.400000005, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Re4Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.04882066, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27340.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27341", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27341" }, { "name": "ICSD", "value": "10294" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27341" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cyclo-triborazane" ], "chemicalFormula": "BH4N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.9123386498443744, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 630.1035413287076, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5498371896155549, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007719520138889102, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.9404, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "B12H48N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -370.66762277, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27341.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27342", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27342" }, { "name": "ICSD", "value": "10295" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27342" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentagermanium dodecafluoride" ], "chemicalFormula": "Ge5F12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.504833077842114, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 560.1857604682389, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5185634331929414, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3696, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ge10F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.95182199, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27342.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27343", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27343" }, { "name": "ICSD", "value": "10302" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27343" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bis(mue-oxodioxochlororhenium(VII))-mue-oxodioxohexachlor dirhenium(VI)" ], "chemicalFormula": "Re4Cl8O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6293789088998962, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 536.4260004156587, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.672391337968095, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.073008926777419e-05, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0174, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Re4Cl8O9", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -133.02400244, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27343.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27344", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27344" }, { "name": "ICSD", "value": "10315" }, { "name": "ICSD", "value": "161366" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27344" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Beryllium bis(boranate)", "Beryllium tetrahydridoborate" ], "chemicalFormula": "Be(BH4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.6033957249616481, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 851.965470300193, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22670229020848479, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.1859, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9.397727272727273e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1cd", "name": "Space Group" }, { "scalars": 110, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Be8B16H64", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -363.98617104, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27344.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27345", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27345" }, { "name": "ICSD", "value": "10319" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27345" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisodium bismuthate" ], "chemicalFormula": "Na3BiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.175754664879343, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 219.41411460341132, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7434984531249995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9645999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na6Bi2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.40429725, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27345.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27346", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27346" }, { "name": "ICSD", "value": "10321" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27346" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimercury bis(tetrachloroaluminate)" ], "chemicalFormula": "Al2Hg3Cl8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6668153103494356, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1701.5735513101195, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.504062186044615, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4917, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Al8Hg12Cl32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.96272433, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27346.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27349", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27349" }, { "name": "ICSD", "value": "10337" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27349" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trifluorosulfur(IV) tetrafluoroborate" ], "chemicalFormula": "BSF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.263450398109024, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 516.0800213230675, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6166952307287965, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9968, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "B4S4F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -174.54821257, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27349.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2735", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2735" }, { "name": "ICSD", "value": "647256" }, { "name": "ICSD", "value": "24621" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2735" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Protactinium oxide (1/1)" ], "chemicalFormula": "PaO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.628247983567377, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 30.100105148861147, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7979475656250017, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24298745999999838, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25175565, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pa1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.32701043, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2735.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27350", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27350" }, { "name": "ICSD", "value": "10339" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27350" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium tetrahydridoborate" ], "chemicalFormula": "U(BH4)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.702507183288678, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 730.9422822365942, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.24787631283745964, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09523809642857142, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_32_12", "name": "Space Group" }, { "scalars": 96, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "422", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U4B16H64", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -380.19853528, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27350.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27351", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27351" }, { "name": "ICSD", "value": "10353" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27351" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Di-mue-azido-bis(tetrachloroantimony)" ], "chemicalFormula": "SbN3Cl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.302548738079695, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 881.54064686306, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5741695675224996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18197534082625122, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8875, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb4N12Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -150.36202636, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27351.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27352", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27352" }, { "name": "ICSD", "value": "10359" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27352" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium tetraoxohexaargentate(I)" ], "chemicalFormula": "Sr(Ag3O2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.996669218285605, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 758.3511246014922, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8692205075, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8503000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnna", "name": "Space Group" }, { "scalars": 52, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4Ag24O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -180.67497947, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27352.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27353", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27353" }, { "name": "ICSD", "value": "10369" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27353" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrachloroantimony(V) mue-Fluoro-bis(chlorotetrafluoroantimonate)" ], "chemicalFormula": "SbCl2F3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8034220409694766, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1774.56900693285, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0508035122372217, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8671, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb12Cl24F36", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -278.3820361, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27353.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27354", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27354" }, { "name": "ICSD", "value": "630" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27354" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricesium tetrachloromercurate chloride" ], "chemicalFormula": "Cs3HgCl5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.680054159137582, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1401.6391121545723, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.878130697922222, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0401, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs12Hg4Cl20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.1718655, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27354.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27355", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27355" }, { "name": "ICSD", "value": "10416" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27355" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead oxide difluoride" ], "chemicalFormula": "Pb2OF2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.652768570871701, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 406.54052136708157, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2292194317260003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8476, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/nmc", "name": "Space Group" }, { "scalars": 137, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb8O4F8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.48288834, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27355.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27356", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27356" }, { "name": "ICSD", "value": "10436" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27356" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Arsenic arsenic(V) oxide" ], "chemicalFormula": "AsO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9540021868565485, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 359.2218259040225, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6010162545833329, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002175681874999391, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3566000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "As8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -143.42076125, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27356.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27358", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27358" }, { "name": "ICSD", "value": "10471" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27358" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Oxoselenium selenate" ], "chemicalFormula": "Se2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2650118200296094, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 484.0049105414561, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0352054447767867, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.885, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Se8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.56650612, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27358.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27359", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27359" }, { "name": "ICSD", "value": "10474" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27359" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium scandium(II) chloride" ], "chemicalFormula": "CsScCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.107606013788855, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 303.74440923501214, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.336128178956, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016686755333332748, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03180735, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Sc2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.25660157, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27359.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27360", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27360" }, { "name": "ICSD", "value": "10481" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27360" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth rhenate(V)" ], "chemicalFormula": "ReBiO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.186250089918522, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 166.00779577646966, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9375275349999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Re2Bi2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.76848064, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27360.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27361", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27361" }, { "name": "ICSD", "value": "10483" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27361" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium(IV) diselenide dichloride - LT" ], "chemicalFormula": "Nb(SeCl)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9844396549566747, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 268.16776530740117, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1531909447415003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008126300266666497, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.984, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb2Se4Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.73735474, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27361.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27362", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27362" }, { "name": "ICSD", "value": "10484" }, { "name": "ICSD", "value": "25631" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27362" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium(IV) dichloride persulfide", "Dichloroduo-dithioniobium(IV)" ], "chemicalFormula": "Nb(SCl)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0404442625084127, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 248.9815047114844, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5106720269290002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5101999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb2S4Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.21184206, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27362.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27363", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27363" }, { "name": "ICSD", "value": "10486" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27363" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Barium catena-triselenidovanadate(IV)" ], "chemicalFormula": "BaVSe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.483429203071337, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 257.494208572746, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.19990251715625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03625308200000088, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19887669, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 100.0, 190.0, 194.0, -0.0, -0.0, 0.0 ], [ 190.0, 100.0, 194.0, 0.0, -0.0, 0.0 ], [ 194.0, 194.0, 19.0, -0.0, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, -1.0, -0.0, -0.0 ], [ -0.0, 0.0, -0.0, -0.0, -1.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, -0.0, -45.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ -5.7, 5.5, 2.8, 0.0, -0.0, 0.0 ], [ 5.5, -5.7, 2.8, -0.0, -0.0, 0.0 ], [ 2.8, 2.8, -4.2, 0.0, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, -949.7, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, -949.7, -0.0 ], [ 0.0, 0.0, -0.0, 0.0, 0.0, -22.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 154.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 156.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 153.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": -33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.56, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 60.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba2V2Se6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.94512072, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27363.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27365", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27365" }, { "name": "ICSD", "value": "10505" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27365" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium bismuth selenide (1/1/3)" ], "chemicalFormula": "BaBiSe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.169071701063276, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1255.8199001251812, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.03516560065625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7321, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8Bi8Se24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -171.63031006, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27365.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27366", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27366" }, { "name": "ICSD", "value": "10508" }, { "name": "ICSD", "value": "167455" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27366" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium trichloroniccolate", "Potassium nickel trichloride" ], "chemicalFormula": "KNiCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.775235975694091, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 732.9110448302189, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4918688266226665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7022999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3cm", "name": "Space Group" }, { "scalars": 185, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K6Ni6Cl18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.581549, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27366.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27367", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27367" }, { "name": "ICSD", "value": "12110" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27367" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Selenium(IV) oxide fluoride" ], "chemicalFormula": "SeOF2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0746362704521686, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 287.2261120932404, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7896637499309378, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0832999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pca2_1", "name": "Space Group" }, { "scalars": 29, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 16.0, 3.0, 6.0, 0.0, 0.0, 0.0 ], [ 3.0, 13.0, 3.0, 0.0, 0.0, 0.0 ], [ 6.0, 3.0, 14.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 4.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 78.4, -8.2, -33.3, 0.0, 0.0, 0.0 ], [ -8.2, 80.3, -14.8, 0.0, 0.0, 0.0 ], [ -33.3, -14.8, 88.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 274.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 128.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 267.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Se4O4F8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.88997039, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27367.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27368", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27368" }, { "name": "ICSD", "value": "12142" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27368" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium sodium tin (5/1/4)" ], "chemicalFormula": "NaLi5Sn4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9191720814772038, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 225.6330400378565, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2477429884999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09269467689583388, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na1Li5Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.37281774, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27368.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27369", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27369" }, { "name": "ICSD", "value": "12149" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27369" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium trichlorogermanate(II)" ], "chemicalFormula": "RbGeCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.589097020483281, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 339.2359662368695, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.681649709956, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7552000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Ge2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.51582091, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27369.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27370", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27370" }, { "name": "ICSD", "value": "12162" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27370" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold iodide phosphorus (7/1/10)" ], "chemicalFormula": "P10Au7I", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.775443127320615, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 387.70211721076697, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.12975492727513288, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013523618888888755, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5276999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62m", "name": "Space Group" }, { "scalars": 189, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "P10Au7I1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.82603361, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27370.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27373", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27373" }, { "name": "ICSD", "value": "647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27373" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin chloride fluoride" ], "chemicalFormula": "SnClF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9221812902145228, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 293.2462610496487, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.008387078983333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4437999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 9e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn4Cl4F4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.83651111, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27373.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27374", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27374" }, { "name": "ICSD", "value": "14017" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27374" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium catena-diselenoarsenate(III)" ], "chemicalFormula": "NaAsSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.801741101023102, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1787.8879581267192, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.548392299296875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0033133484374996414, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2044000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na16As16Se32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -242.29578896, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27374.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27375", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27375" }, { "name": "ICSD", "value": "14018" }, { "name": "ICSD", "value": "250133" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27375" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrathallium hexaiodomercurate", "Thallium hexaiodomercurate" ], "chemicalFormula": "Tl4HgI6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.718604158561762, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 879.650594182022, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5586567500000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023105428011363394, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1909, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mnc", "name": "Space Group" }, { "scalars": 128, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl8Hg2I12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.06020684, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27375.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27376", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27376" }, { "name": "ICSD", "value": "14023" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27376" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexarubidium decasilicate *" ], "chemicalFormula": "Rb6Si10O23", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0001014786197557, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 642.9654897504525, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0364407756089733, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3121, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Amm2", "name": "Space Group" }, { "scalars": 38, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb6Si10O23", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -275.8315039, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27376.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27377", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27377" }, { "name": "ICSD", "value": "14024" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27377" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium dodecaoxopentazirconate" ], "chemicalFormula": "K4Zr5O12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.176195678380002, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 319.8876748266364, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2846074202380957, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1864999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Zr5O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.91582532, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27377.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27378", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27378" }, { "name": "ICSD", "value": "14049" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27378" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thiotrithiazyl trio-tribromide" ], "chemicalFormula": "S4(BrN)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4288062560961383, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1121.2221438309339, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.12150479383900077, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12610680146749864, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7194, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "S16Br12N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -175.26873194, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27378.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27379", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27379" }, { "name": "ICSD", "value": "14066" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27379" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexatellurium tetrakis(hexafluoroarsenate) bis(arsenic trifluoride)" ], "chemicalFormula": "TeAsF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.945185096798298, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1502.6912860328273, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2025755988261904, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11130015345238142, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1838, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Te12As12F60", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -363.85518655, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27379.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2738", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2738" }, { "name": "ICSD", "value": "630008" }, { "name": "ICSD", "value": "109242" }, { "name": "ICSD", "value": "103332" }, { "name": "ICSD", "value": "629975" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2738" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dysprosium nickel (1/1)" ], "chemicalFormula": "DyNi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.239549310557965, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 159.01219309414154, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45827260749999965, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Dy4Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.17140834, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2738.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27380", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27380" }, { "name": "ICSD", "value": "14069" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27380" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron molybdenum sulfide (1/3/4)" ], "chemicalFormula": "FeMo3S4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.760489213930976, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 272.0775271648013, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8703092395312506, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10949350589285345, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49284771875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe2Mo6S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -123.73620284, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27380.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27381", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27381" }, { "name": "ICSD", "value": "14070" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27381" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium triiodostannate(II)" ], "chemicalFormula": "CsSnI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.449103347643951, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 944.0164491684567, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9642578869999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2107, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs4Sn4I12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.97459002, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27381.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27382", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27382" }, { "name": "ICSD", "value": "14080" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27382" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium pentafluorouranate(IV)" ], "chemicalFormula": "UTlF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.457898122732283, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 957.2462577495727, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4563686306714283, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2090999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28571428035714286, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U8Tl8F40", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -359.66702159, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27382.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27383", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27383" }, { "name": "ICSD", "value": "14099" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27383" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper niobium oxide (1/3/8)" ], "chemicalFormula": "Nb3CuO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.374651841926286, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 581.1618095752392, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.711628279375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04026317354166764, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7487999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb12Cu4O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -403.40928265, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27383.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27384", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27384" }, { "name": "ICSD", "value": "14100" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27384" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver Iodate" ], "chemicalFormula": "AgIO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.6558342044679195, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 664.1666192960196, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7286099015000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4375, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pca2_1", "name": "Space Group" }, { "scalars": 29, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ag8I8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -165.54846115, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27384.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27385", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27385" }, { "name": "ICSD", "value": "14105" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27385" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetrachlorothallate" ], "chemicalFormula": "KTlCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.215309095378722, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 397.96797124840407, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5356912596733334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3137999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Tl2Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.39030273, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27385.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27386", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27386" }, { "name": "ICSD", "value": "14108" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27386" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium pentamercury chloride" ], "chemicalFormula": "TlHg5Cl11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.973700825551987, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 533.2861742851904, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0328519426976472, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7125, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006604588235294118, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl1Hg5Cl11", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.23600434, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27386.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27388", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27388" }, { "name": "ICSD", "value": "14110" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27388" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium nickel silicide (1/2/2)" ], "chemicalFormula": "Ba(SiNi)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.1798467875006455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.32493431775524, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5543659810000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Si4Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.20726633, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27388.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27389", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27389" }, { "name": "ICSD", "value": "14118" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27389" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium heptafluorodiantimonate(III)" ], "chemicalFormula": "KSb2F7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8367910433945154, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 719.4885463237864, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.829593896833, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1611, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Sb8F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -190.34936258, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27389.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2739", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2739" }, { "name": "ICSD", "value": "62897" }, { "name": "ICSD", "value": "62898" }, { "name": "ICSD", "value": "655884" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2739" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tellurium oxide", "Tellurium oxide - alpha", "Paratellurite" ], "chemicalFormula": "TeO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.630385102233238, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 188.2784316403346, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4983085808333332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011017738749999673, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7971000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_32_12", "name": "Space Group" }, { "scalars": 96, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "422", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Te4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.41526684, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2739.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27390", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27390" }, { "name": "ICSD", "value": "14127" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27390" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium nonafluorothorate - beta" ], "chemicalFormula": "K5ThF9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.532038143744251, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 562.7672892334579, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.540281810714, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.9624, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K10Th2F18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -157.59113041, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27390.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27391", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27391" }, { "name": "ICSD", "value": "14133" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27391" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium 13-fluorodizirconate" ], "chemicalFormula": "Na5Zr2F13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8648894741470743, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 315.5296879489023, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4738223247734994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12281966900000008, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.553599999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na5Zr2F13", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -111.60569867, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27391.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27393", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27393" }, { "name": "ICSD", "value": "14164" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27393" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Palladium aluminium iodide (5/1/2)" ], "chemicalFormula": "AlPd5I2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.734448659588444, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 174.5226243828275, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4310501737500001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0003962529166665618, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 74.0, 12.0, 8.0, 0.0, 0.0, 0.0 ], [ 12.0, 74.0, 8.0, 0.0, 0.0, 0.0 ], [ 8.0, 8.0, 17.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 29.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 14.4, -1.7, -5.8, 0.0, 0.0, 0.0 ], [ -1.7, 14.4, -5.8, 0.0, 0.0, 0.0 ], [ -5.8, -5.8, 65.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 202.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 202.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 34.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 5.53, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al1Pd5I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.09820337, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27393.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27394", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27394" }, { "name": "ICSD", "value": "14199" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27394" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium trichlorostannate(II)" ], "chemicalFormula": "CsSnCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.144983337558053, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 756.0364508196634, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.806909650956, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9177, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs4Sn4Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.64512614, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27394.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27396", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27396" }, { "name": "ICSD", "value": "14208" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27396" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel chloride" ], "chemicalFormula": "NiCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.633592223551589, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 59.226471931376864, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9742156955066665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7567000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6479488666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 79.0, 21.0, 1.0, 0.0, 0.0, 0.0 ], [ 21.0, 79.0, 1.0, -0.0, 0.0, 0.0 ], [ 1.0, 1.0, 2.0, -0.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 29.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.8, -3.7, -3.4, -17.3, 0.0, 0.0 ], [ -3.7, 13.8, -3.4, 17.3, 0.0, 0.0 ], [ -3.4, -3.4, 444.4, 0.0, 0.0, 0.0 ], [ -17.3, 17.3, 0.0, 2394.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 2394.3, -34.6 ], [ 0.0, 0.0, 0.0, 0.0, -34.6, 35.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 86.81, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni1Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.20748523, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27396.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27397", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27397" }, { "name": "ICSD", "value": "14212" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27397" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iridium bromide" ], "chemicalFormula": "IrBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.928655954979147, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 241.95531704154408, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.29798088499999986, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5564999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ir2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.89104774, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27397.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27398", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27398" }, { "name": "ICSD", "value": "14216" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27398" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium tetrabromothallate" ], "chemicalFormula": "TlBr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.113504257869736, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 946.1282092942268, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6602822550000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7922000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.870833333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnna", "name": "Space Group" }, { "scalars": 52, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tl8Br16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.84467716, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27398.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27399", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27399" }, { "name": "ICSD", "value": "14217" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27399" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Antimony bromide - alpha" ], "chemicalFormula": "SbBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0927119232275504, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 776.3262014074742, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6133300349999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 7.535312499973301e-05, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3684, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sb4Br12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.85877624, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27399.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-274", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-274" }, { "name": "ICSD", "value": "154596" }, { "name": "ICSD", "value": "645351" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-274" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium antimony (5/4)", "Niobium antimonide (5/4)" ], "chemicalFormula": "Nb5Sb4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.117052986894139, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 194.66697810537872, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.298452238888888, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 176.0, 58.0, 58.0, -0.0, 0.0, 0.0 ], [ 58.0, 142.0, 94.0, -8.0, 0.0, 0.0 ], [ 58.0, 94.0, 142.0, 8.0, 0.0, 0.0 ], [ 0.0, -8.0, 8.0, 68.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 74.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 74.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.8, -1.7, -1.7, 0.0, 0.0, 0.0 ], [ -1.7, 13.2, -8.2, 2.4, 0.0, 0.0 ], [ -1.7, -8.2, 13.2, -2.4, 0.0, 0.0 ], [ -0.0, 2.4, -2.4, 15.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 13.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 98.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb5Sb4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.76349782, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-274.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2740", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2740" }, { "name": "ICSD", "value": "659642" }, { "name": "ICSD", "value": "622763" }, { "name": "ICSD", "value": "102364" }, { "name": "ICSD", "value": "102365" }, { "name": "ICSD", "value": "622734" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2740" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cobalt erbium (5/1)" ], "chemicalFormula": "ErCo5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.362228553953516, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 81.92968107422904, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.11567444416666699, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03165637030303081, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1876295666666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Er1Co5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.81405539, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2740.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27400", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27400" }, { "name": "ICSD", "value": "808" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27400" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium rubidium bromide" ], "chemicalFormula": "RbCdBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.334862870591051, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 670.5047671069246, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2590033679999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7524, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.3265e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4Cd4Br12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.24710424, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27400.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27401", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27401" }, { "name": "ICSD", "value": "14287" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27401" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium iodate(VII)" ], "chemicalFormula": "NaIO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.953661038162155, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.66928402836413, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1093956841666663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005296266041664666, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8559999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2I2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.84246651, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27401.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27402", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27402" }, { "name": "ICSD", "value": "813" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27402" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium tetrachlorocobaltate(II)" ], "chemicalFormula": "Na2CoCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.23320776962274, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 733.8251790498573, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6228039047200002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7301, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4285714464285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8Co4Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.4431931, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27402.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27403", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27403" }, { "name": "ICSD", "value": "14326" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27403" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium uranium(IV) fluoride" ], "chemicalFormula": "LiUF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.076855671912398, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 743.1738257538262, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.7576643515642862, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2607999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857142928571429, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li8U8F40", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -372.87676004, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27403.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27404", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27404" }, { "name": "ICSD", "value": "14327" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27404" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Triarsenic acid" ], "chemicalFormula": "As3(HO2)5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.235763578449835, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 200.0379709161293, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5123461972555556, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0438, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "As3H5O10", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -99.72750571, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27404.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27405", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27405" }, { "name": "ICSD", "value": "816" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27405" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Fluorotin hexafluoroarsenate(V)" ], "chemicalFormula": "SnAsF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7564821580385073, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 433.1440169053244, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5471203072218516, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07802524259259247, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3358000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R32", "name": "Space Group" }, { "scalars": 155, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn3As3F21", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -124.60670906, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27405.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27407", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27407" }, { "name": "ICSD", "value": "14359" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27407" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium beryllium oxide (12/17/29)" ], "chemicalFormula": "Ca12Be17O29", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6088697458837173, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 698.9541957448159, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.1985914207974138, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006485901379311265, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6698999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca12Be17O29", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -395.66979844, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27407.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27409", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27409" }, { "name": "ICSD", "value": "15011" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27409" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium nickel bromide" ], "chemicalFormula": "RbNiBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.231861239808116, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 301.25580835808324, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9278754250000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9607000000098083e-05, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.47230000000000016, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.39999994, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Ni2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.53784085, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27409.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2741", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2741" }, { "name": "ICSD", "value": "656448" }, { "name": "ICSD", "value": "181244" }, { "name": "ICSD", "value": "655133" }, { "name": "ICSD", "value": "41413" }, { "name": "ICSD", "value": "53978" }, { "name": "ICSD", "value": "44937" }, { "name": "ICSD", "value": "40938" }, { "name": "ICSD", "value": "76045" }, { "name": "ICSD", "value": "52754" }, { "name": "ICSD", "value": "60559" }, { "name": "ICSD", "value": "60368" }, { "name": "ICSD", "value": "60369" }, { "name": "ICSD", "value": "60370" }, { "name": "ICSD", "value": "60371" }, { "name": "ICSD", "value": "82707" }, { "name": "ICSD", "value": "28730" }, { "name": "ICSD", "value": "181020" }, { "name": "ICSD", "value": "44618" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2741" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Calcium fluoride - HP", "Calcium difluoride", "Calcium fluoride", "Calcium difluoride - nanocrystalline", "Fluorite" ], "chemicalFormula": "CaF2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0898328088643474, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 41.95898703800441, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.2457985207933335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 7.1148, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 151.0, 39.0, 39.0, 0.0, 0.0, 0.0 ], [ 39.0, 151.0, 39.0, 0.0, 0.0, 0.0 ], [ 39.0, 39.0, 151.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 30.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 30.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 30.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 7.4, -1.5, -1.5, 0.0, 0.0, 0.0 ], [ -1.5, 7.4, -1.5, 0.0, 0.0, 0.0 ], [ -1.5, -1.5, 7.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 33.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 33.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 33.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.49, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ca1F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.57719594, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2741.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27410", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27410" }, { "name": "ICSD", "value": "15014" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27410" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin phosphide (4/3)" ], "chemicalFormula": "Sn4P3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.6360363126824975, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 167.27885714974877, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.03516866489795843, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.031500000000000306, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3857142857142857e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sn4P3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.49998667, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27410.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27411", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27411" }, { "name": "ICSD", "value": "15021" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27411" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium phosphide (1/5)" ], "chemicalFormula": "TlP5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.063979883929808, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 587.160496010641, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.028703995496031826, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1813000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmc2_1", "name": "Space Group" }, { "scalars": 26, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tl4P20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.25935781, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27411.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27413", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27413" }, { "name": "ICSD", "value": "15058" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27413" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Molybdenum phosphide (8/5)" ], "chemicalFormula": "Mo8P5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.119926215563433, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 188.63010311154574, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.48650918542124527, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021365038076924137, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -9.307692307692307e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm", "name": "Space Group" }, { "scalars": 6, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mo8P5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.24899113, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27413.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27417", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27417" }, { "name": "ICSD", "value": "15112" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27417" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trilithium indium oxide" ], "chemicalFormula": "Li3InO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.1424289439895725, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 883.3658990252675, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.068031689702381, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010480722976188517, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8858000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31c", "name": "Space Group" }, { "scalars": 163, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li36In12O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -427.48878017, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27417.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27418", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27418" }, { "name": "ICSD", "value": "15115" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27418" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium dioxoaurate" ], "chemicalFormula": "KAuO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.507823388017818, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 68.39923721656818, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1319031006250002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.028154354999990083, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0739, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmm", "name": "Space Group" }, { "scalars": 47, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K1Au1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.3672043, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27418.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27419", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27419" }, { "name": "ICSD", "value": "15119" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27419" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium hexafluorobismuthate" ], "chemicalFormula": "LiBiF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.7966719318579365, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 114.21073278766406, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5072149571424998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5394, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li1Bi1F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.37254066, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27419.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27420", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27420" }, { "name": "ICSD", "value": "15120" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27420" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium hexafluorobismuthate" ], "chemicalFormula": "NaBiF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.295755294150923, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.73225031819538, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5047883765175, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7096, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.78375e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na1Bi1F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.75712067, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27420.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27421", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27421" }, { "name": "ICSD", "value": "15121" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27421" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium hexafluorobismuthate" ], "chemicalFormula": "RbBiF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.462875993924577, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 151.97111121715835, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5538545683925005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6172, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb1Bi1F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.80216474, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27421.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27422", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27422" }, { "name": "ICSD", "value": "15122" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27422" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium hexafluorobismuthate" ], "chemicalFormula": "CsBiF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.500704599301776, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 168.195951238243, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5732154921425003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8234, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs1Bi1F6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.84730428, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27422.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27424", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27424" }, { "name": "ICSD", "value": "15139" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27424" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium tetracopper(I) sulfide - beta" ], "chemicalFormula": "BaCu4S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.555600815749936, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 291.5453510300149, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8916194690234374, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03790000000000049, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Cu8S6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.69651732, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27424.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27425", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27425" }, { "name": "ICSD", "value": "159328" }, { "name": "ICSD", "value": "80367" }, { "name": "ICSD", "value": "56819" }, { "name": "ICSD", "value": "26029" }, { "name": "ICSD", "value": "15167" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27425" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Strontium hydroxide", "Strontium deuteriooxide", "Strontium dideuteriooxide" ], "chemicalFormula": "Sr(HO)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.347473797157635, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 241.35109939307938, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1878092834479994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0304, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 88.0, 14.0, 27.0, 0.0, 0.0, 0.0 ], [ 14.0, 70.0, 18.0, 0.0, 0.0, 0.0 ], [ 27.0, 18.0, 82.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 12.8, -1.7, -3.9, 0.0, 0.0, 0.0 ], [ -1.7, 15.2, -2.7, 0.0, 0.0, 0.0 ], [ -3.9, -2.7, 14.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 51.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 63.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 54.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.43, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr4H8O8", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.27580939, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27425.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27426", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27426" }, { "name": "ICSD", "value": "15215" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27426" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Phosphorus trifluoride tris(difluoroboryl)borane" ], "chemicalFormula": "B4PF9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7680110808550578, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 921.1928101438257, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5162525996765646, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22622825187499984, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.712, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "B16P4F36", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -320.52710162, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27426.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27428", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27428" }, { "name": "ICSD", "value": "15222" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27428" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium bromate(VII)" ], "chemicalFormula": "KBrO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.830785608939305, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 429.3909867698828, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8555375320833333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.030629581874999978, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0759, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Br4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -99.17633291, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27428.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2743", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2743" }, { "name": "ICSD", "value": "104769" }, { "name": "ICSD", "value": "642257" }, { "name": "ICSD", "value": "642255" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2743" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium palladium (1/1)" ], "chemicalFormula": "LiPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.9546079593934556, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 27.066996978489406, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.42217425499999983, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011212534999998969, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 93.0, 63.0, 63.0, 0.0, 0.0, 0.0 ], [ 63.0, 93.0, 63.0, 0.0, 0.0, 0.0 ], [ 63.0, 63.0, 93.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 41.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 41.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 23.6, -9.5, -9.5, 0.0, 0.0, 0.0 ], [ -9.5, 23.6, -9.5, 0.0, 0.0, 0.0 ], [ -9.5, -9.5, 23.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li1Pd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.92594144, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2743.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27430", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27430" }, { "name": "ICSD", "value": "15263" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27430" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trifluoroditin tetrafluoroborate" ], "chemicalFormula": "Sn2BF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5939274029186095, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 704.5555255655158, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.868136039249667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.400799999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn8B4F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -213.29147513, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27430.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27431", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27431" }, { "name": "ICSD", "value": "15264" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27431" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentafluorotritin tetrafluoroborate" ], "chemicalFormula": "Sn3BF9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.99905880395812, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 893.4583336265181, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.807370227875128, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3624, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn12B4F36", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -271.9519482, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27431.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27436", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27436" }, { "name": "ICSD", "value": "15391" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27436" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Catena-di-mue-chloro-trichloroprotactinium" ], "chemicalFormula": "PaCl5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.174168781613879, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 427.19814185421325, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.329534922716667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4189, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pa2Cl10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -59.4886836, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27436.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27437", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27437" }, { "name": "ICSD", "value": "15405" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27437" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium iodate" ], "chemicalFormula": "Zr(IO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.7860845714711475, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 548.7624577485997, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3453850452941174, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1750999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/n", "name": "Space Group" }, { "scalars": 85, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr2I8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -176.59113477, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27437.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27438", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27438" }, { "name": "ICSD", "value": "15412" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27438" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth thallium telluride" ], "chemicalFormula": "TlBiTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.641861558679747, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 145.27560287412066, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3127206024999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.45509999999999984, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl1Bi1Te2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.78508561, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27438.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27439", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27439" }, { "name": "ICSD", "value": "15420" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27439" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thulium oxide iodide" ], "chemicalFormula": "TmIO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.911048771404646, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.85258707258893, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9856202054166676, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3943, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tm2I2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.37823816, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27439.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2744", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2744" }, { "name": "ICSD", "value": "104770" }, { "name": "ICSD", "value": "104771" }, { "name": "ICSD", "value": "659883" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2744" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Lithium palladium (1/1)" ], "chemicalFormula": "LiPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.608908320021342, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 28.482820990755265, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4333867899999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6m2", "name": "Space Group" }, { "scalars": 187, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 156.0, 77.0, 34.0, 0.0, 0.0, 0.0 ], [ 77.0, 156.0, 34.0, 0.0, 0.0, 0.0 ], [ 34.0, 34.0, 123.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 22.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 39.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.7, -4.0, -1.3, 0.0, 0.0, -0.0 ], [ -4.0, 8.7, -1.3, 0.0, 0.0, 0.0 ], [ -1.3, -1.3, 8.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 46.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 46.2, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 0.0, 25.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 81.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.83, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 1.0, 0.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.66598 ], [ 0.66598, -0.66598, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.66598, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Li1Pd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -7.94836651, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2744.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27440", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27440" }, { "name": "ICSD", "value": "20145" }, { "name": "ICSD", "value": "868" }, { "name": "ICSD", "value": "869" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27440" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium(I) chloride" ], "chemicalFormula": "ZrCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.1301315792242095, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 101.86217308603463, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5765413291299994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 81.0, 43.0, 1.0, 1.0, 0.0, 0.0 ], [ 43.0, 81.0, 1.0, -1.0, -0.0, 0.0 ], [ 1.0, 1.0, 9.0, 0.0, -0.0, 0.0 ], [ 1.0, -1.0, 0.0, 0.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, 0.0, 1.0 ], [ 0.0, 0.0, 0.0, -0.0, 1.0, 19.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.9, -9.8, -0.9, -45.2, 0.0, -0.0 ], [ -9.8, 17.9, -0.9, 45.2, 0.0, -0.0 ], [ -0.9, -0.9, 110.2, -0.0, 0.0, 0.0 ], [ -45.2, 45.2, -0.0, 2696.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 2696.8, -90.4 ], [ -0.0, -0.0, 0.0, 0.0, -90.4, 55.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 67.57, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr2Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.91172653, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27440.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27441", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27441" }, { "name": "ICSD", "value": "15495" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27441" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold(III) bis(selenate(IV)) diselenate(IV)" ], "chemicalFormula": "Au2Se4O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.195711155102832, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 566.1784373151186, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9993147184191178, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4326, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Au4Se8O22", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -168.12082785, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27441.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27442", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27442" }, { "name": "ICSD", "value": "15504" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27442" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium chromium(II) iodide - gamma" ], "chemicalFormula": "RbCrI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.206711520879943, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 818.1721869571853, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7764083239999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011639313999999956, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15979999999999972, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.80000008, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2", "name": "Space Group" }, { "scalars": 5, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4Cr4I12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -76.17254948, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27442.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27445", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27445" }, { "name": "ICSD", "value": "15527" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27445" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trio-triiodine(I) hexafluoroarsenate" ], "chemicalFormula": "As(IF2)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6533773640787937, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 517.8141217374279, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7424154517140003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3305, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "As2I6F12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.32540719, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27445.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27449", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27449" }, { "name": "ICSD", "value": "15582" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27449" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium tellurium chloride (1/1/1)" ], "chemicalFormula": "GaTeCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9040900660511286, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 396.02939618210536, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9158880552533333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1702, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ga4Te4Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.69903899, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27449.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27450", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27450" }, { "name": "ICSD", "value": "15590" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27450" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium copper chloride" ], "chemicalFormula": "KCuCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6498523101292135, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 523.8905020340788, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4446483494560003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0022999999999999687, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Cu4Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -64.72999443, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27450.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27451", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27451" }, { "name": "ICSD", "value": "15594" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27451" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trithallium lead bromide - LT" ], "chemicalFormula": "Tl3PbBr5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.4124362284356025, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1263.5705839997474, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9023527005555556, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5849444444059344e-05, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1285999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl12Pb4Br20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -108.26606614, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27451.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27452", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27452" }, { "name": "ICSD", "value": "15595" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27452" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palladium dialuminium chloride" ], "chemicalFormula": "Al2PdCl8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.100949395885378, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 701.8646278049395, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6601208700981815, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5737, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.013730595454545453, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Al4Pd2Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.92173647, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27452.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27453", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27453" }, { "name": "ICSD", "value": "15631" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27453" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Heptalithium antimonate" ], "chemicalFormula": "Li7SbO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2839492319519823, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 134.67735059612465, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.157668686964286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02266678500000019, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4971999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3", "name": "Space Group" }, { "scalars": 146, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li7Sb1O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.09310777, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27453.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27454", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27454" }, { "name": "ICSD", "value": "15642" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27454" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dilithium silicide" ], "chemicalFormula": "BaLi2Si", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9913482811073613, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.05772754820788, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.27240937249999986, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2Li4Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.51902608, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27454.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27455", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27455" }, { "name": "ICSD", "value": "15684" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27455" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium chloride" ], "chemicalFormula": "YCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.299516412310135, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 282.01136690517006, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7277660661949996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9300999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 25.0, 14.0, 0.0, -0.0, 0.0 ], [ 0.0, 14.0, 25.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 279.0, 1.9, -5.7, 0.0, -109.8, 0.0 ], [ 1.9, 57.1, -31.4, 0.0, 19.4, 0.0 ], [ -5.7, -31.4, 57.7, 0.0, -12.3, 0.0 ], [ 0.0, 0.0, 0.0, 188.3, 0.0, -38.7 ], [ -109.8, 19.4, -12.3, 0.0, 2238.5, 0.0 ], [ 0.0, 0.0, 0.0, -38.7, 0.0, 4083.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 24.07, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.28170443, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27455.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27456", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27456" }, { "name": "ICSD", "value": "15706" }, { "name": "ICSD", "value": "79892" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27456" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Barium bromide", "Barium bromide - HP" ], "chemicalFormula": "BaBr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.585943696910171, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 430.36222413613274, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2273628333333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3731, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 35.0, 15.0, 15.0, 0.0, 0.0, 0.0 ], [ 15.0, 36.0, 14.0, 0.0, 0.0, 0.0 ], [ 15.0, 14.0, 28.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 39.2, -10.2, -15.7, 0.0, 0.0, 0.0 ], [ -10.2, 36.4, -12.0, 0.0, 0.0, 0.0 ], [ -15.7, -12.0, 49.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 248.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 81.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 147.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.84, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba4Br8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.46766384, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27456.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27457", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27457" }, { "name": "ICSD", "value": "15714" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27457" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium catena-phosphate" ], "chemicalFormula": "Ba(PO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.687716559614834, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 531.8292266939774, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.997576930965609, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0013195024999994587, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.269, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -260.45912262, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27457.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2746", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2746" }, { "name": "ICSD", "value": "618306" }, { "name": "ICSD", "value": "43523" }, { "name": "ICSD", "value": "77157" }, { "name": "ICSD", "value": "618302" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2746" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Molybdenum carbide (1/1)" ], "chemicalFormula": "MoC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.514933896650515, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 21.05199418749546, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22490990062499883, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3021295715625012, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mo1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.63796185, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2746.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27461", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27461" }, { "name": "ICSD", "value": "15870" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27461" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicyan" ], "chemicalFormula": "CN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.1001323941159453, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 314.16513542767046, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5061059263099992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5061059263099992, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8639, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "C8N8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -129.32587133, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27461.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27462", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27462" }, { "name": "ICSD", "value": "15910" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27462" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Aluminium tetrathiophosphate(V)" ], "chemicalFormula": "AlPS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6516394853271532, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 374.43734795522334, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0288702948908732, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6141, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P222", "name": "Space Group" }, { "scalars": 16, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 49.0, 1.0, 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 4.0, 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 1.0, 49.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 20.5, -5.2, -0.5, 0.0, 0.0, 0.0 ], [ -5.2, 249.4, -4.7, 0.0, 0.0, 0.0 ], [ -0.5, -4.7, 20.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1419.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1713.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1758.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 34.05, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.00209, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.00371, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.00607 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000856, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Al2P2S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.36814819, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27462.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27465", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27465" }, { "name": "ICSD", "value": "15998" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27465" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cyclo-octasulfur monooxide" ], "chemicalFormula": "S8O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7108045582021432, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1058.0497187899075, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7881006506944451, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4234999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pca2_1", "name": "Space Group" }, { "scalars": 29, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "S32O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -156.16596825, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27465.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27466", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27466" }, { "name": "ICSD", "value": "935" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27466" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium telluride (1/3)" ], "chemicalFormula": "LiTe3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.409894798382039, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1435.5475447759522, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.38156018291666705, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0076567545833339246, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18930000000000025, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.125e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3c1", "name": "Space Group" }, { "scalars": 165, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Li12Te36", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -154.34810042, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27466.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27467", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27467" }, { "name": "ICSD", "value": "16041" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27467" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tantalum sulfide (6/1)" ], "chemicalFormula": "Ta6S", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.927296368922558, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 497.36298365206505, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36513562629464297, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0025154773214328685, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0714285714285715e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ta24S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -308.56391024, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27467.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27468", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27468" }, { "name": "ICSD", "value": "16061" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27468" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium bismuth nitride (2/1/2)" ], "chemicalFormula": "U2BiN2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.362834135469786, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 95.77496185077698, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2663624889520009, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.60000002, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Bi1N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.70809803, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27468.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27469", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27469" }, { "name": "ICSD", "value": "16064" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27469" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium bismuth nitride (2/1/2)" ], "chemicalFormula": "Th2BiN2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.87490441397707, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 117.89014249642737, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6663294009520002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.799999999999999e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Th2Bi1N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.94311388, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27469.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2747", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2747" }, { "name": "ICSD", "value": "105712" }, { "name": "ICSD", "value": "604284" }, { "name": "ICSD", "value": "54333" }, { "name": "ICSD", "value": "648982" }, { "name": "ICSD", "value": "105711" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2747" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium palladium (1/3)", "Palladium terbium (3/1)" ], "chemicalFormula": "TbPd3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.19848607751689, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 70.90649393414043, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8896147166666664, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.25e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb1Pd3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.70330928, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2747.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27471", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27471" }, { "name": "ICSD", "value": "16075" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27471" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium phosphide sulfide" ], "chemicalFormula": "NbPS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.250193298006113, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 98.64512147779986, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0177167290525801, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.056878010214285624, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9149999999999996e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 313.0, 84.0, 67.0, 0.0, 0.0, 0.0 ], [ 84.0, 254.0, 109.0, 0.0, 0.0, 0.0 ], [ 67.0, 109.0, 170.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 97.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 72.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 57.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.6, -0.8, -0.9, 0.0, 0.0, 0.0 ], [ -0.8, 5.6, -3.3, 0.0, 0.0, 0.0 ], [ -0.9, -3.3, 8.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 136.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 140.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 77.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.58, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb2P2S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.07754405, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27471.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27472", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27472" }, { "name": "ICSD", "value": "16095" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27472" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium antimony(V) fluoride" ], "chemicalFormula": "NbSbF10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.275176147369025, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 410.3215999936116, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.002301223908334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3499, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb2Sb2F20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -128.94693495, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27472.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27473", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27473" }, { "name": "ICSD", "value": "16108" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27473" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trifluorotellurium mue-fluoro-bis(pentafluoroantimonate)" ], "chemicalFormula": "Sb2TeF14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.817416533346562, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1108.5250209679334, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.594102456568235, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9650999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb8Te4F56", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -301.5140717, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27473.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27474", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27474" }, { "name": "ICSD", "value": "16123" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27474" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Protactinium(IV) bromide" ], "chemicalFormula": "PaBr4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.6035567408391085, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 326.3566056172021, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4408168340000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0411999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20002831, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pa2Br8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.43604134, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27474.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27475", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27475" }, { "name": "ICSD", "value": "16125" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27475" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tungsten sulfide tetrachloride" ], "chemicalFormula": "WSCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8034849930133072, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 423.76042866910217, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3048348945170833, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0019004364583343758, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9711, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.0, 1.0, 1.0, -0.0, 0.0, 0.0 ], [ 1.0, 2.0, 1.0, -0.0, 0.0, 0.0 ], [ 1.0, 1.0, 2.0, 0.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 508.3, -224.9, -145.8, 10.8, 62.4, 14.5 ], [ -224.9, 1144.9, -198.5, 822.8, -823.1, -455.4 ], [ -145.8, -198.5, 768.0, -30.0, -474.2, -16.7 ], [ 10.8, 822.8, -30.0, 2683.5, -1564.2, -843.0 ], [ 62.4, -823.1, -474.2, -1564.2, 3856.3, 692.6 ], [ 14.5, -455.4, -16.7, -843.0, 692.6, 1248.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.51, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "W2S2Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.5358788, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27475.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27477", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27477" }, { "name": "ICSD", "value": "16143" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27477" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Technetium(VI) oxide tetrafluoride" ], "chemicalFormula": "TcOF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0443107418804267, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 621.7974823639267, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.337562992390556, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9928999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666668333333334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tc6O6F24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -205.79703362, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27477.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27478", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27478" }, { "name": "ICSD", "value": "16153" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27478" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium octafluoroprotactinate" ], "chemicalFormula": "Na3PaF8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.4707628413677405, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 167.87984984777842, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6731131853766663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2399, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na3Pa1F8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.87818138, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27478.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2748", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2748" }, { "name": "ICSD", "value": "52009" }, { "name": "ICSD", "value": "43882" }, { "name": "ICSD", "value": "609995" }, { "name": "ICSD", "value": "609998" }, { "name": "ICSD", "value": "610001" }, { "name": "ICSD", "value": "603004" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2748" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium arsenide" ], "chemicalFormula": "CeAs", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.691137586852373, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 53.365858890730934, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4201022974999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.380984, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce1As1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.43857771, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2748.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27480", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27480" }, { "name": "ICSD", "value": "948" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27480" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Ditin bis(difluorooxostannate(II))" ], "chemicalFormula": "Sn2OF2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.8566311616626985, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.2772095839785, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.222417197726, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6708000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn4O2F4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -52.41111007, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27480.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27482", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27482" }, { "name": "ICSD", "value": "949" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27482" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasilver heptathiodiphosphate(V)" ], "chemicalFormula": "Ag4P2S7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.1184109882956035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 578.8931310232431, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.530455143817536, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.007221184102563782, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6476000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ag8P4S14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.56830009, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27482.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27483", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27483" }, { "name": "ICSD", "value": "16219" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27483" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentalithium thallium(III) oxide" ], "chemicalFormula": "Li5TlO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.665816882862276, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 862.9330228623456, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8760839604999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6600000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/nmc", "name": "Space Group" }, { "scalars": 137, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li40Tl8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -380.83822, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27483.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27484", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27484" }, { "name": "ICSD", "value": "16220" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27484" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium oxide" ], "chemicalFormula": "Tl2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.413251829891088, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 149.86117190187755, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8234338170833334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00023734666666630488, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5714000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tl4O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.87391202, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27484.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27485", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27485" }, { "name": "ICSD", "value": "16226" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27485" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Technetium(VII) oxide" ], "chemicalFormula": "Tc2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1120714862034666, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 657.3615235663569, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8178433948611112, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6664, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tc8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -266.8425375, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27485.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27486", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27486" }, { "name": "ICSD", "value": "16227" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27486" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexachlorocyclo-triborazane" ], "chemicalFormula": "BN3Cl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6413279943083408, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1502.2245735222818, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6238543207488895, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16927080185888776, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2518000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "B12N36Cl24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -441.44125241, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27486.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27487", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27487" }, { "name": "ICSD", "value": "16232" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27487" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilithium thorium dinitride" ], "chemicalFormula": "Li2ThN2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.9229823640769705, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 197.11613355590774, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.216994143618667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2243999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3", "name": "Space Group" }, { "scalars": 147, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li6Th3N6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -99.65866558, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27487.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27488", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27488" }, { "name": "ICSD", "value": "76460" }, { "name": "ICSD", "value": "66533" }, { "name": "ICSD", "value": "16253" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27488" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tritantalum nitride", "Tantalum nitride", "Tantalum nitride (3/5)" ], "chemicalFormula": "Ta3N5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.746088634561891, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 208.8440569177964, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2876461477374992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2140999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ta6N10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -171.24766988, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27488.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27489", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27489" }, { "name": "ICSD", "value": "16309" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27489" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium iron sulfide (6/8/15)" ], "chemicalFormula": "Ba6Fe8S15", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.38904248300099, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 662.7324883649983, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3949649672737066, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.10926919482758723, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8709149034482758, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba6Fe8S15", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -171.66928269, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27489.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2749", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2749" }, { "name": "ICSD", "value": "58744" }, { "name": "ICSD", "value": "616465" }, { "name": "ICSD", "value": "616466" }, { "name": "ICSD", "value": "616460" }, { "name": "ICSD", "value": "616463" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2749" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Beryllium titanium (2/1)" ], "chemicalFormula": "TiBe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2935356327790015, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 66.44238088139736, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1994726005555556, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3831200666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 248.0, 62.0, 62.0, 0.0, 0.0, 0.0 ], [ 62.0, 248.0, 62.0, 0.0, 0.0, 0.0 ], [ 62.0, 62.0, 248.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 116.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 116.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 116.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.5, -0.9, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, 4.5, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, -0.9, 4.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 8.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 8.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 124.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 107.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2Be4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.91151145, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2749.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27490", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27490" }, { "name": "ICSD", "value": "16324" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27490" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold telluride chloride (1/2/1)" ], "chemicalFormula": "Te2AuCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.174324575700268, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 225.72473949903812, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.40417252956500027, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Te4Au2Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.85919167, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27490.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27493", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27493" }, { "name": "ICSD", "value": "966" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27493" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tritin bis(phosphate(V))" ], "chemicalFormula": "Sn3(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8064133926039307, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 952.8917838092987, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.312843900668498, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4768000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn12P8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -347.08773285, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27493.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27496", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27496" }, { "name": "ICSD", "value": "16492" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27496" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(V) yttrium oxide" ], "chemicalFormula": "YUO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.39805920798665, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 77.29862140541073, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.9196900699999992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16742153333333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y1U1O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.21366541, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27496.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27499", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27499" }, { "name": "ICSD", "value": "8" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27499" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium trithiotellurate(IV)" ], "chemicalFormula": "BaTeS3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.073833617635654, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 588.7890301984273, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2875549729374995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9088000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Te4S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.60097401, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27499.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2750", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2750" }, { "name": "ICSD", "value": "41939" }, { "name": "ICSD", "value": "41940" }, { "name": "ICSD", "value": "626878" }, { "name": "ICSD", "value": "15038" }, { "name": "ICSD", "value": "15039" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2750" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Chromium telluride (2/3)", "Chromium telluride" ], "chemicalFormula": "Cr2Te3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.380601096093536, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 506.74686122228405, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.20778030649999976, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.20845775, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31c", "name": "Space Group" }, { "scalars": 163, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 80.0, 26.0, 27.0, 0.0, -4.0, 0.0 ], [ 26.0, 80.0, 27.0, 0.0, 4.0, 0.0 ], [ 27.0, 27.0, 56.0, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 31.0, 0.0, 4.0 ], [ -4.0, 4.0, -0.0, 0.0, 31.0, 0.0 ], [ 0.0, 0.0, 0.0, 4.0, 0.0, 27.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 15.8, -3.3, -6.1, 0.0, 2.5, -0.0 ], [ -3.3, 15.8, -6.1, -0.0, -2.5, 0.0 ], [ -6.1, -6.1, 23.8, 0.0, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, 32.7, 0.0, -4.9 ], [ 2.5, -2.5, 0.0, 0.0, 32.7, -0.0 ], [ -0.0, 0.0, -0.0, -4.9, -0.0, 38.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cr8Te12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.97302977, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2750.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27500", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27500" }, { "name": "ICSD", "value": "16646" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27500" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium duo-disulfate(IV)" ], "chemicalFormula": "NaSO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2504266421788564, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 256.939439468156, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9784938128906253, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11978732127604097, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3189, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4S4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -84.63087144, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27500.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27501", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27501" }, { "name": "ICSD", "value": "16658" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27501" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium hexachlorothorate" ], "chemicalFormula": "Cs2ThCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5976956504039235, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 327.9666247572178, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.569462423284444, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.6918999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Th1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.77142645, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27501.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27502", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27502" }, { "name": "ICSD", "value": "16660" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27502" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cyanogen chloride" ], "chemicalFormula": "CNCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4110975777535664, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 144.6731867429576, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03765639353666709, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3283015922222221, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.8354, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "C2N2Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.63765513, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27502.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27505", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27505" }, { "name": "ICSD", "value": "71" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27505" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron tin (3/2)" ], "chemicalFormula": "Fe3Sn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.281697664188522, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 162.39267986352988, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007824829999989902, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007824829999991678, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.22838697, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 198.0, 90.0, 51.0, -8.0, 0.0, 0.0 ], [ 90.0, 198.0, 51.0, 8.0, 0.0, 0.0 ], [ 51.0, 51.0, 175.0, 0.0, -0.0, 0.0 ], [ -8.0, 8.0, 0.0, 55.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 55.0, -8.0 ], [ 0.0, 0.0, 0.0, 0.0, -8.0, 54.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.7, -2.8, -1.1, 1.3, -0.0, -0.0 ], [ -2.8, 6.7, -1.1, -1.3, -0.0, -0.0 ], [ -1.1, -1.1, 6.4, 0.0, 0.0, 0.0 ], [ 1.3, -1.3, 0.0, 18.7, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 18.7, 2.6 ], [ -0.0, -0.0, 0.0, 0.0, 2.6, 18.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 105.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 104.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 56.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 106.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 58.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe6Sn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.79661179, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27505.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27506", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27506" }, { "name": "ICSD", "value": "16760" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27506" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tripotassium tri-mue-chloro-bis(trichlorotungstate)" ], "chemicalFormula": "K3W2Cl9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4224694069172714, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 780.2316489698712, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6865616963814283, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3375000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K6W4Cl18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -128.22282492, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27506.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27507", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27507" }, { "name": "ICSD", "value": "1004" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27507" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Scandium(I) chloride" ], "chemicalFormula": "ScCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.547098327690143, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 104.8425390725686, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7210595041300003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021059828999999475, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.386204575, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 66.0, 26.0, 2.0, -1.0, 0.0, 0.0 ], [ 26.0, 66.0, 2.0, 1.0, 0.0, 0.0 ], [ 2.0, 2.0, 7.0, -0.0, 0.0, 0.0 ], [ -1.0, 1.0, -0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -1.0 ], [ 0.0, 0.0, 0.0, 0.0, -1.0, 20.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 18.9, -8.0, -2.7, 45.6, 0.0, 0.0 ], [ -8.0, 18.9, -2.7, -45.6, 0.0, 0.0 ], [ -2.7, -2.7, 147.5, 0.0, 0.0, 0.0 ], [ 45.6, -45.6, 0.0, 2417.8, 0.0, 0.0 ], [ -0.0, -0.0, -0.0, -0.0, 2417.8, 91.2 ], [ 0.0, 0.0, 0.0, 0.0, 91.2, 53.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 56.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc2Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.05292405, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27507.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27508", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27508" }, { "name": "ICSD", "value": "16798" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27508" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexalithium nitride tribromide" ], "chemicalFormula": "Li6Br3N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.651526670113966, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 184.9744095609674, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0713825882379997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06437181700000139, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0856999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li6Br3N1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.00647589, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27508.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2751", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2751" }, { "name": "ICSD", "value": "106106" }, { "name": "ICSD", "value": "652843" }, { "name": "ICSD", "value": "652844" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2751" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin ytterbium (3/1)" ], "chemicalFormula": "YbSn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.298446605398786, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 105.8881767406809, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4432652049999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.925e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Yb1Sn3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.33040091, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2751.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27512", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27512" }, { "name": "ICSD", "value": "16884" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27512" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dichromium tetrathioniccolate" ], "chemicalFormula": "Cr2NiS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.883167752145473, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 98.93710747115553, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.929036592321429, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05608750065476542, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.042206542857142856, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 161.0, 76.0, 80.0, 0.0, 10.0, 0.0 ], [ 76.0, 200.0, 66.0, 0.0, 10.0, 0.0 ], [ 80.0, 66.0, 213.0, 0.0, 9.0, 0.0 ], [ 0.0, 0.0, 0.0, 78.0, 0.0, 18.0 ], [ 10.0, 10.0, 9.0, 0.0, 70.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.0, 0.0, 46.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.6, -2.4, -2.4, 0.0, -0.5, 0.0 ], [ -2.4, 6.3, -1.0, 0.0, -0.5, 0.0 ], [ -2.4, -1.0, 6.0, 0.0, -0.3, 0.0 ], [ 0.0, 0.0, 0.0, 14.0, 0.0, -5.4 ], [ -0.5, -0.5, -0.3, 0.0, 14.4, 0.0 ], [ 0.0, 0.0, 0.0, -5.4, 0.0, 23.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 60.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 111.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 57.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cr2Ni1S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.415177, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27512.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27513", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27513" }, { "name": "ICSD", "value": "1018" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27513" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium chloride (7/10)" ], "chemicalFormula": "Sc7Cl10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.494890381982872, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 445.41762753291016, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.04955215662353, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01417679411764706, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Sc7Cl10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.69434071, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27513.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27514", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27514" }, { "name": "ICSD", "value": "16994" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27514" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium tetrachloroferrate" ], "chemicalFormula": "NaFeCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.178647541993275, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 672.6972419726588, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5219446380066666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2305, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8333333875000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4Fe4Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.68379648, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27514.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27515", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27515" }, { "name": "ICSD", "value": "17058" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27515" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium triantimony sulfide" ], "chemicalFormula": "TlSb3S5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.849827385308567, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 999.7667031998918, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6555084036458333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0036841663888962373, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6193999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl4Sb12S20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -151.84546149, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27515.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27517", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27517" }, { "name": "ICSD", "value": "1029" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27517" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium tetraiodocobaltate(II)" ], "chemicalFormula": "Rb2CoI4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8084702361617073, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 643.1061563398707, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8997080935714286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5542, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42857145714285716, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb4Co2I8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.82997944, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27517.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27519", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27519" }, { "name": "ICSD", "value": "18180" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27519" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraselenium(VI) oxide" ], "chemicalFormula": "SeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.980740990196696, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 565.8164413035846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8865910230859377, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.019213741093750514, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4312, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-42_1c", "name": "Space Group" }, { "scalars": 114, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Se8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -157.88461808, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27519.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2752", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2752" }, { "name": "ICSD", "value": "612192" }, { "name": "ICSD", "value": "612198" }, { "name": "ICSD", "value": "612199" }, { "name": "ICSD", "value": "612203" }, { "name": "ICSD", "value": "612185" }, { "name": "ICSD", "value": "612186" }, { "name": "ICSD", "value": "612188" }, { "name": "ICSD", "value": "58557" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2752" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gold niobium (1/3)" ], "chemicalFormula": "Nb3Au", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.878019365284764, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 145.22765724774976, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.06255929625000078, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.026769183749999925, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.25e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 331.0, 110.0, 110.0, 0.0, 0.0, 0.0 ], [ 110.0, 331.0, 110.0, 0.0, 0.0, 0.0 ], [ 110.0, 110.0, 331.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 41.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 41.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.6, -0.9, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, 3.6, -0.9, 0.0, 0.0, 0.0 ], [ -0.9, -0.9, 3.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 184.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 62.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 184.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 184.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 69.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb6Au2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.74505455, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2752.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27522", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27522" }, { "name": "ICSD", "value": "18301" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27522" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium dizirconate - beta" ], "chemicalFormula": "K2Zr2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9340215233849283, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 575.1352721883593, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.162748087916666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01473532740740957, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8226, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnna", "name": "Space Group" }, { "scalars": 52, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Zr8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -275.70625922, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27522.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27523", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27523" }, { "name": "ICSD", "value": "1047" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27523" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrachlorophosphorus(V) pentachlorovanadate(IV)" ], "chemicalFormula": "VPCl9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9760319137165374, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 673.9397814870997, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3397870911304763, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12019999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09090910454545455, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmme", "name": "Space Group" }, { "scalars": 67, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V2P2Cl18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.01049973, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27523.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27525", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27525" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27525" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "K3TlF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6367222014129794, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1591.4214147208652, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.733367949964, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7863, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pn3", "name": "Space Group" }, { "scalars": 201, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K24Tl8F48", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -332.1629069, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27525.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27526", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27526" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27526" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "K3InF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0246492198287918, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1520.0917275330673, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0210494093390006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.322100000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pn3", "name": "Space Group" }, { "scalars": 201, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K24In8F48", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -358.01625861, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27526.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27527", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27527" }, { "name": "ICSD", "value": "16325" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27527" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold telluride iodide (1/2/1)" ], "chemicalFormula": "Te2AuI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.416664088905579, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 259.29986494111273, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.09982890124999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005474885104166827, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmma", "name": "Space Group" }, { "scalars": 51, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Te4Au2I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.95485917, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27527.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27528", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27528" }, { "name": "ICSD", "value": "1964" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27528" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium iodide arsenide (4/3/2)" ], "chemicalFormula": "Cd4As2I3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.524101443410831, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2357.177948257156, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36260126944444454, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006281844652776591, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1726, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0004325708333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pa3", "name": "Space Group" }, { "scalars": 205, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cd32As16I24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -166.35310956, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27528.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27529", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27529" }, { "name": "ICSD", "value": "311" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27529" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Phosphorus iodide" ], "chemicalFormula": "PI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3597167034647173, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 406.9525098216965, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.05957463202380975, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2746, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3", "name": "Space Group" }, { "scalars": 173, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.5, 0.5, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.00781, -0.03903, 0.0 ], [ 0.0, 0.0, 0.0, -0.03903, -0.00781, 0.0 ], [ -0.06033, -0.06033, -0.04962, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.054052, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "P2I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.40131536, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27529.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2753", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2753" }, { "name": "ICSD", "value": "651232" }, { "name": "ICSD", "value": "653642" }, { "name": "ICSD", "value": "2647" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2753" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium sulfide (4/3)" ], "chemicalFormula": "Tl4S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.982960527650848, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 869.1335047976874, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5695721460267862, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008463477232141248, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8601000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.857142857142857e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tl16S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.38837564, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2753.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27532", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27532" }, { "name": "ICSD", "value": "16318" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27532" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead tetraselenosilicate" ], "chemicalFormula": "Si(PbSe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.823751665051485, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 864.8919665262914, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5287101906250002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8203999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Si4Pb8Se16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -121.93848884, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27532.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27533", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27533" }, { "name": "ICSD", "value": "1096" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27533" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palladium phosphide (15/2)" ], "chemicalFormula": "P2Pd15", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 10.512701220339379, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 261.9293078477682, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.262580591540616, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0012704058823524988, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "P2Pd15", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.86529317, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27533.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27535", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27535" }, { "name": "ICSD", "value": "1391" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27535" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium bis(iodate(V))", "Lautarite" ], "chemicalFormula": "Ca(IO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.374860209568001, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 591.9425350355647, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5434341352777778, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5813000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca4I8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -177.30861328, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27535.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27536", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27536" }, { "name": "ICSD", "value": "1107" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27536" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(V) bromide dioxide" ], "chemicalFormula": "UBrO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.5747124879160195, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 176.76064929533302, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.043037186875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11479999999999979, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2499999875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Br2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.12395532, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27536.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27537", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27537" }, { "name": "ICSD", "value": "1108" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27537" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium tellurate" ], "chemicalFormula": "Na2TeO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.127558679004761, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 382.31421137670014, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8287075646428568, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0025023348214281427, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8037, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8Te4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -142.00806491, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27537.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27539", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27539" }, { "name": "ICSD", "value": "81" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27539" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetralanthanum duo-dirhenium(IV) oxide" ], "chemicalFormula": "La2ReO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.377987073533379, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 244.87925296482103, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.2811286689062493, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0111999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La4Re2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -139.42044457, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27539.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2754", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2754" }, { "name": "ICSD", "value": "103497" }, { "name": "ICSD", "value": "632172" }, { "name": "ICSD", "value": "632245" }, { "name": "ICSD", "value": "106646" }, { "name": "ICSD", "value": "632239" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2754" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hafnium iron hydride (2/1/3)", "Iron hafnium (1/2)", "Hafnium iron (2/1)" ], "chemicalFormula": "Hf2Fe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.718145847871142, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 431.20246505213413, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18577450375000026, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.001056725, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Hf16Fe8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -231.41201481, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2754.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27540", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27540" }, { "name": "ICSD", "value": "6162" }, { "name": "ICSD", "value": "27698" }, { "name": "ICSD", "value": "245301" }, { "name": "ICSD", "value": "240781" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27540" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gibbsite", "Aluminium trihydroxide - gamma", "Aluminium hydroxide", "Aluminium hydroxide - alpha" ], "chemicalFormula": "Al(HO)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3905730770919624, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 433.4624070622259, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.119940757087143, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.016688959642856993, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.9963, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Al8H24O24", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -328.05204632, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27540.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27543", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27543" }, { "name": "ICSD", "value": "16145" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27543" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraarsenic trisulfide", "Dimorphite I" ], "chemicalFormula": "As4S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7805655272785876, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 945.6730529826585, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3960207803124994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004385117589287724, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3035, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "As16S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.19073316, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27543.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27544", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27544" }, { "name": "ICSD", "value": "1142" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27544" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricesium nonabromodibismuthate(III)" ], "chemicalFormula": "Cs3Bi2Br9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.332277675538168, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 588.6689892532986, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2775203678571427, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5995999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs3Bi2Br9", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.87859217, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27544.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27546", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27546" }, { "name": "ICSD", "value": "1130" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27546" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium chloride fluoride", "Rorisite" ], "chemicalFormula": "CaClF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9582921154726325, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 106.12187509915574, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.510879446483333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008431994999999581, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.6701999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca2Cl2F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.41147912, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27546.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27548", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27548" }, { "name": "ICSD", "value": "2542" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27548" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper ditellurate(IV)", "Rajite" ], "chemicalFormula": "CuTe2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.481667110957191, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 483.1583221482301, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3254221751562492, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04497407906249773, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu4Te8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -168.61283842, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27548.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27549", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27549" }, { "name": "ICSD", "value": "1156" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27549" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver dipotassium bismuthide" ], "chemicalFormula": "K2AgBi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.407316656281636, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 297.68132463060783, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34258090875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6777, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.75e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Ag2Bi2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.56501311, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27549.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2755", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2755" }, { "name": "ICSD", "value": "652385" }, { "name": "ICSD", "value": "80205" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2755" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silicon telluride" ], "chemicalFormula": "SiTe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.255404036881527, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 89.50912150687417, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.043320730000000175, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.043320730000000474, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.203333333333333e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Si1Te2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.58023456, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2755.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27552", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27552" }, { "name": "ICSD", "value": "1199" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27552" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead thallium iodide" ], "chemicalFormula": "TlPbI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.040287738713688, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 435.6214739582664, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6666730569999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011416748999999893, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1427000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl2Pb2I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.91478939, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27552.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27553", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27553" }, { "name": "ICSD", "value": "15206" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27553" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin(IV) ditantalate", "Thoreaulite" ], "chemicalFormula": "Ta2SnO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.162627683945804, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 214.79383185011176, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8019131263749997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18441050250000046, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4837999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta4Sn2O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -170.73646401, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27553.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27554", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27554" }, { "name": "ICSD", "value": "15732" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27554" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trisilver gold sulfide - beta", "Uytenbogaardite" ], "chemicalFormula": "Ag3AuS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.067571980844274, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 962.7868712758275, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2648783519791665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023121581041666506, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1802999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_132", "name": "Space Group" }, { "scalars": 213, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "432", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ag24Au8S16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -162.30029667, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27554.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27556", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27556" }, { "name": "ICSD", "value": "1266" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27556" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium niobium oxide" ], "chemicalFormula": "CsNbO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.5883236738749265, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 792.7465405616816, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8559256604999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.319, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs8Nb8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -303.60783079, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27556.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27559", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27559" }, { "name": "ICSD", "value": "2195" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27559" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "14-Sodium dicadmium oxide" ], "chemicalFormula": "Na14Cd2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9645335014922765, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 386.8703159782385, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4848861156500004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3840999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3", "name": "Space Group" }, { "scalars": 147, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na14Cd2O9", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.42987367, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27559.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2756", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2756" }, { "name": "ICSD", "value": "604934" }, { "name": "ICSD", "value": "604936" }, { "name": "ICSD", "value": "604939" }, { "name": "ICSD", "value": "604941" }, { "name": "ICSD", "value": "150962" }, { "name": "ICSD", "value": "57367" }, { "name": "ICSD", "value": "57368" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2756" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium silver (1/1)", "Silver cerium (1/1)", "Silver cerium (1/1) - LT" ], "chemicalFormula": "CeAg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.915176010899901, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 52.025048505046556, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.039664319999999975, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.028038569999999652, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008300000000000196, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.51052725, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce1Ag1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.85136634, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2756.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27561", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27561" }, { "name": "ICSD", "value": "1239" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27561" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium oxide (9/2)" ], "chemicalFormula": "Rb9O2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9697840859587457, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1350.8472708651511, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6746403461363635, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0327272727272725e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rb18O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -49.15156915, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27561.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27562", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27562" }, { "name": "ICSD", "value": "6157" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27562" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium tripalladium oxide" ], "chemicalFormula": "Na2Pd3O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.188661840145995, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.17271315324207, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.158469649444444, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.43409999999999993, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2Pd3O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.50308704, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27562.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27563", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27563" }, { "name": "ICSD", "value": "6321" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27563" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium tetraindium oxide" ], "chemicalFormula": "Rb2In4O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.793238811736158, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 212.74069187373615, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9224962499038463, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4515999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.107692307692308e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31m", "name": "Space Group" }, { "scalars": 162, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2In4O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.44209298, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27563.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27564", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27564" }, { "name": "ICSD", "value": "10061" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27564" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasodium diborate" ], "chemicalFormula": "Na4B2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4784880519125254, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 259.3871138995868, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4175781340530307, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6854, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8B4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -132.73599039, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27564.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27566", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27566" }, { "name": "ICSD", "value": "14158" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27566" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium platinum oxide (3/2/4)" ], "chemicalFormula": "K3(PtO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.545212845496675, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 342.2528326698076, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3930837283333328, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11111111666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K6Pt4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -89.75413286, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27566.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27568", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27568" }, { "name": "ICSD", "value": "1078" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27568" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium barium germanide (3/10/7)" ], "chemicalFormula": "Ba10Al3Ge7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.635057315066775, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1406.2957922780677, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5034823080000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003244480250000681, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0213687025, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba20Al6Ge14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -145.88167769, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27568.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2757", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2757" }, { "name": "ICSD", "value": "611689" }, { "name": "ICSD", "value": "58410" }, { "name": "ICSD", "value": "604362" }, { "name": "ICSD", "value": "151399" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2757" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold cadmium (1/1) - HT", "Gold cadmium (1/1)" ], "chemicalFormula": "CdAu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.04466543288952, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 39.38265011485742, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16625386499999983, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01478412722222222, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cd1Au1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -4.52108432, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2757.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27570", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27570" }, { "name": "ICSD", "value": "1267" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27570" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium tetrachloroferrate(III)" ], "chemicalFormula": "CsFeCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.561197462141295, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 857.2737171810588, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6747594717566665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4014, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8333332000000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs4Fe4Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -97.52241923, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27570.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27573", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27573" }, { "name": "ICSD", "value": "1968" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27573" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium decafluorotriantimonate(III)" ], "chemicalFormula": "NaSb3F10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.0330241575307175, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 476.17515082257535, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.7743932129928566, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.968, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3", "name": "Space Group" }, { "scalars": 173, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2Sb6F20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -133.46568659, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27573.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27575", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27575" }, { "name": "ICSD", "value": "1275" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27575" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Difluorotellurium(VI) tetrakis(oxopentafluorotellurate(VI))" ], "chemicalFormula": "Te5(O2F11)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5522774107994657, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1047.069841169844, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2262612440703227, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.867, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Te10O8F44", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -265.82245767, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27575.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27576", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27576" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27576" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Sc2GeO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.857935035839758, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 626.389649519502, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3217515357812495, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1263, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc12Ge6O30", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -390.14359299, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27576.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27577", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27577" }, { "name": "ICSD", "value": "8216" }, { "name": "ICSD", "value": "40449" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27577" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cadmium arsenide iodide (2/3/1)", "Dicadmium triarsenide iodide" ], "chemicalFormula": "Cd2As3I", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.6687176322184465, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 337.7434734130819, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.21378971666666638, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0021517983333341206, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7611999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 61.0, 30.0, 19.0, 0.0, -6.0, 0.0 ], [ 30.0, 60.0, 22.0, 0.0, -4.0, 0.0 ], [ 19.0, 22.0, 58.0, 0.0, -2.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.0, 0.0, -4.0 ], [ -6.0, -4.0, -2.0, 0.0, 16.0, 0.0 ], [ 0.0, 0.0, 0.0, -4.0, 0.0, 22.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 22.6, -9.5, -3.4, 0.0, 5.7, 0.0 ], [ -9.5, 23.8, -6.1, 0.0, 1.6, 0.0 ], [ -3.4, -6.1, 20.8, 0.0, 0.3, 0.0 ], [ 0.0, 0.0, 0.0, 52.5, 0.0, 10.1 ], [ 5.7, 1.6, 0.3, 0.0, 63.7, 0.0 ], [ 0.0, 0.0, 0.0, 10.1, 0.0, 47.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 35.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cd4As6I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.20942685, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27577.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27578", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27578" }, { "name": "ICSD", "value": "9919" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27578" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octasulfur bis(hexafluoroarsenate)" ], "chemicalFormula": "As(S2F3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5104896862191546, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 3356.645425311867, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8345363024672727, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.681818181818182e-10, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "As16S64F96", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -755.50311726, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27578.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27579", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27579" }, { "name": "ICSD", "value": "10370" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27579" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrasodium diphosphate(V)" ], "chemicalFormula": "Na4P2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.506457947411797, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 704.6458317053443, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.627413850572344, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.416, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na16P8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -319.40320517, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27579.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2758", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2758" }, { "name": "ICSD", "value": "182720" }, { "name": "ICSD", "value": "53949" }, { "name": "ICSD", "value": "52429" }, { "name": "ICSD", "value": "28901" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2758" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Strontium selenide", "Strontium selenide (1/1)" ], "chemicalFormula": "SrSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.416865462779289, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 62.62644307171697, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.068348699296875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.231, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 92.0, 15.0, 15.0, 0.0, -0.0, 0.0 ], [ 15.0, 92.0, 15.0, 0.0, 0.0, -0.0 ], [ 15.0, 15.0, 92.0, -0.0, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, 22.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 22.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 22.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.4, -1.6, -1.6, 0.0, 0.0, -0.0 ], [ -1.6, 11.4, -1.6, -0.0, -0.0, 0.0 ], [ -1.6, -1.6, 11.4, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 46.5, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, 0.0, 46.5, -0.0 ], [ -0.0, 0.0, 0.0, -0.0, -0.0, 46.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.41, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr1Se1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.31015358, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2758.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27580", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27580" }, { "name": "ICSD", "value": "10400" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27580" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc arsenate(III)", "Reinerite" ], "chemicalFormula": "Zn3(AsO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.031314431337249, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 728.366697737975, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7750690865909087, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5393, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zn12As8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -232.23132454, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27580.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27581", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27581" }, { "name": "ICSD", "value": "10402" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27581" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead dichloride dodecafluoride" ], "chemicalFormula": "Pb7(ClF6)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.6242926652304694, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 380.9873265231524, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5484948171809525, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.207599999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6", "name": "Space Group" }, { "scalars": 174, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb7Cl2F12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.97369831, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27581.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27583", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27583" }, { "name": "ICSD", "value": "14037" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27583" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Distrontium phyllo-hexaphosphate" ], "chemicalFormula": "Sr2P6O17", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0016833788356982, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 700.4345101338099, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8697282437928573, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.326, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr4P12O34", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -359.01450569, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27583.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27585", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27585" }, { "name": "ICSD", "value": "15278" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27585" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium heptazirconium 18-chloride" ], "chemicalFormula": "K2Zr7Cl18", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.161185726411133, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 711.725050283938, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0979800680992593, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015445188518518727, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07407407407407407, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Zr7Cl18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -141.25506999, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27585.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27587", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27587" }, { "name": "ICSD", "value": "41369" }, { "name": "ICSD", "value": "15694" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27587" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium lead (8/3)", "Lead lithium (3/8)" ], "chemicalFormula": "Li8Pb3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.318160348769354, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 211.4260053777955, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3276049954545454, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Li8Pb3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.9749297, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27587.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27588", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27588" }, { "name": "ICSD", "value": "1291" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27588" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Beryllium bis(catena-phosphate(V)) - II" ], "chemicalFormula": "Be(PO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5329623207399927, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 437.8069264458827, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.799413711243387, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.026, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Be4P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -260.53645395, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27588.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27589", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27589" }, { "name": "ICSD", "value": "1292" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27589" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper dioxide bis(phosphate(V))" ], "chemicalFormula": "Cu5(PO5)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.419470575962871, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 202.77215443665273, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.661267374040616, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0004004617646939934, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05882354117647058, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cu5P2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.87834916, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27589.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2759", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2759" }, { "name": "ICSD", "value": "103503" }, { "name": "ICSD", "value": "103504" }, { "name": "ICSD", "value": "632313" }, { "name": "ICSD", "value": "603961" }, { "name": "ICSD", "value": "603963" }, { "name": "ICSD", "value": "632316" }, { "name": "ICSD", "value": "632286" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2759" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron holmium (23/6)", "Iron holmium hydride (23/6/16)", "Holmium iron (6/23)" ], "chemicalFormula": "Ho6Fe23", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.778598034304636, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 430.14768279815115, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.06254825241379276, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014371703448276207, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6993180793103448, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho6Fe23", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -223.89894533, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2759.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27590", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27590" }, { "name": "ICSD", "value": "16091" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27590" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium nonaboranate(14)" ], "chemicalFormula": "CsB9H14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5733760375766557, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 515.7007261820779, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2573268794033332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06400201312497522, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8007, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2B18H28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -224.98902525, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27590.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27594", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27594" }, { "name": "ICSD", "value": "18097" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27594" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nonalead tetraarsenic sulfide", "Gratonite" ], "chemicalFormula": "As4(Pb3S5)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.8913400270568825, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 745.6523640679576, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7495573482477675, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0008632819642873102, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5730999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "As4Pb9S15", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -124.88745634, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27594.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27595", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27595" }, { "name": "ICSD", "value": "20029" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27595" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium octafluororhenate" ], "chemicalFormula": "K2ReF8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.071875737193352, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 679.228165968259, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8086303388200005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0682, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09090908863636364, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Re4F32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -227.60230709, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27595.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27599", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27599" }, { "name": "ICSD", "value": "1307" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27599" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium heptafluorodiindate" ], "chemicalFormula": "KIn2F7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.284704475299344, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 622.7518224945889, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9328015533329994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9021999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4In8F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -183.25553372, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27599.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-276", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-276" }, { "name": "ICSD", "value": "646882" }, { "name": "ICSD", "value": "646886" }, { "name": "ICSD", "value": "104983" }, { "name": "ICSD", "value": "646868" }, { "name": "ICSD", "value": "105397" }, { "name": "ICSD", "value": "646871" }, { "name": "ICSD", "value": "154459" }, { "name": "ICSD", "value": "646879" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-276" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel terbium (2/1)", "Terbium nickel (1/2)" ], "chemicalFormula": "TbNi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.972842889108641, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.01530286239162, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.43723218722222157, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb2Ni4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.98521461, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-276.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2760", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2760" }, { "name": "ICSD", "value": "167353" }, { "name": "ICSD", "value": "39297" }, { "name": "ICSD", "value": "20695" }, { "name": "ICSD", "value": "63503" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2760" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Niobium carbide (6/5)", "Niobium carbide (6/5) - delta'" ], "chemicalFormula": "Nb6C5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.503641134812654, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 136.64954329044818, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5387841676136366, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5.818181818181818e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 424.0, 146.0, 136.0, 0.0, 11.0, 0.0 ], [ 146.0, 442.0, 132.0, 0.0, 26.0, 0.0 ], [ 136.0, 132.0, 458.0, 0.0, -25.0, 0.0 ], [ 0.0, 0.0, 0.0, 154.0, 0.0, 27.0 ], [ 11.0, 26.0, -25.0, 0.0, 182.0, 0.0 ], [ 0.0, 0.0, 0.0, 27.0, 0.0, 176.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.8, -0.7, -0.6, 0.0, -0.2, 0.0 ], [ -0.7, 2.7, -0.6, 0.0, -0.4, 0.0 ], [ -0.6, -0.6, 2.6, 0.0, 0.5, 0.0 ], [ 0.0, 0.0, 0.0, 6.7, 0.0, -1.0 ], [ -0.2, -0.4, 0.5, 0.0, 5.6, 0.0 ], [ 0.0, 0.0, 0.0, -1.0, 0.0, 5.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 239.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 161.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 239.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 159.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 239.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 163.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nb6C5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -112.75012497, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2760.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27600", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27600" }, { "name": "ICSD", "value": "20202" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27600" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmiun phosphate" ], "chemicalFormula": "Cd3(PO4)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.963246398031868, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 705.5025986664571, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.250737983937728, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02050431698717947, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2063, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cd12P8O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -306.71566534, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27600.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27603", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27603" }, { "name": "ICSD", "value": "20260" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27603" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium gallium cobalt (6/21/7)" ], "chemicalFormula": "Ho6(Ga3Co)7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.296371584411295, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1147.3927252348033, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.48210483205882326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009895694005457756, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.005199999999999427, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.05087043529411765, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mbm", "name": "Space Group" }, { "scalars": 127, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ho12Ga42Co14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -314.58170556, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27603.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27606", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27606" }, { "name": "ICSD", "value": "168665" }, { "name": "ICSD", "value": "20292" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27606" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium arsenide (1/2)" ], "chemicalFormula": "ZrAs2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.836500923714802, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 234.21424067268399, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8404592824999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 7.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 199.0, 60.0, 74.0, 0.0, 0.0, 0.0 ], [ 60.0, 209.0, 63.0, 0.0, 0.0, 0.0 ], [ 74.0, 63.0, 188.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 59.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 95.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 71.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.1, -1.2, -2.0, 0.0, 0.0, 0.0 ], [ -1.2, 5.5, -1.4, 0.0, 0.0, 0.0 ], [ -2.0, -1.4, 6.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 16.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 71.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 70.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4As8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.54579435, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27606.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27607", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27607" }, { "name": "ICSD", "value": "617074" }, { "name": "ICSD", "value": "20319" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27607" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth selenide (4/3)", "Laitakarite" ], "chemicalFormula": "Bi4Se3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.063950394758514, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 220.9126698583097, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.27265899368303587, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006280465714285199, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Bi4Se3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.90776967, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27607.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27608", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27608" }, { "name": "ICSD", "value": "1322" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27608" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Tetraberyllium oxide tellurate" ], "chemicalFormula": "Be4TeO7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.08438899527728, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 112.06534628164151, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5906008890625003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2806999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "F-43m", "name": "Space Group" }, { "scalars": 216, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -0.06303, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -0.06303, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.06303 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03639, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Be4Te1O7", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.78069007, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27608.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27609", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27609" }, { "name": "ICSD", "value": "20337" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27609" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium iron silicide (3/2/7)" ], "chemicalFormula": "U3Fe2Si7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.721030087517825, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 194.6666671533665, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.44403584791666734, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32511605833333335, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U3Fe2Si7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.11106879, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27609.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27612", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27612" }, { "name": "ICSD", "value": "20457" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27612" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Borine hydrazine" ], "chemicalFormula": "BH7N2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.9509429849684028, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 640.9258488802714, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.33599843205166663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21518048112499955, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.6370000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "B8H56N16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -388.97289535, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27612.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27615", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27615" }, { "name": "ICSD", "value": "20736" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27615" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium cyclo-tetraphosphate(V)" ], "chemicalFormula": "U(PO3)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9231628737770485, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 468.9075448797745, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8449518913165264, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2829999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11764706176470589, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cm", "name": "Space Group" }, { "scalars": 8, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2P8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -264.1562024, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27615.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27616", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27616" }, { "name": "ICSD", "value": "21009" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27616" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium sulfide chloride" ], "chemicalFormula": "ErSCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.551632490133028, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 171.30396494037808, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.6032800991075007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9329, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er2S2Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.19553142, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27616.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27617", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27617" }, { "name": "ICSD", "value": "21011" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27617" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium tetrafluoride selenide" ], "chemicalFormula": "Ce2SeF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.264535775769959, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 115.35454082785849, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.7306096890505356, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2857142857142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce2Se1F4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.16657289, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27617.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27618", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27618" }, { "name": "ICSD", "value": "104" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27618" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octasodium digallate" ], "chemicalFormula": "Na8Ga2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0801051936686084, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 938.8408553660328, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8901929253676475, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2588000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na32Ga8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -313.32155997, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27618.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2762", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2762" }, { "name": "ICSD", "value": "104601" }, { "name": "ICSD", "value": "104602" }, { "name": "ICSD", "value": "641183" }, { "name": "ICSD", "value": "641180" }, { "name": "ICSD", "value": "641175" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2762" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iridium yttrium (2/1)" ], "chemicalFormula": "YIr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.359639642215837, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.47339395266528, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7961231466666673, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 286.0, 151.0, 151.0, 0.0, 0.0, 0.0 ], [ 151.0, 286.0, 151.0, 0.0, 0.0, 0.0 ], [ 151.0, 151.0, 286.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 104.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 104.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 104.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.5, -1.9, -1.9, 0.0, 0.0, 0.0 ], [ -1.9, 5.5, -1.9, 0.0, 0.0, 0.0 ], [ -1.9, -1.9, 5.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 196.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 196.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 86.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 196.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 90.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y2Ir4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.17943288, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2762.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27622", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27622" }, { "name": "ICSD", "value": "21058" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27622" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium lead oxide" ], "chemicalFormula": "Na2PbO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.186869696129988, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 730.3823050859652, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5999173619999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4071, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na16Pb8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -182.3352199, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27622.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27623", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27623" }, { "name": "ICSD", "value": "21059" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27623" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexasodium lead oxide" ], "chemicalFormula": "Na6PbO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7672732400859537, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 721.3563411310082, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.459836558181818, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06061189931818145, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3501000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na24Pb4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.27354638, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27623.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27625", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27625" }, { "name": "ICSD", "value": "22031" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27625" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Germanium phosphide bromide (9.5/2/2)" ], "chemicalFormula": "Ge19(PBr)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.123830642293533, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1182.0362403505749, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16653470101410944, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4055, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43n", "name": "Space Group" }, { "scalars": 218, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ge38P8Br8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -240.93079934, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27625.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27626", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27626" }, { "name": "ICSD", "value": "22033" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27626" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Germanium arsenide iodide (9.5/2/2)" ], "chemicalFormula": "Ge19(AsI)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.709108341382199, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1272.4822714987506, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08811586685185144, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0012225626543207468, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0131000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-43n", "name": "Space Group" }, { "scalars": 218, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ge38As8I8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -229.83965096, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27626.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27628", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27628" }, { "name": "ICSD", "value": "105" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27628" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tellurium chloride (3/2)" ], "chemicalFormula": "Te3Cl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.363336674873124, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 690.6608660567161, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5275308028040001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01346700887500063, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3481999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Te12Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -58.29040543, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27628.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27629", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27629" }, { "name": "ICSD", "value": "22075" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27629" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricesium phyllo-nonachlorodiantimonate - alpha" ], "chemicalFormula": "Cs3Sb2Cl9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.17965912615723, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 502.0343939654217, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8131352770957145, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3937, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs3Sb2Cl9", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -47.48405659, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27629.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2763", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2763" }, { "name": "ICSD", "value": "32514" }, { "name": "ICSD", "value": "96199" }, { "name": "ICSD", "value": "169442" }, { "name": "ICSD", "value": "160208" }, { "name": "ICSD", "value": "28180" }, { "name": "ICSD", "value": "645656" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2763" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neodymium oxide - A", "Dineodymium trioxide - nanocrystalline", "Neodymium oxide" ], "chemicalFormula": "Nd2O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.10851356441781, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 78.60177578059773, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.76884760275, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029802270500002948, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.812, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nd2O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.07747352, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2763.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27630", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27630" }, { "name": "ICSD", "value": "22080" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27630" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium chloride" ], "chemicalFormula": "CrCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.632721262493337, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.75894192445875, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5604495561950005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001382091666666696, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4075, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7500001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.28381283, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27630.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27632", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27632" }, { "name": "ICSD", "value": "22096" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27632" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium hexachlorotechnetate(IV)" ], "chemicalFormula": "K2TcCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.535486366591779, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 254.70767216675938, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.725057546062222, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1425999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333332222222223, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Tc1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.60509613, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27632.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27634", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27634" }, { "name": "ICSD", "value": "22103" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27634" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Titanium bromide" ], "chemicalFormula": "TiBr4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.658785953032017, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 918.0427986088354, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2349756178333338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0006199877499994955, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7818, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ti4Br16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.35630285, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27634.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27635", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27635" }, { "name": "ICSD", "value": "22104" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27635" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium hexaiodostannate" ], "chemicalFormula": "Rb2SnI6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.193640328110805, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 416.188925526172, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8709076355555554, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011617750972221952, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12429999999999986, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.555555555555556e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Sn1I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.89281513, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27635.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27636", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27636" }, { "name": "ICSD", "value": "22105" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27636" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium hexaiodostannate" ], "chemicalFormula": "Cs2SnI6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.333490250464883, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 439.1127444205331, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9252184888888889, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2884, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Sn1I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.16211711, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27636.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27637", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27637" }, { "name": "ICSD", "value": "22106" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27637" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel bromide" ], "chemicalFormula": "NiBr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.9725301428744935, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 72.9668938282688, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36441785666666665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6657750333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 69.0, 20.0, 5.0, 0.0, 0.0, 0.0 ], [ 20.0, 69.0, 5.0, -0.0, 0.0, 0.0 ], [ 5.0, 5.0, 11.0, -0.0, 0.0, 0.0 ], [ 0.0, -0.0, -0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 25.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 16.1, -4.2, -5.9, -9.2, 0.0, 0.0 ], [ -4.2, 16.1, -5.9, 9.2, 0.0, 0.0 ], [ -5.9, -5.9, 99.6, 0.0, 0.0, 0.0 ], [ -9.2, 9.2, 0.0, 1901.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1901.7, -18.4 ], [ 0.0, 0.0, 0.0, 0.0, -18.4, 40.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 49.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni1Br2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.12841932, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27637.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27638", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27638" }, { "name": "ICSD", "value": "22108" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27638" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Nickel iodide" ], "chemicalFormula": "NiI2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.584908245385327, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 92.91509827441622, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10095811666666658, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666666666666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 64.0, 21.0, 7.0, 0.0, -0.0, 0.0 ], [ 21.0, 64.0, 7.0, -0.0, -0.0, 0.0 ], [ 7.0, 7.0, 5.0, 0.0, -0.0, -0.0 ], [ 0.0, -0.0, 0.0, 1.0, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, 1.0, 0.0 ], [ 0.0, -0.0, -0.0, -0.0, 0.0, 22.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 18.9, -4.1, -19.7, -0.7, 0.0, -0.0 ], [ -4.1, 18.9, -19.7, 0.7, -0.0, 0.0 ], [ -19.7, -19.7, 254.4, 0.0, 0.0, 0.0 ], [ -0.7, 0.7, 0.0, 1415.3, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 1415.3, -1.4 ], [ -0.0, 0.0, 0.0, 0.0, -1.4, 46.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 22.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 35.96, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ni1I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.11812902, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27638.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27639", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27639" }, { "name": "ICSD", "value": "22120" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27639" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iodine(I) bromide" ], "chemicalFormula": "IBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4148136136235734, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.13162970734047, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08655010249999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4022999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1.0, -0.0, 1.0, 0.0, -0.0, 0.0 ], [ -0.0, 17.0, 5.0, 0.0, -0.0, 0.0 ], [ 1.0, 5.0, 4.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 1403.3, 184.5, -533.7, 0.0, 0.0, 0.0 ], [ 184.5, 115.6, -176.9, 0.0, 0.0, 0.0 ], [ -533.7, -176.9, 568.9, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 687.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 2229.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1809.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 10.8, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "I2Br2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -6.64234845, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27639.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2764", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2764" }, { "name": "ICSD", "value": "641509" }, { "name": "ICSD", "value": "182514" }, { "name": "ICSD", "value": "641495" }, { "name": "ICSD", "value": "107034" }, { "name": "ICSD", "value": "158269" }, { "name": "ICSD", "value": "641503" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2764" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum nickel (1/3)" ], "chemicalFormula": "LaNi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.55473171893979, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 183.42339015761135, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32772533437499973, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00028166599265144754, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018299999999999983, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La3Ni9", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.70424651, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2764.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27640", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27640" }, { "name": "ICSD", "value": "1397" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27640" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cadmium bis(iodate(V))" ], "chemicalFormula": "Cd(IO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.135550301408712, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 597.8157567897888, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0429093394444453, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.2739000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cd4I8O24", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -154.95232863, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27640.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27641", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27641" }, { "name": "ICSD", "value": "22130" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27641" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium trio-tribromide" ], "chemicalFormula": "CsBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5775707887962014, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 691.8054937853448, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.996392711875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1967, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.125e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cs4Br12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.91292043, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27641.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27642", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27642" }, { "name": "ICSD", "value": "22132" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27642" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Protactinium(V) bromide - beta" ], "chemicalFormula": "PaBr5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.867944532078956, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1082.8103370372035, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4525069675000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9592, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pa4Br20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -105.43197234, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27642.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27643", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27643" }, { "name": "ICSD", "value": "22134" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27643" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium hexachloromolybdate(III)" ], "chemicalFormula": "K3MoCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4484477981515798, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1155.5261574239735, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8994915499559997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.002988757875001191, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6431, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.30000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K12Mo4Cl24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -162.70801668, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27643.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27645", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27645" }, { "name": "ICSD", "value": "22139" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27645" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Di-mue-chloro-bis(tetrachlororhenium(V))" ], "chemicalFormula": "ReCl5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.374321635472952, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1430.9469407983472, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0647413777166665, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33333333125000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Re8Cl40", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -200.80929572, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27645.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27647", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27647" }, { "name": "ICSD", "value": "22146" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27647" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold(III) chloride" ], "chemicalFormula": "AuCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.790952398487707, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 531.4589687382004, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6984177974449999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.345, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Au4Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.3177944, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27647.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27648", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27648" }, { "name": "ICSD", "value": "106" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27648" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tellurium bromide (2/1)" ], "chemicalFormula": "Te2Br", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.914376340633864, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 905.8373978920985, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16949534791666684, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6562999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Te16Br8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.37864867, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27648.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27649", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27649" }, { "name": "ICSD", "value": "22206" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27649" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium diuranate" ], "chemicalFormula": "BaU2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.580601357108771, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 317.79081772175243, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6512740118750004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00982060649999994, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0533, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2U4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -181.32176008, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27649.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2765", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2765" }, { "name": "ICSD", "value": "600546" }, { "name": "ICSD", "value": "43661" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2765" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium boride (1/1)" ], "chemicalFormula": "PuB", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.311298092739039, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 34.3687221129412, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5467478732291671, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8538095067968747, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5992501, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1B1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.916802, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2765.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27650", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27650" }, { "name": "ICSD", "value": "22222" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27650" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium octadecahydroeicosaborate" ], "chemicalFormula": "RbB10H9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.520542531374937, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1770.457460272762, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2609233650248335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08006335117803065, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4008, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb8B80H72", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -817.01380765, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27650.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27652", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27652" }, { "name": "ICSD", "value": "22233" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27652" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium diiodide" ], "chemicalFormula": "ThI2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.230263813256441, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 517.9670571473954, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0670975033333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010169771944444683, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3633333333333335e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th4I8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.60535972, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27652.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27653", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27653" }, { "name": "ICSD", "value": "95202" }, { "name": "ICSD", "value": "95203" }, { "name": "ICSD", "value": "22247" }, { "name": "ICSD", "value": "151758" }, { "name": "ICSD", "value": "246420" }, { "name": "ICSD", "value": "246421" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27653" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium aluminium tetradeuteride - alpha", "Lithium tetradeuterioaluminate", "Lithium aluminium deuteride - alpha", "Lithium aluminium hydride" ], "chemicalFormula": "LiAlH4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.9210329992755197, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 273.7126252550372, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.24082222866333325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.009057102083333213, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.729, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4Al4H16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.24292939, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27653.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27655", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27655" }, { "name": "ICSD", "value": "107" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27655" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tellurium iodide (2/1)" ], "chemicalFormula": "Te2I", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.05594713575629, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1003.9651559421075, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.059411868333333416, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6558000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Te16I8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -63.85700084, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27655.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27656", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27656" }, { "name": "ICSD", "value": "1434" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27656" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrazinc bis(hexathiodiphosphate(V))hexathiodiphosphate(IV)" ], "chemicalFormula": "Zn2(PS3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3552292779767714, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 722.4217404492761, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7854703739891582, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7947000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zn4P6S18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -121.87246279, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27656.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27657", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27657" }, { "name": "ICSD", "value": "23032" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27657" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium borate *" ], "chemicalFormula": "Ca2B6O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.793524561469749, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 763.2774356706237, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0825865882236845, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.639, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca8B24O44", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -596.81328825, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27657.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27658", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27658" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27658" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li5B4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.1916010272505768, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 108.62473713343834, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5074679981481481, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6504384766666664, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.023800000000000043, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.54e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Li5B4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.69117229, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27658.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27659", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27659" }, { "name": "ICSD", "value": "660161" }, { "name": "ICSD", "value": "23044" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27659" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium platinum (1:4)" ], "chemicalFormula": "PuPt4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 16.976659378588355, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 100.19343371681018, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3907061333749994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.15791429600000306, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9064447400000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1Pt4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.50467474, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27659.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27660", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27660" }, { "name": "ICSD", "value": "23081" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27660" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Barium diiron(III) sulfide - beta" ], "chemicalFormula": "Ba(FeS2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.2086797224924455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 148.85502908430007, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.243620688035715, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09328071714285802, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2665122857142857, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 151.0, 16.0, 16.0, 0.0, 0.0, 0.0 ], [ 16.0, 55.0, 30.0, -8.0, 0.0, -0.0 ], [ 16.0, 30.0, 55.0, 8.0, 0.0, -0.0 ], [ 0.0, -8.0, 8.0, 20.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 14.0, 0.0 ], [ 0.0, -0.0, -0.0, 0.0, 0.0, 14.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.9, -1.3, -1.3, -0.0, -0.0, -0.0 ], [ -1.3, 33.3, -21.1, 21.8, -0.0, 0.0 ], [ -1.3, -21.1, 33.3, -21.8, -0.0, 0.0 ], [ -0.0, 21.8, -21.8, 66.4, 0.0, -0.0 ], [ -0.0, -0.0, -0.0, 0.0, 70.3, 0.0 ], [ -0.0, 0.0, 0.0, -0.0, -0.0, 70.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.87, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba1Fe2S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.41187516, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27660.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27661", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27661" }, { "name": "ICSD", "value": "23084" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27661" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diuranium uranium(V) dioxide chloride" ], "chemicalFormula": "U2Cl5O2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.693721733131437, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 242.45221342798862, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.696023968755556, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3333333444444444, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Cl5O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.58862303, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27661.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27662", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27662" }, { "name": "ICSD", "value": "23120" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27662" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium trio-diiodidebromide" ], "chemicalFormula": "CsI2Br", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.003823115756447, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 774.0981343108014, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.939456680625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9762, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6875e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs4I8Br4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.12229961, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27662.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27664", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27664" }, { "name": "ICSD", "value": "23137" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27664" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrachlorophosphorus(V) di-mue-chloro-bis(tetrachlorotitanate)" ], "chemicalFormula": "TiPCl9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0606993365247788, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 641.2948453436546, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.528997984918355, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000523568579545497, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1639, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti2P2Cl18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.81391312, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27664.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27666", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27666" }, { "name": "ICSD", "value": "23171" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27666" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iridium chloride - alpha" ], "chemicalFormula": "IrCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.88951309509002, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 202.80018040011734, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9268736811949996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8911, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ir2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.67120729, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27666.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27668", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27668" }, { "name": "ICSD", "value": "23227" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27668" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gallium magnesium (5:2)" ], "chemicalFormula": "Mg2Ga5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.872309078785023, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 270.75768890207894, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1199578792857144, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Mg4Ga10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.3620852, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27668.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27669", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27669" }, { "name": "ICSD", "value": "23230" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27669" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cyclo-hexasulfur diimide - I" ], "chemicalFormula": "HS3N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6472845009057846, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 896.8356613996233, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4214058723874999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08068609886914047, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0889, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H8S24N8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -189.53995055, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27669.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2767", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2767" }, { "name": "ICSD", "value": "635562" }, { "name": "ICSD", "value": "103989" }, { "name": "ICSD", "value": "635549" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2767" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gallium titanium (1/1)" ], "chemicalFormula": "TiGa", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.1976839267441015, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 63.011529477260574, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4669165858333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 200.0, 58.0, 82.0, 0.0, 0.0, 0.0 ], [ 58.0, 200.0, 82.0, 0.0, 0.0, 0.0 ], [ 82.0, 82.0, 188.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 105.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 105.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 47.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.2, -0.8, -2.4, 0.0, 0.0, 0.0 ], [ -0.8, 6.2, -2.4, 0.0, 0.0, 0.0 ], [ -2.4, -2.4, 7.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 21.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 72.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.24, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2Ga2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.7256023, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2767.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27670", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27670" }, { "name": "ICSD", "value": "23253" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27670" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrarubidium catena-pentathiodiindate" ], "chemicalFormula": "Rb4In2S5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.31173152926524, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 733.8975644627061, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3185125209375004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.006042063409091192, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0926, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb8In4S10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.26061374, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27670.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27672", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27672" }, { "name": "ICSD", "value": "23281" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27672" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diniobium pentaphosphide - prepared at about 4000 MPA and 1273 K" ], "chemicalFormula": "Nb2P5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.0250612517635, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 450.31491423421227, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5596900154251705, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.004038768316328323, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.214285714285714e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb8P20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -204.70312403, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27672.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27673", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27673" }, { "name": "ICSD", "value": "23284" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27673" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tantalum tetrathiophosphate duo-disulfide" ], "chemicalFormula": "TaPS6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.037006335980309, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1768.5184513458228, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0354554104650298, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8658000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/acd", "name": "Space Group" }, { "scalars": 142, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta8P8S48", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -370.63016697, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27673.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27674", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27674" }, { "name": "ICSD", "value": "23302" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27674" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentapotassium triarsenate" ], "chemicalFormula": "K5As3O10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.959348721464279, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1302.3516966194843, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0342356220833326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.057, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K20As12O40", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -393.6691598, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27674.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27677", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27677" }, { "name": "ICSD", "value": "23336" }, { "name": "ICSD", "value": "602356" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27677" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Potassium copper(I/II) sulfide (1/4/3)", "Potassium copper sulfide (1/4/3)" ], "chemicalFormula": "KCu4S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.612180046873724, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 140.2248413815447, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6585749790234381, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mmm", "name": "Space Group" }, { "scalars": 123, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 94.0, 19.0, 36.0, 0.0, 0.0, 0.0 ], [ 19.0, 94.0, 36.0, 0.0, 0.0, 0.0 ], [ 36.0, 36.0, 62.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 15.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 13.6, 0.3, -8.1, 0.0, 0.0, 0.0 ], [ 0.3, 13.6, -8.1, 0.0, 0.0, 0.0 ], [ -8.1, -8.1, 25.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 67.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 67.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 59.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 48.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.71, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K1Cu4S3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.15599642, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27677.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27678", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27678" }, { "name": "ICSD", "value": "23337" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27678" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Yttrium chloride (2/3)" ], "chemicalFormula": "Y2Cl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.432884908853996, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 274.91542541421336, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2050870339560005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7587000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 34.0, 14.0, 15.0, 0.0, 17.0, 0.0 ], [ 14.0, 66.0, 14.0, 0.0, 6.0, 0.0 ], [ 15.0, 14.0, 30.0, 0.0, 15.0, 0.0 ], [ 0.0, 0.0, 0.0, 10.0, 0.0, 3.0 ], [ 17.0, 6.0, 15.0, 0.0, 17.0, 0.0 ], [ 0.0, 0.0, 0.0, 3.0, 0.0, 19.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 63.4, -8.6, 4.4, 0.0, -64.6, 0.0 ], [ -8.6, 18.0, -9.0, 0.0, 10.0, 0.0 ], [ 4.4, -9.0, 63.6, 0.0, -56.9, 0.0 ], [ 0.0, 0.0, 0.0, 108.5, 0.0, -15.1 ], [ -64.6, 10.0, -56.9, 0.0, 170.1, 0.0 ], [ 0.0, 0.0, 0.0, -15.1, 0.0, 55.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 4.95, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y4Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.44691628, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27678.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27679", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27679" }, { "name": "ICSD", "value": "23354" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27679" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum(I) bromide" ], "chemicalFormula": "LaBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.621207561283944, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 157.2496523473324, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2759214437500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09497914125000051, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.448296, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La2Br2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.21325986, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27679.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2768", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2768" }, { "name": "ICSD", "value": "87345" }, { "name": "ICSD", "value": "42358" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2768" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium arsenide (2/1)" ], "chemicalFormula": "Ba2As", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.929999001993966, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 235.49046942895836, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8221283033333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07975071641025755, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0017027, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ba4As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -21.95610253, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2768.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27682", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27682" }, { "name": "ICSD", "value": "23450" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27682" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium tin sulfide (1/1/2)" ], "chemicalFormula": "NaSnS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7768759155656535, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 90.49498861778235, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0189889332812503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04361325387498649, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.85e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na1Sn1S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.32720647, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27682.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27683", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27683" }, { "name": "ICSD", "value": "23451" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27683" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium tin sulfide (1/1/2)" ], "chemicalFormula": "LiSnS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9284572811831713, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 80.21946387855021, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0067143020312503, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0803410056249989, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.4e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li1Sn1S2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -16.87411529, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27683.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27684", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27684" }, { "name": "ICSD", "value": "23478" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27684" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thallium oxide (4/3)" ], "chemicalFormula": "Tl4O3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.508465085230158, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 302.30927161527876, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9463808998214286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0917000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tl8O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.58242667, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27684.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27686", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27686" }, { "name": "ICSD", "value": "23542" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27686" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicadmium diphosphate(V)" ], "chemicalFormula": "Cd2P2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.657356519969703, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 284.3524381300674, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.36635136090368, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7107, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cd4P4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -136.60319497, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27686.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27687", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27687" }, { "name": "ICSD", "value": "23621" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27687" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium phosphide (1/7)" ], "chemicalFormula": "LiP7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.157539438339633, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1377.709275162579, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16224373036458406, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6526999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/acd", "name": "Space Group" }, { "scalars": 142, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Li8P56", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -328.34460357, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27687.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27688", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27688" }, { "name": "ICSD", "value": "23649" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27688" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium hexaiodotellurate(IV)" ], "chemicalFormula": "K2TeI6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.934885859526607, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 816.3449673256627, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7627887527777778, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7434999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Te2I12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.63930501, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27688.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27689", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27689" }, { "name": "ICSD", "value": "23691" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27689" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Phosphonium bromide" ], "chemicalFormula": "PH4Br", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.354032231367969, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 162.11480126049233, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26729795126253936, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9898000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "P2H8Br2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.19386113, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27689.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2769", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2769" }, { "name": "ICSD", "value": "639390" }, { "name": "ICSD", "value": "639391" }, { "name": "ICSD", "value": "639394" }, { "name": "ICSD", "value": "639395" }, { "name": "ICSD", "value": "639399" }, { "name": "ICSD", "value": "639402" }, { "name": "ICSD", "value": "180149" }, { "name": "ICSD", "value": "180150" }, { "name": "ICSD", "value": "180151" }, { "name": "ICSD", "value": "180152" }, { "name": "ICSD", "value": "180153" }, { "name": "ICSD", "value": "164282" }, { "name": "ICSD", "value": "180155" }, { "name": "ICSD", "value": "180156" }, { "name": "ICSD", "value": "180157" }, { "name": "ICSD", "value": "180158" }, { "name": "ICSD", "value": "180159" }, { "name": "ICSD", "value": "180160" }, { "name": "ICSD", "value": "180161" }, { "name": "ICSD", "value": "180162" }, { "name": "ICSD", "value": "180163" }, { "name": "ICSD", "value": "180164" }, { "name": "ICSD", "value": "180165" }, { "name": "ICSD", "value": "180166" }, { "name": "ICSD", "value": "180167" }, { "name": "ICSD", "value": "180168" }, { "name": "ICSD", "value": "180169" }, { "name": "ICSD", "value": "180170" }, { "name": "ICSD", "value": "180171" }, { "name": "ICSD", "value": "180172" }, { "name": "ICSD", "value": "180173" }, { "name": "ICSD", "value": "180174" }, { "name": "ICSD", "value": "180154" }, { "name": "ICSD", "value": "656992" }, { "name": "ICSD", "value": "104420" }, { "name": "ICSD", "value": "104421" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2769" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Holmium manganese hydride (1/2/3.5) - alpha", "Holmium manganese hydride (1/2/3.0) - alpha", "Holmium manganese (1/2) - HT", "Holmium manganese hydride (1/2/2.3) - alpha1", "Holmium manganese hydride (1/2/2.0) - alpha", "Holmium manganese hydride (1/2/2.5) - alpha", "Holmium manganese hydride (1/2/1.65) - alpha", "Holmium manganese hydride (1/2/4.3) - alpha", "Holmium manganese hydride (1/2/1.0) - alpha", "Holmium manganese (1/2)", "Holmium manganese hydride (1/2/0.04) - alpha0" ], "chemicalFormula": "HoMn2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.77834242916881, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 93.33417045900549, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11549099408046004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12055172222222232, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28590008333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho2Mn4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.10491315, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2769.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27690", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27690" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27690" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Sr3Zr2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.982381340112548, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 371.47885219893476, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.5433528953125006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03866721874999968, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0929, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr6Zr4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -188.60525949, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27690.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27691", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27691" }, { "name": "ICSD", "value": "23771" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27691" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dipotassium hexabromoplatinate" ], "chemicalFormula": "K2PtBr6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.232345465728783, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 295.3197687751873, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0012131333333332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1688, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 16.0, 7.0, 7.0, 0.0, 0.0, 0.0 ], [ 7.0, 16.0, 7.0, 0.0, 0.0, 0.0 ], [ 7.0, 7.0, 16.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 85.5, -26.1, -26.1, 0.0, 0.0, -0.0 ], [ -26.1, 85.5, -26.1, -0.0, 0.0, 0.0 ], [ -26.1, -26.1, 85.5, -0.0, -0.0, 0.0 ], [ 0.0, -0.0, -0.0, 150.9, 0.0, -0.0 ], [ 0.0, 0.0, -0.0, 0.0, 150.9, -0.0 ], [ -0.0, 0.0, 0.0, -0.0, -0.0, 150.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K2Pt1Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.03763327, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27691.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27692", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27692" }, { "name": "ICSD", "value": "23810" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27692" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium oxide bis(diborate)" ], "chemicalFormula": "BaB4O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4000320239553097, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1143.0917237709134, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.036816809618056, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.1593, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba8B32O56", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -757.72297136, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27692.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27693", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27693" }, { "name": "ICSD", "value": "23834" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27693" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium boride carbide (1/2/2)" ], "chemicalFormula": "Sc(BC)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2341338267258197, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 186.06983118460363, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4587181741666669, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04592334049999991, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc4B8C8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -161.72833304, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27693.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27694", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27694" }, { "name": "ICSD", "value": "23866" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27694" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Oxonium chlorate(VII)" ], "chemicalFormula": "H3ClO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9087332965830333, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 412.27423355946075, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9475293400411107, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.4698, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H12Cl4O20", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -162.66805846, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27694.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27697", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27697" }, { "name": "ICSD", "value": "23942" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27697" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Thorium iodide" ], "chemicalFormula": "ThI4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.2526154090053305, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 935.3264085644724, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2397854044999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8296999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Th4I16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.74837169, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27697.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27698", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27698" }, { "name": "ICSD", "value": "23966" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27698" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(VI) hexayttrium oxide" ], "chemicalFormula": "Y6UO12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.814641248833338, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 275.14294747393075, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.9850129594736843, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9485999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y6U1O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -176.61784967, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27698.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27699", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27699" }, { "name": "ICSD", "value": "23974" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27699" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cyclo-chlorothiodiazyl chloride" ], "chemicalFormula": "S3(NCl)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.90121206117605, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 340.8300019379699, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3602395426382142, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12422684422214303, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7123000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "S6N4Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -62.65515747, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27699.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-277", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-277" }, { "name": "ICSD", "value": "78944" }, { "name": "ICSD", "value": "78945" }, { "name": "ICSD", "value": "152050" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-277" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium nitride" ], "chemicalFormula": "Zr3N4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.143260114576366, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 356.4737155166014, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6928660495742858, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9707999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Zr12N16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -277.22695995, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-277.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27700", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27700" }, { "name": "ICSD", "value": "24030" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27700" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Antimony pentaoxide dibromide" ], "chemicalFormula": "Sb4Br2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.983009756579415, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 484.42787431456225, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5344339782954548, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.376, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2727272727272725e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb8Br4O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -115.60062247, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27700.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27702", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27702" }, { "name": "ICSD", "value": "24058" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27702" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium oxide chloride" ], "chemicalFormula": "InClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.284665777487038, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 128.8774830750839, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8286234165033328, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3644999999999996, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In2Cl2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.38904367, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27702.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27703", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27703" }, { "name": "ICSD", "value": "24059" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27703" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Indium oxide bromide" ], "chemicalFormula": "InBrO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.104884821129595, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 137.08872910875274, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.51388203875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9948, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In2Br2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.25092301, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27703.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27705", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27705" }, { "name": "ICSD", "value": "24146" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27705" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium silicide (2/1)" ], "chemicalFormula": "Li2Si", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.3866054484769572, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 100.5169383166831, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.21386056833333336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.030167512897286475, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0051000000000001044, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.7833333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Li4Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.76931871, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27705.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27707", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27707" }, { "name": "ICSD", "value": "24305" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27707" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium trichlorocobaltate(II)" ], "chemicalFormula": "RbCoCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.1828623178862734, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 261.64922635032036, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.501923495956, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6000000400000001, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Co2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -38.69320749, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27707.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27708", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27708" }, { "name": "ICSD", "value": "1558" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27708" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth(I) iodide - alpha" ], "chemicalFormula": "BiI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.909472951191863, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 755.0587393720577, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3027316775000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02187692249999973, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.927, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Bi8I8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.05749772, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27708.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27709", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27709" }, { "name": "ICSD", "value": "1561" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27709" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth bromide (1/1.2)" ], "chemicalFormula": "Bi6Br7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.686271664732698, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 3602.493697099695, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5016022097115387, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05762227733974301, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4121000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.476923076923077e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Bi48Br56", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -329.75935925, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27709.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27710", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27710" }, { "name": "ICSD", "value": "24353" }, { "name": "ICSD", "value": "423380" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27710" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium boride (1/4)", "Chromium tetraboride" ], "chemicalFormula": "CrB4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.253213724457871, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 37.183622346673964, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3061435033333339, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Immm", "name": "Space Group" }, { "scalars": 71, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr1B4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.88337915, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27710.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27714", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27714" }, { "name": "ICSD", "value": "67266" }, { "name": "ICSD", "value": "24382" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27714" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dideuteriohydrate deuteriofluoride", "Oxonium fluoride" ], "chemicalFormula": "H3OF", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.4936395133922147, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 169.08065057761385, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6394602161599998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.7352, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H12O4F4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.28119647, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27714.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27716", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27716" }, { "name": "ICSD", "value": "1570" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27716" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium thallium oxide" ], "chemicalFormula": "KTlO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.7932721179994955, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 148.75127250497246, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2129798854166662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1655000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Tl2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -22.67555495, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27716.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27717", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27717" }, { "name": "ICSD", "value": "24411" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27717" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Triarsenic tetrasulfide hexafluoroarsenate" ], "chemicalFormula": "As2S2F3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.904529705475009, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1239.3155137070544, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5730452302421425, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.060595576477273205, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3662, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcm", "name": "Space Group" }, { "scalars": 57, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "As16S16F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -252.14356156, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27717.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27718", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27718" }, { "name": "ICSD", "value": "24479" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27718" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium tribromomercurate" ], "chemicalFormula": "CsHgBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.153218807683753, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 184.7065531678853, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.002502276, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.038241346833331136, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.0038657400000000003, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs1Hg1Br3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.05886109, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27718.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27719", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27719" }, { "name": "ICSD", "value": "24491" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27719" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper dialuminium oxide", "Spinel" ], "chemicalFormula": "Al2CuO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.442610759352248, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 135.68548686265217, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.668214544285714, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06292723857143301, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14285712142857143, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Al4Cu2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.41051867, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27719.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2772", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2772" }, { "name": "ICSD", "value": "55594" }, { "name": "ICSD", "value": "150527" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2772" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium aluminium (1/2)" ], "chemicalFormula": "ZrAl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.520876721430705, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 213.31153877651877, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5381086283333332, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 238.0, 47.0, 60.0, 0.0, -0.0, 0.0 ], [ 47.0, 238.0, 60.0, 0.0, -0.0, 0.0 ], [ 60.0, 60.0, 213.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 84.0, 0.0, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, 84.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 95.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.6, -0.6, -1.1, -0.0, 0.0, -0.0 ], [ -0.6, 4.6, -1.1, -0.0, 0.0, -0.0 ], [ -1.1, -1.1, 5.3, 0.0, -0.0, 0.0 ], [ -0.0, -0.0, 0.0, 11.8, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 11.8, -0.0 ], [ -0.0, -0.0, 0.0, 0.0, -0.0, 10.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 87.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr4Al8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.63699606, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2772.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27721", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27721" }, { "name": "ICSD", "value": "24499" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27721" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hydrogen arsenide" ], "chemicalFormula": "AsH3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.476752831030071, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 209.03402552262247, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7462332360350001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7462332360350001, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.125, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_232", "name": "Space Group" }, { "scalars": 208, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "432", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "As4H12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.56939038, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27721.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27722", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27722" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27722" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Pd(S3N)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2112845655016096, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 981.6972170118581, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37630930795944395, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2357, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pd4S24N8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -181.00390685, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27722.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27723", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27723" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27723" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "USeO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.77056989196376, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 228.47329362101178, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.575468440691966, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01633227910714652, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7328999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Se2O10", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -107.95661277, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27723.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27724", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27724" }, { "name": "ICSD", "value": "24618" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27724" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Boron tetrathiophosphate(V)" ], "chemicalFormula": "BPS4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6117610865753118, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 175.19094359894007, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7554598435019848, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2625, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I222", "name": "Space Group" }, { "scalars": 23, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.01509, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.02046, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.02029 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.010746, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "B1P1S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.47414123, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27724.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27725", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27725" }, { "name": "ICSD", "value": "24619" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27725" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gold iodide" ], "chemicalFormula": "AuI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.757824387205262, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 318.3275769417379, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.07563229249999992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0853, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/ncm", "name": "Space Group" }, { "scalars": 138, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 8.0, -1.0, 2.0, 0.0, 0.0, 0.0 ], [ -1.0, 8.0, 2.0, 0.0, 0.0, 0.0 ], [ 2.0, 2.0, 3.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 156.1, 34.0, -100.5, 0.0, 0.0, 0.0 ], [ 34.0, 156.1, -100.5, 0.0, 0.0, 0.0 ], [ -100.5, -100.5, 452.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 737.1, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 737.1, 0.0 ], [ -0.0, -0.0, -0.0, -0.0, -0.0, -839.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -2.39, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Au4I4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.77819322, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27725.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27726", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27726" }, { "name": "ICSD", "value": "24645" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27726" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Sulfur(IV) oxide" ], "chemicalFormula": "SO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.7292370989215038, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 123.03741735995312, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7575772738541662, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8367999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Aea2", "name": "Space Group" }, { "scalars": 41, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 7.0, 3.0, 3.0, 0.0, 0.0, 0.0 ], [ 3.0, 8.0, 4.0, 0.0, 0.0, 0.0 ], [ 3.0, 4.0, 8.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 2.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 3.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "matrices": [ [ 187.6, -36.4, -55.9, 0.0, 0.0, 0.0 ], [ -36.4, 167.1, -61.9, 0.0, 0.0, 0.0 ], [ -55.9, -61.9, 168.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 597.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 171.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 379.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.02, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "1000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 1.0, 0.8 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.02191, 0.0 ], [ 0.0, 0.0, 0.0, 0.71291, 0.0, 0.0 ], [ -0.05498, -0.07964, 0.10546, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.266929, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "S2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.40725239, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27726.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27727", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27727" }, { "name": "ICSD", "value": "24663" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27727" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Carbon oxide dichloride" ], "chemicalFormula": "CCl2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5590505458018769, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 842.8413531854864, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.040650536317501, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018800098359372797, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5857, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/a", "name": "Space Group" }, { "scalars": 88, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "C8Cl16O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -161.03212479, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27727.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27729", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27729" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27729" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "ICl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4791121256754463, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 312.4853182483486, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.644831618695, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7688, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "I2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -15.71987729, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27729.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2773", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2773" }, { "name": "ICSD", "value": "150619" }, { "name": "ICSD", "value": "616204" }, { "name": "ICSD", "value": "58693" }, { "name": "ICSD", "value": "616206" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2773" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Beryllium cobalt (1/1)" ], "chemicalFormula": "BeCo", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.479697769736243, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 17.41222307272995, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31842769250000025, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12251965, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 309.0, 138.0, 138.0, 0.0, 0.0, 0.0 ], [ 138.0, 309.0, 138.0, 0.0, 0.0, 0.0 ], [ 138.0, 138.0, 309.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 146.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 146.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 146.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.5, -1.4, -1.4, 0.0, 0.0, 0.0 ], [ -1.4, 4.5, -1.4, 0.0, 0.0, 0.0 ], [ -1.4, -1.4, 4.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 195.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 118.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 195.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 195.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 122.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Be1Co1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.47652566, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2773.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27731", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27731" }, { "name": "ICSD", "value": "24721" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27731" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium hydride (1/2.10)" ], "chemicalFormula": "HfH2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.465649774052487, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 26.14217642402439, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5828859540799994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 246.0, 101.0, 120.0, 0.0, -0.0, 0.0 ], [ 101.0, 246.0, 120.0, -0.0, -0.0, -0.0 ], [ 120.0, 120.0, 178.0, -0.0, -0.0, 0.0 ], [ 0.0, -0.0, -0.0, 43.0, -0.0, -0.0 ], [ -0.0, -0.0, -0.0, -0.0, 43.0, 0.0 ], [ 0.0, -0.0, -0.0, -0.0, 0.0, 10.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.1, -0.7, -3.7, -0.0, 0.0, -0.0 ], [ -0.7, 6.1, -3.7, 0.0, -0.0, 0.0 ], [ -3.7, -3.7, 10.6, 0.0, 0.0, -0.0 ], [ -0.0, 0.0, 0.0, 23.4, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 23.4, -0.0 ], [ -0.0, 0.0, -0.0, 0.0, -0.0, 101.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 149.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 148.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 26.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 150.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 41.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.78, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf1H2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.18220578, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27731.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27734", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27734" }, { "name": "ICSD", "value": "24768" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27734" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Chromium bromide" ], "chemicalFormula": "CrBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.942648241998728, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 737.1583117068496, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8083117704166659, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.267, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7500000833333332, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3", "name": "Space Group" }, { "scalars": 148, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 48.0, 13.0, 3.0, 0.0, 0.0, 0.0 ], [ 13.0, 48.0, 3.0, -0.0, -0.0, 0.0 ], [ 3.0, 3.0, 2.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 17.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 24.1, -5.2, -27.9, -3.6, -9.9, -0.0 ], [ -5.2, 24.1, -27.9, 3.6, 9.9, -0.0 ], [ -27.9, -27.9, 603.0, 0.0, -0.0, 0.0 ], [ -3.6, 3.6, 0.0, 3221.6, -0.0, 19.7 ], [ -9.9, 9.9, -0.0, -0.0, 3221.6, -7.3 ], [ -0.0, -0.0, 0.0, 19.7, -7.3, 58.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 67.14, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cr6Br18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -106.55308009, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27734.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27735", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27735" }, { "name": "ICSD", "value": "24786" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27735" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dichloroantimony tetrachlorogallate" ], "chemicalFormula": "GaSbCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3794366890679512, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1128.3199851306545, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4428300424450002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.928, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ga4Sb4Cl24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.88362102, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27735.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27736", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27736" }, { "name": "ICSD", "value": "24808" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27736" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirhenium pentaphosphide" ], "chemicalFormula": "Re2P5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.877306126808941, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 444.6056122660495, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.37203941863945594, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4830999999999994, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Re8P20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -218.06840288, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27736.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27739", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27739" }, { "name": "ICSD", "value": "63530" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27739" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diarsenic oxide bis(sulfate(VI))" ], "chemicalFormula": "As2S2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.934925798679799, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 810.1321875082882, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7988853239903855, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0514, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "As8S8O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -310.91851465, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27739.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27740", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27740" }, { "name": "ICSD", "value": "24844" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27740" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium dineptunium(IV) fluoride" ], "chemicalFormula": "NaNp2F9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.587641914037545, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 673.5029992560626, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6996809475591674, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5000000020833334, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na4Np8F36", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -337.51084737, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27740.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27741", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27741" }, { "name": "ICSD", "value": "1661" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27741" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Gold(III) iodide telluride" ], "chemicalFormula": "TeAuI", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.752863260262271, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 444.0695468397163, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1389491000000002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1164, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.891666666666667e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Te4Au4I4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.4101846, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27741.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27742", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27742" }, { "name": "ICSD", "value": "25004" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27742" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium dioxocadmate" ], "chemicalFormula": "K2CdO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6784194453641965, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 401.96241538419343, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4396938125000003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3576, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Cd4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.10832068, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27742.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27743", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27743" }, { "name": "ICSD", "value": "25023" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27743" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Bismuth(V) fluoride" ], "chemicalFormula": "BiF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.846228347242202, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 104.15481721277973, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.149722326825, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.8137999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 181.0, 2.0, 2.0, 0.0, 0.0, 0.0 ], [ 2.0, 9.0, 2.0, -0.0, 0.0, -0.0 ], [ 2.0, 2.0, 9.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 5.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 6.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.6, -1.2, -1.2, -0.0, -0.0, -0.0 ], [ -1.2, 108.5, -17.1, 0.7, 0.0, -0.0 ], [ -1.2, -17.1, 108.5, -0.7, -0.0, 0.0 ], [ -0.0, 0.7, -0.7, 221.0, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 0.0, 167.7, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, 0.0, 167.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 12.57, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Bi1F5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.88374925, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27743.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27747", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27747" }, { "name": "ICSD", "value": "25120" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27747" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Palladium iodide - beta" ], "chemicalFormula": "PdI2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.456715102883201, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 438.4866455824403, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.25299594500000033, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9333999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 5.0, 2.0, 2.0, 0.0, -1.0, 0.0 ], [ 2.0, 7.0, 3.0, 0.0, 0.0, 0.0 ], [ 2.0, 3.0, 24.0, 0.0, -1.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.0, 0.0, -0.0 ], [ -1.0, 0.0, -1.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 4.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 312.0, -107.8, 8.0, 0.0, 336.6, 0.0 ], [ -107.8, 195.2, -24.1, 0.0, -190.0, 0.0 ], [ 8.0, -24.1, 47.4, 0.0, 80.7, 0.0 ], [ 0.0, 0.0, 0.0, 169.2, 0.0, 9.0 ], [ 336.6, -190.0, 80.7, 0.0, 1577.3, 0.0 ], [ 0.0, 0.0, 0.0, 9.0, 0.0, 259.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 7.62, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pd4I8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.87937466, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27747.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27748", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27748" }, { "name": "ICSD", "value": "1688" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27748" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "2-Tetrahydroborato-2-berylla-nido-hexaborane(11)" ], "chemicalFormula": "Be(B3H7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.7137674534269841, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 818.8085703413288, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18265305681809504, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.017201847738093967, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.2788, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Be4B24H56", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -371.97114689, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27748.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27749", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27749" }, { "name": "ICSD", "value": "25329" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27749" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium tetraantimony sulfide" ], "chemicalFormula": "K2Sb4S7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4825882171835802, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 753.0684396831975, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9140483956490383, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00016199807692451884, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5436999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4615384615384616e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Sb8S14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -109.65732075, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27749.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2775", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2775" }, { "name": "ICSD", "value": "609408" }, { "name": "ICSD", "value": "609418" }, { "name": "ICSD", "value": "601447" }, { "name": "ICSD", "value": "107887" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2775" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminum strontium (4/1)" ], "chemicalFormula": "SrAl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8971804770535874, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0786236152279, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22320486400000022, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 80.0, 36.0, 33.0, 0.0, 0.0, 0.0 ], [ 36.0, 80.0, 33.0, 0.0, 0.0, 0.0 ], [ 33.0, 33.0, 120.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 30.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 30.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 33.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 16.5, -6.2, -2.9, 0.0, 0.0, 0.0 ], [ -6.2, 16.5, -2.9, 0.0, 0.0, 0.0 ], [ -2.9, -2.9, 9.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 32.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 32.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 30.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 54.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sr1Al4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.79196809, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2775.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27750", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27750" }, { "name": "ICSD", "value": "1691" }, { "name": "ICSD", "value": "260951" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27750" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Xenon(II) fluoride hexafluoroarsenate", "Fluoroxenon(II) hexafluoroarsenate(V)" ], "chemicalFormula": "AsXeF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.29889564916454, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 682.9685384856009, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9140639948144442, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8914, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "As4Xe4F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -127.45699318, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27750.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27752", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27752" }, { "name": "ICSD", "value": "25388" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27752" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium heptathiodigermanate" ], "chemicalFormula": "Na6Ge2S7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.364544546978067, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 713.0437014424796, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2394476985625005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4261999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0166666666666667e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na12Ge4S14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -119.9304541, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27752.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27753", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27753" }, { "name": "ICSD", "value": "1700" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27753" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraindium tris(hexathio-duo-diphosphate(IV))" ], "chemicalFormula": "In2(PS3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.876752977307741, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1411.0708290590253, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7899666220248734, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4261, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "In8P12S36", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -255.59187683, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27753.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27755", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27755" }, { "name": "ICSD", "value": "1704" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27755" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetrachloroaluminate" ], "chemicalFormula": "KAlCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8595597410774847, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 742.5682148905282, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1579311584233336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.286300000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Al4Cl16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -91.23951675, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27755.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27757", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27757" }, { "name": "ICSD", "value": "25535" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27757" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Beryllium boride (4/1)" ], "chemicalFormula": "Be4B", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.981767103378352, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 78.52830137186693, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.02303068633333325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 368.0, -10.0, 52.0, 0.0, 0.0, 0.0 ], [ -10.0, 368.0, 52.0, 0.0, 0.0, 0.0 ], [ 52.0, 52.0, 314.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 127.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 127.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 109.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.8, 0.1, -0.5, 0.0, 0.0, 0.0 ], [ 0.1, 2.8, -0.5, 0.0, 0.0, 0.0 ], [ -0.5, -0.5, 3.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 9.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 134.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 132.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 138.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 136.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.13, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.17, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Be8B2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -43.42415773, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27757.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27758", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27758" }, { "name": "ICSD", "value": "109365" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27758" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dithallium pentafluoroaluminate" ], "chemicalFormula": "AlTl2F5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.707879753026757, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 308.80632451428795, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.99063297699375, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0814, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Al2Tl4F10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -79.01845575, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27758.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2776", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2776" }, { "name": "ICSD", "value": "611864" }, { "name": "ICSD", "value": "58458" }, { "name": "ICSD", "value": "611874" }, { "name": "ICSD", "value": "150958" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2776" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gold gallium (1/2)", "Gallium gold (2/1)" ], "chemicalFormula": "Ga2Au", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.253557494780608, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 60.36880028607229, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23410226333333384, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -4.433333333333333e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 79.0, 71.0, 71.0, 0.0, 0.0, 0.0 ], [ 71.0, 79.0, 71.0, 0.0, 0.0, 0.0 ], [ 71.0, 71.0, 79.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 24.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 77.3, -36.4, -36.4, 0.0, 0.0, 0.0 ], [ -36.4, 77.3, -36.4, 0.0, 0.0, 0.0 ], [ -36.4, -36.4, 77.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 41.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 41.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 73.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 4.38, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ga2Au1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -10.03819022, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2776.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27760", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27760" }, { "name": "ICSD", "value": "25665" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27760" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium silicide (1/2)" ], "chemicalFormula": "PrSi2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.1660663465964785, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 126.69476033297204, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5993396499999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2833333333333335e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pr2Si4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.8543277, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27760.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27761", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27761" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27761" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "Li3ThF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.330921788588401, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 591.7620115668776, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.584154231211819, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.20631169530303062, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.6857999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/ncc", "name": "Space Group" }, { "scalars": 130, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li12Th4F28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -250.03217264, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27761.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27762", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27762" }, { "name": "ICSD", "value": "25688" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27762" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium nitride bromide" ], "chemicalFormula": "UBrN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.095414428390338, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 136.17552176044904, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.611763369126668, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2Br2N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.42223074, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27762.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27763", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27763" }, { "name": "ICSD", "value": "25689" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27763" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium nitride iodide" ], "chemicalFormula": "UIN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.019542646367759, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 156.9278397320709, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4381315474600005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.66666665, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U2I2N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.16052873, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27763.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27764", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27764" }, { "name": "ICSD", "value": "25694" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27764" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrapotassium tri-mue-oxo-bis(trioxoiodate(VII))" ], "chemicalFormula": "K4I2O9", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.41435047835728, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 539.057289223617, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4430887510833335, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9183, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8I4O18", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -134.35831467, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27764.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27765", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27765" }, { "name": "ICSD", "value": "25703" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27765" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tungsten bromide (6/16)" ], "chemicalFormula": "W3Br8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.422799951403793, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1458.5011868245178, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4274428352272724, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06396492439393864, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.09090909318181818, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "W12Br32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -226.44524879, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27765.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27767", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27767" }, { "name": "ICSD", "value": "25752" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27767" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexalithium disilicate" ], "chemicalFormula": "Li6Si2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.3287681816462076, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 299.2159745824962, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.755776206916667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01504961999999832, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.7951999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-42_1m", "name": "Space Group" }, { "scalars": 113, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li12Si4O14", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -186.54634999, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27767.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27768", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27768" }, { "name": "ICSD", "value": "25753" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27768" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tungsten cobalt boride (3/1/3)" ], "chemicalFormula": "Co(BW)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 14.622446722261662, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.0135323243604, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4442358957142858, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Co2B6W6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -138.26524877, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27768.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27769", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27769" }, { "name": "ICSD", "value": "25761" }, { "name": "ICSD", "value": "609887" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27769" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vanadium arsenide carbide (3/1/1)" ], "chemicalFormula": "V3AsC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.531324041156775, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 121.91264603184504, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.520580819749999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V6As2C2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -87.43940631, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27769.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27770", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27770" }, { "name": "ICSD", "value": "25764" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27770" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium(III) chloride" ], "chemicalFormula": "RhCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.4898422111810437, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 199.14473263019258, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.064718534945, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5211999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rh2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.73935698, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27770.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27771", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27771" }, { "name": "ICSD", "value": "421609" }, { "name": "ICSD", "value": "25766" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27771" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Triniobium octabromide", "Niobium bromide (3/8) - beta" ], "chemicalFormula": "Nb3Br8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.849954852897805, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 628.5805298313521, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9294678704545454, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03069999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb6Br16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -107.20866085, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27771.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27772", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27772" }, { "name": "ICSD", "value": "25767" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27772" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium iodide (3/8) - beta" ], "chemicalFormula": "Nb3I8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.591932529537084, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 768.4865516954065, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5208421877272723, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.041100000000000136, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb6I16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.45960719, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27772.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27773", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27773" }, { "name": "ICSD", "value": "15398" }, { "name": "ICSD", "value": "25790" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27773" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iodic(VII) acid", "Periodic acid" ], "chemicalFormula": "H5IO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.169920403614662, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 477.619801088149, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.078732809633334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015568404687502202, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3706, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H20I4O24", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -224.2478551, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27773.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27774", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27774" }, { "name": "ICSD", "value": "25817" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27774" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nitronium chlorate(VII)" ], "chemicalFormula": "NClO6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.093644372088423, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.73213251201295, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5749169172675002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4162, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "N2Cl2O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.41017203, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27774.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27775", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27775" }, { "name": "ICSD", "value": "1806" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27775" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibismuth uranate" ], "chemicalFormula": "U(BiO3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.781837930467498, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.6551720221262, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.570779174722222, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3333000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Bi2O6", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -67.59610762, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27775.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27776", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27776" }, { "name": "ICSD", "value": "26013" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27776" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diadmium arsenide(II) dichloride" ], "chemicalFormula": "Cd2AsCl2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.477475663717605, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 549.843825475586, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9359700678039999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0015406232499999284, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0820000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cd8As4Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -54.69730827, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27776.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27779", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27779" }, { "name": "ICSD", "value": "26046" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27779" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury octachlorohexamolybdate(II) hexachloride" ], "chemicalFormula": "Hg(Mo3Cl7)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.778982448719844, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 2236.745329675355, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2826104484828575, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7411000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.761904761904762e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pn3", "name": "Space Group" }, { "scalars": 201, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg4Mo24Cl56", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -439.86508785, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27779.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2778", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2778" }, { "name": "ICSD", "value": "605352" }, { "name": "ICSD", "value": "104474" }, { "name": "ICSD", "value": "58277" }, { "name": "ICSD", "value": "605351" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2778" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver holmium (1/1)" ], "chemicalFormula": "HoAg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.484831615922918, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 47.759683924248414, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.33433158500000015, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ho1Ag1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.08062757, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2778.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27780", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27780" }, { "name": "ICSD", "value": "249919" }, { "name": "ICSD", "value": "26055" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27780" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Technetium(IV) chloride" ], "chemicalFormula": "TcCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5380483223623505, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1255.1917352060555, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1441275361080003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7828999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5999999899999999, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tc8Cl32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -168.75784626, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27780.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27782", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27782" }, { "name": "ICSD", "value": "26059" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27782" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Xenon(II) iodine(V) fluoride" ], "chemicalFormula": "XeIF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7420222016993234, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 347.18129870897076, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6058475987033336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0663, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Xe2I2F14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -51.90257883, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27782.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27783", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27783" }, { "name": "ICSD", "value": "26060" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27783" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cesium octabromodirhenate(III)" ], "chemicalFormula": "CsReBr4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.51444602375688, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1879.5368446069083, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8567445266666667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16399999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16666666875, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs8Re8Br32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -199.64480012, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27783.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27785", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27785" }, { "name": "ICSD", "value": "26078" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27785" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium(II) bromide" ], "chemicalFormula": "TiBr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5708419361916994, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 96.57454084524949, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0691531722222223, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03441895805555539, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6666666333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 34.0, 8.0, -1.0, 0.0, 0.0, 0.0 ], [ 8.0, 34.0, -1.0, -0.0, -0.0, 0.0 ], [ -1.0, -1.0, -1.0, -0.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, -0.0, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, -0.0, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 0.0, 13.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 30.7, -8.7, -36.6, 16.9, 0.0, -0.0 ], [ -8.7, 30.7, -36.6, -16.9, -0.0, -0.0 ], [ -36.6, -36.6, -1492.8, 0.0, -0.0, 0.0 ], [ 16.9, -16.9, 0.0, -2878.0, 0.0, -0.0 ], [ 0.0, -0.0, -0.0, 0.0, -2878.0, 33.8 ], [ -0.0, -0.0, 0.0, -0.0, 33.8, 78.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": -67.94, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti1Br2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -14.36362758, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27785.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27786", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27786" }, { "name": "ICSD", "value": "26088" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27786" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Arsenic(V) antimony(V) arsenic chloride" ], "chemicalFormula": "SbAs2Cl13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2333989074558103, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1089.2203836658164, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.09009262889875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1627, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb2As4Cl26", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -94.3640309, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27786.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27787", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27787" }, { "name": "ICSD", "value": "26096" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27787" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrachlorophosphorus(V) hexachloroniobate" ], "chemicalFormula": "NbPCl10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.147410630477847, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 739.8851898347556, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4363830950579366, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2683, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.625e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb2P2Cl20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.59262042, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27787.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27788", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27788" }, { "name": "ICSD", "value": "26097" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27788" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrachlorophosphorus(V) hexachlorotantalate" ], "chemicalFormula": "TaPCl10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.5126426594876063, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 748.7057460030344, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5017755638079369, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3345, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta2P2Cl20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -95.63686581, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27788.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2779", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2779" }, { "name": "ICSD", "value": "51003" }, { "name": "ICSD", "value": "156618" }, { "name": "ICSD", "value": "156619" }, { "name": "ICSD", "value": "156620" }, { "name": "ICSD", "value": "68845" }, { "name": "ICSD", "value": "43694" }, { "name": "ICSD", "value": "44752" }, { "name": "ICSD", "value": "68846" }, { "name": "ICSD", "value": "53527" }, { "name": "ICSD", "value": "51001" }, { "name": "ICSD", "value": "51002" }, { "name": "ICSD", "value": "31963" }, { "name": "ICSD", "value": "35005" }, { "name": "ICSD", "value": "35006" }, { "name": "ICSD", "value": "35007" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2779" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron sulfide", "Troilite", "Troilite 2H", "Iron sulfide - LT" ], "chemicalFormula": "FeS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.094472253907388, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 343.85028148848255, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6655085866145841, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18100018791666628, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62c", "name": "Space Group" }, { "scalars": 190, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe12S12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.07757831, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2779.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27790", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27790" }, { "name": "ICSD", "value": "26174" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27790" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium undecaoxopentatitanate" ], "chemicalFormula": "BaTi5O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.415738623065993, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 831.3044588346853, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.5293075790931376, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0057820640073291685, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6952000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Ti20O44", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -591.92534547, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27790.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27791", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27791" }, { "name": "ICSD", "value": "26179" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27791" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Strontium triberyllium oxide" ], "chemicalFormula": "SrBe3O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.568050084332898, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 166.28811581633505, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.130990085625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1295, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-62c", "name": "Space Group" }, { "scalars": 190, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sr2Be6O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -109.70725652, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27791.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27792", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27792" }, { "name": "ICSD", "value": "26180" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27792" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium pentasulfate" ], "chemicalFormula": "K2S5O16", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0983796214507016, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1565.3152832924495, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0320370078396737, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5508, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbcn", "name": "Space Group" }, { "scalars": 60, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8S20O64", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -535.95413488, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27792.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27793", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27793" }, { "name": "ICSD", "value": "26183" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27793" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium selenide (2/1)" ], "chemicalFormula": "Nb2Se", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.690541311882984, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 228.67855739686158, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5052217620312499, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb8Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.94883375, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27793.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27794", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27794" }, { "name": "ICSD", "value": "26203" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27794" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium borate *" ], "chemicalFormula": "BaB8O13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8062965860849216, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1022.0340437620916, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9585010096401523, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5451, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_122", "name": "Space Group" }, { "scalars": 91, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "422", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4B32O52", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -701.89650321, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27794.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27796", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27796" }, { "name": "ICSD", "value": "26225" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27796" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium rhodium hydride (4/1/5)" ], "chemicalFormula": "Li4H5Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.697074389077428, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 167.10729926500656, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4270402678099998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0618354180000007, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li8H10Rh2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.90751945, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27796.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27797", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27797" }, { "name": "ICSD", "value": "26226" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27797" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lithium rhodium hydride (4/1/4)" ], "chemicalFormula": "Li4H4Rh", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7666868530465685, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 80.84640467765131, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4767578627200003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4H4Rh1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -32.23444115, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27797.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27798", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27798" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27798" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "chemicalFormula": "B4H5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.8821485467722918, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1454.2124614861937, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16096113240462984, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.012847587031247443, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8803, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "B64H80", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -709.78303795, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27798.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2780", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2780" }, { "name": "ICSD", "value": "633473" }, { "name": "ICSD", "value": "633474" }, { "name": "ICSD", "value": "15043" }, { "name": "ICSD", "value": "15044" }, { "name": "ICSD", "value": "150568" }, { "name": "ICSD", "value": "633485" }, { "name": "ICSD", "value": "24560" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2780" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron selenide (3/4)", "Iron(II) diiron(III) selenide", "Diiron(III) iron selenide" ], "chemicalFormula": "Fe3Se4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.996918870525957, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 114.71663682132119, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.22392200491071484, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07816818642857282, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6292300571428572, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 140.0, 77.0, 58.0, 0.0, 5.0, 0.0 ], [ 77.0, 141.0, 49.0, 0.0, 9.0, 0.0 ], [ 58.0, 49.0, 154.0, 0.0, 12.0, 0.0 ], [ 0.0, 0.0, 0.0, 53.0, 0.0, 3.0 ], [ 5.0, 9.0, 12.0, 0.0, 69.0, 0.0 ], [ 0.0, 0.0, 0.0, 3.0, 0.0, 62.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.0, -5.1, -2.5, 0.0, 0.3, 0.0 ], [ -5.1, 10.4, -1.3, 0.0, -0.8, 0.0 ], [ -2.5, -1.3, 7.9, 0.0, -1.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.0, 0.0, -0.8 ], [ 0.3, -0.8, -1.0, 0.0, 14.8, 0.0 ], [ 0.0, 0.0, 0.0, -0.8, 0.0, 16.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 89.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 53.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.42, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe3Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -40.90853913, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2780.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27800", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27800" }, { "name": "ICSD", "value": "26300" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27800" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium germanium (8:46)" ], "chemicalFormula": "K4Ge23", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.432867387947493, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1368.8623259617327, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.08403820592592547, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 4.859259259259259e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3n", "name": "Space Group" }, { "scalars": 223, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "K8Ge46", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -225.97552119, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27800.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27801", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27801" }, { "name": "ICSD", "value": "26318" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27801" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver thallium iodide" ], "chemicalFormula": "TlAgI2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.610092168041724, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 284.4031121995248, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4526175999999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02999490249999992, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5659, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.3125e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl2Ag2I4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.09406468, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27801.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27802", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27802" }, { "name": "ICSD", "value": "26333" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27802" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium ditin sulfide" ], "chemicalFormula": "BaSn2S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.638069980191235, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1011.6503509522358, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3428258564756947, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.3045, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba6Sn12S18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -170.37683704, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27802.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27804", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27804" }, { "name": "ICSD", "value": "26369" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27804" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trirubidium heptachlorodicuprate" ], "chemicalFormula": "Rb3Cu2Cl7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.117618363755858, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 672.8896997028946, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6026713898183338, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16620000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ccce", "name": "Space Group" }, { "scalars": 68, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb6Cu4Cl14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -78.20545305, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27804.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27805", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27805" }, { "name": "ICSD", "value": "26377" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27805" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tribarium tetrathiosilicate sulfide" ], "chemicalFormula": "Ba3SiS5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9580121956568366, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1007.5496530117415, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.0953578103125006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8127, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba12Si4S20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -189.54429265, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27805.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27808", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27808" }, { "name": "ICSD", "value": "26412" }, { "name": "ICSD", "value": "80468" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27808" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexatellurium undecaoxide dichloride" ], "chemicalFormula": "Te6Cl2O11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.166668427952071, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 650.8235179533546, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4513899063299998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001708690065788332, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.92, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Te12Cl4O22", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -191.00843612, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27808.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27809", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27809" }, { "name": "ICSD", "value": "26416" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27809" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium digermanium(II) phosphide" ], "chemicalFormula": "Ba(GeP)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.453908681120808, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 513.8373850670421, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5065316377380953, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5134000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2mc", "name": "Space Group" }, { "scalars": 105, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Ge8P8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.06124545, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27809.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2781", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2781" }, { "name": "ICSD", "value": "105672" }, { "name": "ICSD", "value": "648811" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2781" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Palladium scandium (1/1)" ], "chemicalFormula": "ScPd", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.873734020739995, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 36.56900206196953, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.908414839999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 156.0, 93.0, 93.0, 0.0, 0.0, 0.0 ], [ 93.0, 156.0, 93.0, 0.0, 0.0, 0.0 ], [ 93.0, 93.0, 156.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 44.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 44.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 44.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 11.5, -4.3, -4.3, 0.0, 0.0, 0.0 ], [ -4.3, 11.5, -4.3, 0.0, 0.0, 0.0 ], [ -4.3, -4.3, 11.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 22.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 22.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 22.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.35, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sc1Pd1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.32005907, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2781.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27810", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27810" }, { "name": "ICSD", "value": "26417" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27810" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium digermanium(II) arsenide" ], "chemicalFormula": "Ba(GeAs)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.175356677144788, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 555.0151870038111, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5030751494999997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024799999999999933, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2mc", "name": "Space Group" }, { "scalars": 105, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4mm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Ge8As8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -92.01522867, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27810.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27811", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27811" }, { "name": "ICSD", "value": "26451" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27811" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilithium ditellurium oxide - alpha" ], "chemicalFormula": "Li2Te2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.339423123861684, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 534.3191935502396, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8613759501388887, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4847000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li8Te8O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -192.08445826, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27811.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27812", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27812" }, { "name": "ICSD", "value": "26457" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27812" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium triiodotitanate(II)" ], "chemicalFormula": "RbTiI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.221621556046792, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1213.1789389118615, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9988180069999999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03762367288888857, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4000000133333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3cm", "name": "Space Group" }, { "scalars": 185, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb6Ti6I18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -110.48861417, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27812.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27814", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27814" }, { "name": "ICSD", "value": "26464" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27814" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cyclo-dodecasulfur carbon disulfide" ], "chemicalFormula": "CS14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5236987294223332, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 502.3150226913528, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5552772097083344, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5353, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "C1S14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.05649123, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27814.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27815", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27815" }, { "name": "ICSD", "value": "26471" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27815" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Niobium oxide trichloride" ], "chemicalFormula": "NbCl3O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.649744774509796, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 539.6075108050841, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1099760282060003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008952621999995358, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4017999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_2/mnm", "name": "Space Group" }, { "scalars": 136, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb4Cl12O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.64277144, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27815.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27816", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27816" }, { "name": "ICSD", "value": "26521" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27816" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Silver borate" ], "chemicalFormula": "Ag3BO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.402022472979172, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 99.18943607394233, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.164770890059524, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0667043336160642, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R32", "name": "Space Group" }, { "scalars": 155, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "32", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 0.0, 0.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ -0.138375, 0.138375, 0.0, -0.31662, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.31662, 0.138375 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.138375, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Ag3B1O3", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.026842, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27816.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27819", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27819" }, { "name": "ICSD", "value": "26557" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27819" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexasilver dioxide" ], "chemicalFormula": "Ag3O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.82346080300941, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 127.82414345512736, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.23173028656249928, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.015385189999997717, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31m", "name": "Space Group" }, { "scalars": 162, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ag6O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.31072897, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27819.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2782", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2782" }, { "name": "ICSD", "value": "601257" }, { "name": "ICSD", "value": "18137" }, { "name": "ICSD", "value": "660225" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2782" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zinc phosphide (1/2)" ], "chemicalFormula": "ZnP2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.489879986545089, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 484.7856448029482, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.24903475873015898, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 4.359583333446437e-06, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4620000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_12_12", "name": "Space Group" }, { "scalars": 92, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "422", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Zn8P16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -102.63707728, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2782.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27820", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27820" }, { "name": "ICSD", "value": "26562" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27820" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetradecaborane(20)" ], "chemicalFormula": "B7H10", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.8912154116191446, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1278.270892251571, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13898160671274445, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.032361838308824, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5117, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "B56H80", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -652.07792065, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27820.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27821", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27821" }, { "name": "ICSD", "value": "26563" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27821" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver phosphide (3/11)" ], "chemicalFormula": "Ag3P11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.756361800994204, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 293.66781007659324, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.02998103064625874, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8255999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cm", "name": "Space Group" }, { "scalars": 8, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ag3P11", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -68.3719356, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27821.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27823", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27823" }, { "name": "ICSD", "value": "26581" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27823" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Samarium oxide chloride" ], "chemicalFormula": "SmClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.119200865089639, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.52977433778402, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4936558848366666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.876199999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1666666666666666e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 148.0, 49.0, 58.0, 0.0, 0.0, 0.0 ], [ 49.0, 148.0, 58.0, 0.0, 0.0, 0.0 ], [ 58.0, 58.0, 85.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 27.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 59.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.2, -0.8, -5.7, 0.0, 0.0, 0.0 ], [ -0.8, 9.2, -5.7, 0.0, 0.0, 0.0 ], [ -5.7, -5.7, 19.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 37.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 37.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 17.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 76.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 74.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 31.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 79.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 37.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.94, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sm2Cl2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.37232046, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27823.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27824", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27824" }, { "name": "ICSD", "value": "26594" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27824" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrachlorophosphorus(V) dichloroiodate(I)" ], "chemicalFormula": "PICl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.133904315786946, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 576.7732532890079, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.959566369081905, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7713999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-42_1m", "name": "Space Group" }, { "scalars": 113, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "P2I2Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.24775497, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27824.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27826", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27826" }, { "name": "ICSD", "value": "26643" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27826" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium hexachloromolybdate(IV)" ], "chemicalFormula": "K2MoCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.53686073122856, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 253.22127941835782, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7827165299511114, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2222222222222222, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Mo1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -36.62764586, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27826.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27827", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27827" }, { "name": "ICSD", "value": "26689" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27827" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dirubidium hexachlorotitanate" ], "chemicalFormula": "Rb2TiCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.663451945514056, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 269.03310672457974, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2012525306918524, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.1471, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.0, 8.0, 8.0, 0.0, 0.0, -0.0 ], [ 8.0, 17.0, 8.0, -0.0, 0.0, 0.0 ], [ 8.0, 8.0, 17.0, 0.0, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, 6.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 0.0, 6.0, 0.0 ], [ -0.0, 0.0, 0.0, 0.0, 0.0, 6.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 89.9, -29.9, -29.9, 0.0, -0.0, 0.0 ], [ -29.9, 89.9, -29.9, 0.0, 0.0, -0.0 ], [ -29.9, -29.9, 89.9, -0.0, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 157.7, -0.0, -0.0 ], [ -0.0, 0.0, 0.0, -0.0, 157.7, -0.0 ], [ 0.0, -0.0, -0.0, -0.0, -0.0, 157.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Rb2Ti1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.16324268, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27827.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27828", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27828" }, { "name": "ICSD", "value": "26690" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27828" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dicesium hexachlorotitanate" ], "chemicalFormula": "Cs2TiCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.963361760825298, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 294.9693478772009, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.239518691802963, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2291, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 14.0, 6.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 14.0, 6.0, 0.0, 0.0, 0.0 ], [ 6.0, 6.0, 14.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 5.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 5.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 5.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 93.5, -27.7, -27.7, -0.0, 0.0, -0.0 ], [ -27.7, 93.5, -27.7, 0.0, -0.0, -0.0 ], [ -27.7, -27.7, 93.5, -0.0, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 193.3, -0.0, 0.0 ], [ 0.0, -0.0, 0.0, -0.0, 193.3, 0.0 ], [ -0.0, -0.0, -0.0, 0.0, 0.0, 193.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Cs2Ti1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.28814243, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27828.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27829", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27829" }, { "name": "ICSD", "value": "26692" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27829" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium hexachloroselenate(IV)" ], "chemicalFormula": "Rb2SeCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.789829789597287, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 275.3529591835113, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.524040637572639, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6051, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb2Se1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.65969655, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27829.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2783", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2783" }, { "name": "ICSD", "value": "76160" }, { "name": "ICSD", "value": "42526" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2783" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Tantalum silicide (2/1)" ], "chemicalFormula": "Ta2Si", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.24985800357033, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 97.74883029178467, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5550849749999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0025800857291624624, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.716666666666666e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 331.0, 150.0, 150.0, 0.0, 0.0, 0.0 ], [ 150.0, 334.0, 169.0, 0.0, 0.0, 0.0 ], [ 150.0, 169.0, 334.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 124.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 135.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 135.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.1, -1.2, -1.2, 0.0, -0.0, 0.0 ], [ -1.2, 4.4, -1.7, 0.0, 0.0, 0.0 ], [ -1.2, -1.7, 4.4, 0.0, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, 8.1, 0.0, -0.0 ], [ -0.0, 0.0, -0.0, 0.0, 7.4, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 7.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 215.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 112.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 215.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 110.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 215.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 114.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ta4Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.59498259, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2783.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27830", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27830" }, { "name": "ICSD", "value": "26693" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27830" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium hexachloroselenate(IV)" ], "chemicalFormula": "Cs2SeCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.0463984886756243, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 303.877521679041, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5603297542393055, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.7535, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Se1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.7668029, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27830.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27831", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27831" }, { "name": "ICSD", "value": "26694" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27831" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dirubidium hexachlorozirconate" ], "chemicalFormula": "Rb2ZrCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7656564461436934, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 285.12317161106256, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3461285899511113, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5620000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 14.0, 7.0, 7.0, 0.0, 0.0, 0.0 ], [ 7.0, 14.0, 7.0, 0.0, 0.0, 0.0 ], [ 7.0, 7.0, 14.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 115.2, -39.8, -39.8, 0.0, 0.0, 0.0 ], [ -39.8, 115.2, -39.8, 0.0, 0.0, 0.0 ], [ -39.8, -39.8, 115.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 175.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 175.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 175.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Rb2Zr1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.11791834, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27831.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27832", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27832" }, { "name": "ICSD", "value": "26700" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27832" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dithallium hexachlorostannate" ], "chemicalFormula": "Tl2SnCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.548496768346694, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 270.2259680533516, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.41832507884, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4814, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl2Sn1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.03101364, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27832.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27833", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27833" }, { "name": "ICSD", "value": "26705" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27833" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dithallium hexachlorotellurate(IV)" ], "chemicalFormula": "Tl2TeCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.456702061745186, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 279.10417079454214, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2099045710622223, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5741000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl2Te1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.28807877, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27833.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27834", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27834" }, { "name": "ICSD", "value": "26710" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27834" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dithallium hexachloroplatinate" ], "chemicalFormula": "Tl2PtCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.250924594256871, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 258.22955893320704, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1743364977288886, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7373999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7777777777777776e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.0, 8.0, 8.0, 0.0, 0.0, 0.0 ], [ 8.0, 17.0, 8.0, 0.0, 0.0, 0.0 ], [ 8.0, 8.0, 17.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 7.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 88.7, -29.6, -29.6, 0.0, -0.0, 0.0 ], [ -29.6, 88.7, -29.6, 0.0, 0.0, -0.0 ], [ -29.6, -29.6, 88.7, -0.0, 0.0, 0.0 ], [ 0.0, 0.0, -0.0, 148.7, -0.0, -0.0 ], [ -0.0, 0.0, 0.0, -0.0, 148.7, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, -0.0, 148.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Tl2Pt1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.88039421, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27834.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27835", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27835" }, { "name": "ICSD", "value": "26770" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27835" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium hexabromoosmate(IV)" ], "chemicalFormula": "K2OsBr6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.252865008769871, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 291.99963455985636, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8937778238888888, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2222222111111111, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Os1Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.23329646, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27835.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27837", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27837" }, { "name": "ICSD", "value": "250328" }, { "name": "ICSD", "value": "28380" }, { "name": "ICSD", "value": "28381" }, { "name": "ICSD", "value": "415006" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27837" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium deuterium fluoride", "Sodium hydrogen fluoride", "Sodium hydrogendifluoride" ], "chemicalFormula": "NaHF2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.072711903889367, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 49.66648089491531, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.5290610964999996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.8137, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na1H1F2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.50992955, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27837.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27838", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27838" }, { "name": "ICSD", "value": "26881" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27838" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Sodium bismuthide (3/1)" ], "chemicalFormula": "Na3Bi", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.629908561712542, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 254.3018922389315, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.38180531124999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.125e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 36.0, 13.0, 4.0, 0.0, 0.0, 0.0 ], [ 13.0, 36.0, 4.0, 0.0, 0.0, 0.0 ], [ 4.0, 4.0, 40.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 7.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 7.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 32.5, -11.6, -2.2, 0.0, 0.0, -0.0 ], [ -11.6, 32.5, -2.2, 0.0, 0.0, -0.0 ], [ -2.2, -2.2, 25.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 143.7, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 143.7, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 88.1 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 17.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.72, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Na6Bi2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.69686114, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27838.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27839", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27839" }, { "name": "ICSD", "value": "26934" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27839" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Potassium hexachlorotitanate" ], "chemicalFormula": "K2TiCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2326944923781684, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 251.96462589892417, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.173074655136296, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0826000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 16.0, 10.0, 10.0, 0.0, -0.0, -0.0 ], [ 10.0, 16.0, 10.0, -0.0, 0.0, -0.0 ], [ 10.0, 10.0, 16.0, -0.0, -0.0, 0.0 ], [ 0.0, -0.0, -0.0, 7.0, 0.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 7.0, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 7.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 107.7, -39.8, -39.8, -0.0, 0.0, 0.0 ], [ -39.8, 107.7, -39.8, 0.0, -0.0, 0.0 ], [ -39.8, -39.8, 107.7, 0.0, 0.0, -0.0 ], [ -0.0, 0.0, 0.0, 139.2, -0.0, -0.0 ], [ 0.0, -0.0, 0.0, -0.0, 139.2, 0.0 ], [ 0.0, 0.0, -0.0, -0.0, 0.0, 139.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.71, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "K2Ti1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -37.17669942, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27839.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2784", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2784" }, { "name": "ICSD", "value": "76553" }, { "name": "ICSD", "value": "60437" }, { "name": "ICSD", "value": "645046" }, { "name": "ICSD", "value": "656377" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2784" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium telluride", "Disodium telluride" ], "chemicalFormula": "Na2Te", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.923363815282258, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 98.59723177844373, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.93569595, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0247, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Na2Te1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.57519945, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2784.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27840", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27840" }, { "name": "ICSD", "value": "26976" }, { "name": "ICSD", "value": "626712" }, { "name": "ICSD", "value": "601348" }, { "name": "ICSD", "value": "626716" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27840" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Chromium(II) dichromium selenide", "Chromium(II/III) selenide (3/4)", "Chromium selenide (3/4)" ], "chemicalFormula": "Cr3Se4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.577898303819169, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 140.46316614320696, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.495159096339286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0003870676190462774, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4285712428571429, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cr3Se4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.3397771, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27840.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27843", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27843" }, { "name": "ICSD", "value": "27103" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27843" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trigermanium dizinc oxide" ], "chemicalFormula": "Zn2Ge3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.446921872754891, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 581.3441441064712, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.030860463461538, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001880825897440097, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3392, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_332", "name": "Space Group" }, { "scalars": 212, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "432", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zn8Ge12O32", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -306.71865212, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27843.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27844", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27844" }, { "name": "ICSD", "value": "261827" }, { "name": "ICSD", "value": "27159" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27844" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel(III) phosphide", "Nickel phosphide" ], "chemicalFormula": "NiP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.856548496786842, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 203.3905294468958, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.43578907092261954, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.018585164999998405, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ni8P8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -96.43116611, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27844.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27845", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27845" }, { "name": "ICSD", "value": "27209" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27845" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium diselenium oxide" ], "chemicalFormula": "CaSe2O5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6146738134015606, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1021.6612423105248, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9284751285546875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4779000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca8Se16O40", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -364.57351644, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27845.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27848", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27848" }, { "name": "ICSD", "value": "27394" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27848" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium nitride iodide" ], "chemicalFormula": "TiIN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.637499453027281, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 135.19074315600164, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2781989163488892, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 160.0, 2.0, 38.0, 0.0, 0.0, 0.0 ], [ 2.0, 4.0, 2.0, 0.0, 0.0, 0.0 ], [ 38.0, 2.0, 146.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 2.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 65.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 2.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.7, -2.1, -1.7, 0.0, 0.0, 0.0 ], [ -2.1, 248.1, -2.3, 0.0, 0.0, 0.0 ], [ -1.7, -2.3, 7.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 539.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.4, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 441.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 32.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 47.82, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2I2N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -42.40853336, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27848.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27849", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27849" }, { "name": "ICSD", "value": "27395" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27849" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium nitride bromide" ], "chemicalFormula": "TiBrN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.939588993811636, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 119.51875657571104, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5083916996822235, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5597000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 167.0, 9.0, 48.0, 0.0, 0.0, 0.0 ], [ 9.0, 13.0, 8.0, 0.0, 0.0, 0.0 ], [ 48.0, 8.0, 162.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 72.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.7, -3.2, -1.8, 0.0, 0.0, 0.0 ], [ -3.2, 79.3, -2.9, 0.0, 0.0, 0.0 ], [ -1.8, -2.9, 6.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1002.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1382.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 18.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 52.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 82.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2Br2N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.00960114, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27849.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27850", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27850" }, { "name": "ICSD", "value": "27396" }, { "name": "ICSD", "value": "261525" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27850" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium nitride chloride", "Titanium nitride chloride (1/1/1)" ], "chemicalFormula": "TiNCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9608481832368816, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.16788933487898, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.858425010768889, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5613000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 176.0, 2.0, 46.0, 0.0, 0.0, 0.0 ], [ 2.0, 8.0, 2.0, 0.0, 0.0, 0.0 ], [ 46.0, 2.0, 171.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 77.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.1, -1.3, -1.6, 0.0, 0.0, 0.0 ], [ -1.3, 131.6, -1.5, 0.0, 0.0, 0.0 ], [ -1.6, -1.5, 6.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 806.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 671.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 20.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 51.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 61.99, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti2N2Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -45.3594734, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27850.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27851", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27851" }, { "name": "ICSD", "value": "27400" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27851" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimercury diselenide dichloride" ], "chemicalFormula": "Hg3(SeCl)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.698967602390465, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 411.77598325292627, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6000442569582144, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7701, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I2_13", "name": "Space Group" }, { "scalars": 199, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg6Se4Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.19616385, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27851.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27852", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27852" }, { "name": "ICSD", "value": "27401" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27852" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimercury ditelluride dichloride" ], "chemicalFormula": "Hg3(TeCl)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.87247198176464, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 448.39010357556157, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.573519330217143, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.9124999999999999, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2857142857142855e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I2_13", "name": "Space Group" }, { "scalars": 199, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg6Te4Cl4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -27.43647775, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27852.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27853", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27853" }, { "name": "ICSD", "value": "27402" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27853" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Trimercury ditelluride dibromide" ], "chemicalFormula": "Hg3(TeBr)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.919127195078339, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 488.03827286699334, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.343593165, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I2_13", "name": "Space Group" }, { "scalars": 199, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "23", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg6Te4Br4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -25.71816665, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27853.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27854", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27854" }, { "name": "ICSD", "value": "27413" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27854" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tantalum tetrachloride fluoride" ], "chemicalFormula": "TaCl4F", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.054881145219977, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 743.0769366798072, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2107353932050002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0922, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-4", "name": "Space Group" }, { "scalars": 82, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-4", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ta4Cl16F4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.21520536, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27854.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27855", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27855" }, { "name": "ICSD", "value": "27416" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27855" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nitrogen iodide ammonia" ], "chemicalFormula": "H3I3N2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.824240423647852, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 357.57581695613084, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.04734148320250009, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3099278818156246, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8184, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H6I6N4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.12012789, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27855.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27857", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27857" }, { "name": "ICSD", "value": "27443" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27857" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Palladium bromide" ], "chemicalFormula": "PdBr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.066308533143005, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 869.7460160865583, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3422429091666661, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8979, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pd8Br16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.6599651, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27857.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27859", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27859" }, { "name": "ICSD", "value": "27557" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27859" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Pentaiodine hexafluoroantimonate *" ], "chemicalFormula": "SbI5F6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9475202514165706, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1098.2503291461016, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5745528933727777, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.939, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb3I15F18", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -117.41268391, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27859.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2786", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2786" }, { "name": "ICSD", "value": "55584" }, { "name": "ICSD", "value": "602883" }, { "name": "ICSD", "value": "619631" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2786" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium zinc (5/3)" ], "chemicalFormula": "Ca5Zn3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7634373393930387, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 476.6512747308478, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.19570894250000004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6375e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mcm", "name": "Space Group" }, { "scalars": 140, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ca10Zn6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.7513493, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2786.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27861", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27861" }, { "name": "ICSD", "value": "27747" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27861" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium rhenium silicide (1/4/2)" ], "chemicalFormula": "Ce(Re2Si)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.163110627008411, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 118.7225520562296, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4612915071428582, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.285714285714287e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmmm", "name": "Space Group" }, { "scalars": 65, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ce1Re4Si2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -69.79391135, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27861.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27862", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27862" }, { "name": "ICSD", "value": "27779" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27862" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(VI) ditantalum oxide", "Liandratite" ], "chemicalFormula": "UTa2O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.040336423978028, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.70512100614698, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0003865804545455, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4550030745454574, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2312000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4545454545454545e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31m", "name": "Space Group" }, { "scalars": 162, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1Ta2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.87136391, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27862.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27863", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27863" }, { "name": "ICSD", "value": "27812" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27863" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Aluminium oxide chloride" ], "chemicalFormula": "AlClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.6422778829430613, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 98.5835809423311, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.786352469836667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.5876, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 176.0, 2.0, 61.0, 0.0, 0.0, 0.0 ], [ 2.0, 4.0, 1.0, 0.0, 0.0, 0.0 ], [ 61.0, 1.0, 184.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 2.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 86.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 2.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 6.4, -2.0, -2.1, 0.0, 0.0, 0.0 ], [ -2.0, 271.6, -1.4, 0.0, 0.0, 0.0 ], [ -2.1, -1.4, 6.2, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 432.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 11.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 468.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 21.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 38.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 58.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Al2Cl2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.18828611, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27863.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27864", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27864" }, { "name": "ICSD", "value": "27867" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27864" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Diboron tetrafluoride" ], "chemicalFormula": "BF2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8076851107857934, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 179.33933668481006, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.661401575515555, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12161809537036739, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.8995999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "B4F8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.01532635, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27864.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27865", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27865" }, { "name": "ICSD", "value": "27930" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27865" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium magnesium chloride" ], "chemicalFormula": "KMgCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.2582224716290558, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 499.3253056509019, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.2546147904560003, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007802274999995085, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4851, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -6.999999999999999e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K4Mg4Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -70.90845399, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27865.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27866", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27866" }, { "name": "ICSD", "value": "28062" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27866" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Molybdenum(V) persulfide trichloride" ], "chemicalFormula": "MoS2Cl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8873536384114256, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 612.9013340070375, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.189773356734167, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4570999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mo4S8Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -114.76535285, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27866.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27868", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27868" }, { "name": "ICSD", "value": "28128" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27868" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Vanadium amidiniumchloride trichloride" ], "chemicalFormula": "VNCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.122320677720808, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 323.5452238843143, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1382768725699997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2078356175199998, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2547000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "V2N2Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.75057794, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27868.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27869", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27869" }, { "name": "ICSD", "value": "28134" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27869" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium phosphide chloride" ], "chemicalFormula": "Ba2PCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.8918685716047396, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 145.52852186162147, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8111376053388093, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2595, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba2P1Cl1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.75717863, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27869.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27871", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27871" }, { "name": "ICSD", "value": "28245" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27871" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rhodium(III) bromide" ], "chemicalFormula": "RhBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.929491861927863, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.826912672178, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45122225124999993, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2551, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Rh2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.08236953, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27871.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27872", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27872" }, { "name": "ICSD", "value": "28324" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27872" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Magnesium dititanium(III) oxide" ], "chemicalFormula": "MgTi2O4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.9263221601651455, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 155.66727574675366, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.236078248333333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.011553829285722017, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18156798571428573, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fd-3m", "name": "Space Group" }, { "scalars": 227, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Mg2Ti4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.95074291, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27872.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27873", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27873" }, { "name": "ICSD", "value": "28387" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27873" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tantalum(I) oxide" ], "chemicalFormula": "Ta2O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 11.778854035967214, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 213.09700224534438, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2018792220833324, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 1.767801878500002, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5075e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ta8O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -109.33788053, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27873.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27876", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27876" }, { "name": "ICSD", "value": "43256" }, { "name": "ICSD", "value": "28449" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27876" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Octaborane(12)", "Octaboron dodecahydride" ], "chemicalFormula": "B2H3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.8233614261683958, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1590.5663607453023, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.13538503096366625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03493774937500316, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.074, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbca", "name": "Space Group" }, { "scalars": 61, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "B64H96", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -760.10202642, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27876.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27878", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27878" }, { "name": "ICSD", "value": "28494" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27878" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium pentaantimony oxide" ], "chemicalFormula": "NaSb5O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.030815023634626, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 501.5698280111758, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8157692878571423, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00023052883928098566, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6771, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.571428571428571e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na2Sb10O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -162.44233903, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27878.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27880", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27880" }, { "name": "ICSD", "value": "28535" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27880" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexaniobium 14-chloride" ], "chemicalFormula": "Nb3Cl7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.407182006752821, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1027.149806293998, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6575311427819996, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.9765000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmce", "name": "Space Group" }, { "scalars": 64, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Nb12Cl28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -222.8013355, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27880.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27882", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27882" }, { "name": "ICSD", "value": "28892" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27882" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dicesium hexachlorogermanate" ], "chemicalFormula": "Cs2GeCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.096268062271516, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 295.59372715725357, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8043325327288886, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.215, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cs2Ge1Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.0960747, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27882.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27887", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27887" }, { "name": "ICSD", "value": "29261" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27887" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium silicon phosphide (3/4/6)" ], "chemicalFormula": "Ba3(Si2P3)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.6690157984698533, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 642.8195665726116, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6605698395054949, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4059999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba6Si8P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -137.00071233, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27887.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27888", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27888" }, { "name": "ICSD", "value": "29263" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27888" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Trizirconium germanium oxide" ], "chemicalFormula": "Zr3GeO8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.7543030335602205, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 136.8724520618851, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.404257435416666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003048556250000445, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8969, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3333333333333334e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 351.0, 179.0, 108.0, 0.0, 0.0, 0.0 ], [ 179.0, 351.0, 108.0, 0.0, 0.0, 0.0 ], [ 108.0, 108.0, 297.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 24.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 86.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.0, -1.8, -0.8, 0.0, 0.0, 0.0 ], [ -1.8, 4.0, -0.8, 0.0, 0.0, 0.0 ], [ -0.8, -0.8, 3.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 41.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 196.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 55.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 194.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 43.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 199.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 67.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.76, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, -2.518875, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, -2.518875, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, -0.78653 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 1.120883, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Zr3Ge1O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.98652767, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27888.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27889", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27889" }, { "name": "ICSD", "value": "29266" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27889" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium vanadium sulfide (0.5/5/8)" ], "chemicalFormula": "K(V5S8)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.7767230078454714, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 933.4815223166688, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3910892642592596, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16249767962962963, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2/c", "name": "Space Group" }, { "scalars": 13, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2V20S32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -369.73302938, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27889.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2789", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2789" }, { "name": "ICSD", "value": "201140" }, { "name": "ICSD", "value": "201141" }, { "name": "ICSD", "value": "201142" }, { "name": "ICSD", "value": "29047" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2789" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dinitrogen(IV) oxide", "Dinitrogen tetraoxide" ], "chemicalFormula": "NO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.6620154708589587, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 275.78776973929297, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8246280927377785, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8133999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im3", "name": "Space Group" }, { "scalars": 204, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "N6O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -113.35699382, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2789.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27891", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27891" }, { "name": "ICSD", "value": "29451" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27891" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Dibismuth dioxide sulfide" ], "chemicalFormula": "Bi2SO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.737740136854905, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 183.2099825911195, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.3859854183125002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8247, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnnm", "name": "Space Group" }, { "scalars": 58, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 51.0, 22.0, 18.0, 0.0, 0.0, -0.0 ], [ 22.0, 114.0, 31.0, 0.0, 0.0, 0.0 ], [ 18.0, 31.0, 131.0, 0.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 10.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 36.0, 0.0 ], [ -0.0, 0.0, -0.0, 0.0, 0.0, 14.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 22.0, -3.7, -2.1, 0.0, 0.0, 0.0 ], [ -3.7, 10.0, -1.9, 0.0, 0.0, -0.0 ], [ -2.1, -1.9, 8.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 102.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 27.7, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 73.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 44.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 40.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 49.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Bi4S2O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -53.25230141, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27891.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27892", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27892" }, { "name": "ICSD", "value": "20841" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27892" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Decaborane(12) hydrazine diammonia" ], "chemicalFormula": "B5H11N2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.0393649120413027, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 595.3202006049999, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32313439293962887, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.14910209286110998, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8592999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "B20H44N8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -363.00439876, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27892.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27893", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27893" }, { "name": "ICSD", "value": "20842" }, { "name": "ICSD", "value": "20843" }, { "name": "ICSD", "value": "380498" }, { "name": "ICSD", "value": "200594" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27893" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bis(amine) decaborate", "Decaborane(12) diammonia" ], "chemicalFormula": "B5H9N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.0284589926949905, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 996.307020032685, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.31647492346955536, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.07410300338333187, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.7727, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "B40H72N8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -601.99887167, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27893.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27894", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27894" }, { "name": "ICSD", "value": "20878" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27894" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dilanthanum trirhenium(V) boride" ], "chemicalFormula": "La2Re3B7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.889583788018342, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 612.6010669516943, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.47263552576388906, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04449999999999932, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pcca", "name": "Space Group" }, { "scalars": 54, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "La8Re12B28", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -398.41293373, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27894.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27895", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27895" }, { "name": "ICSD", "value": "20894" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27895" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium nickel boride (1/1/4)" ], "chemicalFormula": "ErNiB4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.492427541929585, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 238.64687224080222, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5760815515277784, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.333333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4Ni4B16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -162.06955109, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27895.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27896", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27896" }, { "name": "ICSD", "value": "20904" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27896" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Boron fluoride" ], "chemicalFormula": "BF3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.823503163631513, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 493.97161407518826, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.130128746934166, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0007683828125006897, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 8.132, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "B8F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -187.68553586, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27896.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27897", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27897" }, { "name": "ICSD", "value": "29510" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27897" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Barium dinitrate(III)" ], "chemicalFormula": "Ba(NO2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3306556140861505, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 457.3570121794618, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5937322842514285, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.031149518870856596, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3587000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 35.0, 21.0, 22.0, 0.0, 0.0, 0.0 ], [ 21.0, 43.0, 26.0, 0.0, 0.0, 0.0 ], [ 22.0, 26.0, 53.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 13.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 15.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 14.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 44.4, -14.3, -11.5, 0.0, 0.0, 0.0 ], [ -14.3, 37.0, -12.1, 0.0, 0.0, 0.0 ], [ -11.5, -12.1, 29.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 78.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 64.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 72.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.31, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ba4N8O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -183.68327976, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27897.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27898", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27898" }, { "name": "ICSD", "value": "29521" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27898" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Zirconium aluminium nitride (3/1/1)" ], "chemicalFormula": "Zr3AlN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.9059971625720715, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 176.94067867072752, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0472562164760006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr6Al2N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -85.16707782, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27898.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27899", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27899" }, { "name": "ICSD", "value": "23306" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27899" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricadmium arsenide trichloride" ], "chemicalFormula": "Cd3AsCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.2757859404533525, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 805.4771925991546, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0029984921114286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4485, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Cd12As4Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -72.73467704, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27899.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-279", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-279" }, { "name": "ICSD", "value": "659856" }, { "name": "ICSD", "value": "104487" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-279" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iridium lithium (1/1)" ], "chemicalFormula": "LiIr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 12.141542798582984, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 27.237857322968424, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2115377700000005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.014499999999999957, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 6.45e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-6m2", "name": "Space Group" }, { "scalars": 187, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-6m2", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 388.0, 170.0, 24.0, 0.0, 0.0, 0.0 ], [ 170.0, 388.0, 24.0, 0.0, 0.0, 0.0 ], [ 24.0, 24.0, 207.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 25.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 25.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 109.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.2, -1.4, -0.2, 0.0, 0.0, -0.0 ], [ -1.4, 3.2, -0.2, 0.0, 0.0, -0.0 ], [ -0.2, -0.2, 4.9, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 39.5, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 39.5, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 9.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 144.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 65.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 130.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 47.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 157.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 83.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 3.97, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li1Ir1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -11.19848711, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-279.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2790", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2790" }, { "name": "ICSD", "value": "108640" }, { "name": "ICSD", "value": "27158" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2790" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Nickel phosphide (12/5)" ], "chemicalFormula": "Ni12P5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.609356019193832, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 187.4952077843459, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.4814206112044818, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ni12P5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.53569183, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2790.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27901", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27901" }, { "name": "ICSD", "value": "24475" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27901" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrapotassium hexachloromanganate(II)", "Chlormanganokalite" ], "chemicalFormula": "K4MnCl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9386213963367693, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 726.4443455269103, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.02511074826721, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.027025950000000076, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4284, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.4545454227272728, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Im-3m", "name": "Space Group" }, { "scalars": 229, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Mn2Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -86.70848112, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27901.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27902", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27902" }, { "name": "ICSD", "value": "617073" }, { "name": "ICSD", "value": "20458" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27902" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth selenide (2/2)", "Nevskite", "Bismuth selenide (1/1)" ], "chemicalFormula": "BiSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.5615280465418815, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 379.39652264886445, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.32004282763020814, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0053865416666676325, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Bi6Se6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.07349812, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27902.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27904", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27904" }, { "name": "ICSD", "value": "24161" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27904" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron antimony sulfide (1/1/1)", "Gudmundite" ], "chemicalFormula": "FeSbS", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.952996080406773, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 200.29650040918833, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5852151613541672, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5463000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Fe4Sb4S4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.221691, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27904.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27907", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27907" }, { "name": "ICSD", "value": "20171" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27907" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetralead hexaantimony sulfide", "Robinsonite" ], "chemicalFormula": "Sb6Pb4S13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.49808201227332, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1193.712756939382, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7139824164266303, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02128401532608848, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8506, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P1", "name": "Space Group" }, { "scalars": 1, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sb12Pb8S26", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -202.01117501, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27907.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27908", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27908" }, { "name": "ICSD", "value": "24652" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27908" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iron nitride (24/10) - epsilon", "Siderazot" ], "chemicalFormula": "Fe12N5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.438944782252736, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 330.44657300725095, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.16720054658235448, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.024992995294120135, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.232425111764706, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-31m", "name": "Space Group" }, { "scalars": 162, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Fe24N10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -288.27424006, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27908.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27910", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27910" }, { "name": "ICSD", "value": "26720" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27910" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dibismuth ditelluride sulfide", "Tetradymite" ], "chemicalFormula": "Bi2Te2S", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.8933178030125415, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 169.88262001812586, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.42206250281250063, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.43679999999999986, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi2Te2S1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.62489055, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27910.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27911", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27911" }, { "name": "ICSD", "value": "27199" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27911" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth arsenate(V) - alpha", "Rooseveltite" ], "chemicalFormula": "BiAsO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.876995025148164, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 336.01933651995625, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.782625887916667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1574000000000004, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Bi4As4O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -144.67776871, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27911.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27914", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27914" }, { "name": "ICSD", "value": "23347" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27914" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Sodium trioxobismuthate(III)" ], "chemicalFormula": "Na3BiO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.630569808267274, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 467.5443494841709, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.736078244464286, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.8361, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-43m", "name": "Space Group" }, { "scalars": 217, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-43m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na12Bi4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -130.69388317, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27914.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27915", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27915" }, { "name": "ICSD", "value": "23633" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27915" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium tetraoxodiberyllate" ], "chemicalFormula": "K2BeO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.374685595105613, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 333.43164248317316, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1258526845, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9204, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Be4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.09248852, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27915.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27916", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27916" }, { "name": "ICSD", "value": "26518" }, { "name": "ICSD", "value": "26519" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27916" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bohdanowiczite intermediate", "Bohdanowiczite high", "Silver diselenobismuthate(III)" ], "chemicalFormula": "AgBiSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.7814010995347, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 303.9446477636871, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.26900056596354166, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.001567222083333153, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.19069999999999965, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ag3Bi3Se6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.30820254, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27916.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27917", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27917" }, { "name": "ICSD", "value": "22501" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27917" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tricalcium silicate oxide", "Hatrurite" ], "chemicalFormula": "Ca3SiO5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.037039622994266, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 374.50459818108106, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.3943479643981482, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06166425074073878, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.6959999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca9Si3O15", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -189.41036428, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27917.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27918", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27918" }, { "name": "ICSD", "value": "20659" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27918" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Scandium nickel silicon (4/11/4)" ], "chemicalFormula": "Sc3Si4Ni11", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.538437245692144, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 453.50005168864374, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6106203611111106, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05693779752381101, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -8.333333333333334e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mmc", "name": "Space Group" }, { "scalars": 194, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sc6Si8Ni22", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -230.46521334, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27918.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27919", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27919" }, { "name": "ICSD", "value": "20822" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27919" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Titanium carbide (8/5)" ], "chemicalFormula": "Ti8C5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.5473319979525035, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 161.76547185812333, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.7246087020833334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5384615384615385e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 361.0, 93.0, 82.0, 10.0, 0.0, 0.0 ], [ 93.0, 361.0, 82.0, -10.0, 0.0, 0.0 ], [ 82.0, 82.0, 302.0, -0.0, 0.0, 0.0 ], [ 10.0, -10.0, -0.0, 97.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 97.0, 10.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.0, 134.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.1, -0.7, -0.7, -0.4, 0.0, 0.0 ], [ -0.7, 3.1, -0.7, 0.4, 0.0, 0.0 ], [ -0.7, -0.7, 3.7, -0.0, 0.0, 0.0 ], [ -0.4, 0.4, -0.0, 10.4, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 10.4, -0.7 ], [ 0.0, 0.0, 0.0, 0.0, -0.7, 7.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 170.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 115.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 169.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 113.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 171.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ti8C5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -118.73238906, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27919.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27921", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27921" }, { "name": "ICSD", "value": "23138" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27921" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetrachlorophosphorus(V) tri-mue-chloro-bis(trichlorotitanate)" ], "chemicalFormula": "Ti2PCl13", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.9151089918775057, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 4075.9133701231494, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7028523578161607, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3184, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.09296875e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ti16P8Cl104", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -517.97727089, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27921.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27922", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27922" }, { "name": "ICSD", "value": "23176" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27922" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Germanium(II) iodide" ], "chemicalFormula": "GeI2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.596838139540801, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 353.774368903499, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34438698388888905, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.022, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 8.888888888888888e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ge3I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.08207691, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27922.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27923", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27923" }, { "name": "ICSD", "value": "23352" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27923" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium(I) chloride - h" ], "chemicalFormula": "TbCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.449802320429659, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 118.45303612748772, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7583633124633327, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.048859710277777246, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.404615525, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb2Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -18.79443193, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27923.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27924", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27924" }, { "name": "ICSD", "value": "23353" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27924" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Terbium(I) bromide" ], "chemicalFormula": "TbBr", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.7691815815263, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 137.4841216376519, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2298028083333326, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01084612861110923, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3778528, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tb2Br2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -17.43051752, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27924.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27925", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27925" }, { "name": "ICSD", "value": "23384" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27925" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium dierbium fluoride - beta" ], "chemicalFormula": "KEr2F7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.444747584650424, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1236.0352949249602, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -4.250076197583001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00011788087499997602, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.9713, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pna2_1", "name": "Space Group" }, { "scalars": 33, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K8Er16F56", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -501.46253034, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27925.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27926", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27926" }, { "name": "ICSD", "value": "23775" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27926" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Difluorochlorine(III) hexafluoroarsenate" ], "chemicalFormula": "AsClF8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.700476565671882, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 322.65565887998804, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9319663182780005, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3572, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "As2Cl2F16", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -73.19197157, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27926.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27927", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27927" }, { "name": "ICSD", "value": "24078" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27927" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Aluminium niobium oxide" ], "chemicalFormula": "NbAlO4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.164169721269798, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 146.6554348560308, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.241850865, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3831999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb2Al2O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -100.49615097, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27927.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27928", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27928" }, { "name": "ICSD", "value": "24371" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27928" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Germanium hexasulfide tetraiodide" ], "chemicalFormula": "Ge2S3I2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.9527180620942968, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1114.1439744950005, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6077782778124998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2528, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3", "name": "Space Group" }, { "scalars": 147, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ge8S12I8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -107.72525777, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27928.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27929", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27929" }, { "name": "ICSD", "value": "24410" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27929" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lanthanum(I) chloride" ], "chemicalFormula": "LaCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.699417838418666, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 156.526804101032, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.78735817038, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.11592091416666683, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.456215325, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "La2Cl2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.50867916, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27929.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2793", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2793" }, { "name": "ICSD", "value": "73700" }, { "name": "ICSD", "value": "73669" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2793" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Gold selenide - beta" ], "chemicalFormula": "AuSe", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.223420175155525, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 111.43460929960973, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.10074922179687507, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26239999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.0, 3.0, 4.0, 0.0, -0.0, 0.0 ], [ 3.0, 73.0, 11.0, 0.0, 2.0, 0.0 ], [ 4.0, 11.0, 26.0, 0.0, -2.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.0, 0.0, 1.0 ], [ -0.0, 2.0, -2.0, 0.0, 4.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 389.2, -8.5, -62.8, 0.0, 3.2, 0.0 ], [ -8.5, 15.1, -5.2, 0.0, -7.9, 0.0 ], [ -62.8, -5.2, 52.4, -0.0, 17.2, -0.0 ], [ 0.0, 0.0, 0.0, 126.8, 0.0, -113.0 ], [ 3.2, -7.9, 17.2, 0.0, 232.7, 0.0 ], [ 0.0, 0.0, 0.0, -113.0, 0.0, 839.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 3.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 14.99, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Au2Se2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.93044467, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2793.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27930", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27930" }, { "name": "ICSD", "value": "24600" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27930" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium silicide (7/2)" ], "chemicalFormula": "Li7Si2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.2970635839224876, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 536.4570818033652, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.21099048722222236, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.02941246289473698, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.056400000000000006, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1111111111111111e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pbam", "name": "Space Group" }, { "scalars": 55, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 72.0, 20.0, 6.0, 0.0, 0.0, 0.0 ], [ 20.0, 76.0, -1.0, 0.0, 0.0, 0.0 ], [ 6.0, -1.0, 96.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 35.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 15.1, -4.0, -0.9, 0.0, 0.0, 0.0 ], [ -4.0, 14.3, 0.3, 0.0, 0.0, 0.0 ], [ -0.9, 0.3, 10.5, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 49.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 48.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 28.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 33.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 30.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.16, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.53, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li28Si8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -104.4465457, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27930.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27931", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27931" }, { "name": "ICSD", "value": "24805" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27931" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dirubidium stannate(II)" ], "chemicalFormula": "Rb2SnO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.151815311353125, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 514.5730287772576, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6608743249999995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2294, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb8Sn4O8", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -90.84455373, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27931.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27932", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27932" }, { "name": "ICSD", "value": "25308" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27932" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lithium germanium (9/4)" ], "chemicalFormula": "Li9Ge4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8622826333563673, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 409.61600920192717, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34717740615384574, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 75.0, -3.0, 25.0, 0.0, 0.0, 0.0 ], [ -3.0, 113.0, -4.0, 0.0, 0.0, 0.0 ], [ 25.0, -4.0, 79.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 24.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 20.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 14.9, 0.3, -4.8, 0.0, 0.0, 0.0 ], [ 0.3, 8.9, 0.4, 0.0, 0.0, 0.0 ], [ -4.8, 0.4, 14.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 50.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 41.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 50.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 34.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.18, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.82, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Li18Ge8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.36798264, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27932.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27934", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27934" }, { "name": "ICSD", "value": "25782" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27934" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Cadmium bromide" ], "chemicalFormula": "CdBr2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.4125632506009795, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 204.88329293597488, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8904674266666666, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9379999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.0166666666666667e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3mc", "name": "Space Group" }, { "scalars": 186, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6mm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 36.0, 14.0, 4.0, -0.0, 0.0, 0.0 ], [ 14.0, 36.0, 4.0, -0.0, 0.0, 0.0 ], [ 4.0, 4.0, 8.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, -0.0 ], [ 0.0, 0.0, 0.0, 0.0, 1.0, -0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 11.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 34.0, -11.6, -12.1, 0.0, 0.0, -0.0 ], [ -11.6, 34.0, -12.1, 0.0, -0.0, -0.0 ], [ -12.1, -12.1, 141.7, -0.0, 0.0, 0.0 ], [ -0.0, 0.0, 0.0, 1976.1, -0.0, 0.0 ], [ -0.0, 0.0, 0.0, -0.0, 1976.1, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, -0.0, 91.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.34, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 22.89, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.0033, 0.0 ], [ 0.0, 0.0, 0.0, -0.0033, 0.0, 0.0 ], [ -0.00049, -0.00049, 0.00131, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00131, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Cd2Br4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.6875679, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27934.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27935", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27935" }, { "name": "ICSD", "value": "26510" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27935" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dichloroiodine(III) tetrachloroaluminate" ], "chemicalFormula": "AlICl6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1962628648653615, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 554.36007648587, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.30687437557, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.2636000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1", "name": "Space Group" }, { "scalars": 4, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Al2I2Cl12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.49031371, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27935.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27936", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27936" }, { "name": "ICSD", "value": "28061" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27936" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Disodium pentafluoroantimonate(III)" ], "chemicalFormula": "Na2SbF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.3382846935081445, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 522.7546625608379, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9012109276187505, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.824, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na8Sb4F20", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -148.24985656, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27936.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27938", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27938" }, { "name": "ICSD", "value": "29265" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27938" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexathallium tetraiodide sulfide" ], "chemicalFormula": "Tl6SI4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.554030550368389, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 894.8639929019128, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6531168653693183, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7794000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/mnc", "name": "Space Group" }, { "scalars": 128, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl12S2I8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.85038187, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27938.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27939", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27939" }, { "name": "ICSD", "value": "20935" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27939" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Erbium cyclo-triphosphate" ], "chemicalFormula": "Er(PO3)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5323296235507877, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 760.0062288853811, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.045469009848901, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.9037999999999995, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Er4P12O36", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -393.90175437, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27939.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2794", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2794" }, { "name": "ICSD", "value": "89328" }, { "name": "ICSD", "value": "43194" }, { "name": "ICSD", "value": "76829" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2794" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Iron carbide (5/2)", "Iron carbide (5/2) - chi" ], "chemicalFormula": "Fe5C2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.786991641466776, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 129.33170421595165, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05457322607142905, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.05457322607142956, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1885654714285714, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 336.0, 195.0, 150.0, 0.0, -2.0, 0.0 ], [ 195.0, 346.0, 157.0, 0.0, 20.0, 0.0 ], [ 150.0, 157.0, 418.0, 0.0, 1.0, 0.0 ], [ 0.0, 0.0, 0.0, 141.0, 0.0, 1.0 ], [ -2.0, 20.0, 1.0, 0.0, 132.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 37.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 4.7, -2.3, -0.8, 0.0, 0.4, 0.0 ], [ -2.3, 4.6, -0.9, 0.0, -0.7, 0.0 ], [ -0.8, -0.9, 3.0, 0.0, 0.1, 0.0 ], [ 0.0, 0.0, 0.0, 7.1, 0.0, -0.2 ], [ 0.4, -0.7, 0.1, 0.0, 7.7, 0.0 ], [ 0.0, 0.0, 0.0, -0.2, 0.0, 27.2 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 233.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 90.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 233.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 234.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 102.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Fe10C4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -120.74816066, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2794.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27941", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27941" }, { "name": "ICSD", "value": "30227" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27941" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver chlorate" ], "chemicalFormula": "AgClO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.134442130495736, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 307.36268644231785, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5388086384019999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.055499430000001126, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3879, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/m", "name": "Space Group" }, { "scalars": 87, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ag4Cl4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -77.91737226, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27941.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27942", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27942" }, { "name": "ICSD", "value": "30292" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27942" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lead chloride oxide (4/2/4)" ], "chemicalFormula": "Pb2ClO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.766334966407499, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 103.02590237413213, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4326740291520004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06999113025000092, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pb2Cl1O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -24.2839837, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27942.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27943", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27943" }, { "name": "ICSD", "value": "30354" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27943" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tungsten nitride (2/1) - II" ], "chemicalFormula": "W2N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 15.469246021588676, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 122.91593658026768, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3866474703177766, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.6472735977777777, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2377777777777777e-05, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "W6N3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -98.13223487, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27943.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27944", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27944" }, { "name": "ICSD", "value": "30360" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27944" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver thallium(III) selenide" ], "chemicalFormula": "TlAgSe2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.619978843374243, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 707.6198523592303, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06877750528645817, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25282911930989593, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/mcm", "name": "Space Group" }, { "scalars": 193, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl6Ag6Se12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -71.41399357, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27944.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27945", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27945" }, { "name": "ICSD", "value": "30361" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27945" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bismuth oxide (1/1)" ], "chemicalFormula": "BiO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.635896227616403, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 43.25986608594415, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9000390006249992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.48318432291666547, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R3m", "name": "Space Group" }, { "scalars": 160, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Bi1O1", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -9.91598054, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27945.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27947", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27947" }, { "name": "ICSD", "value": "30392" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27947" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tin diantimony telluride" ], "chemicalFormula": "Sn(SbTe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.1461791917630295, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 235.76209437144226, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.17493214571428542, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.25900000000000034, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Sn1Sb2Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.05241013, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27947.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27948", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27948" }, { "name": "ICSD", "value": "30394" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27948" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Germanium bismuth telluride (1/2/4)" ], "chemicalFormula": "Ge(BiTe2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.868201634326424, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 242.01397641628085, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1918044650000001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0037263414285715335, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8887, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ge1Bi2Te4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -26.30036722, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27948.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27949", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27949" }, { "name": "ICSD", "value": "30501" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27949" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Bis(silyl) oxide" ], "chemicalFormula": "Si2H6O", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.9780466859333019, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 531.1979545041568, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5940256583855551, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04223022291666645, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.2626, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3416666666666666e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Si8H24O4", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -159.47448717, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27949.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2795", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2795" }, { "name": "ICSD", "value": "159874" }, { "name": "ICSD", "value": "619147" }, { "name": "ICSD", "value": "619148" }, { "name": "ICSD", "value": "619149" }, { "name": "ICSD", "value": "619150" }, { "name": "ICSD", "value": "619151" }, { "name": "ICSD", "value": "619152" }, { "name": "ICSD", "value": "619153" }, { "name": "ICSD", "value": "619154" }, { "name": "ICSD", "value": "619155" }, { "name": "ICSD", "value": "619156" }, { "name": "ICSD", "value": "619157" }, { "name": "ICSD", "value": "619158" }, { "name": "ICSD", "value": "619159" }, { "name": "ICSD", "value": "619160" }, { "name": "ICSD", "value": "619162" }, { "name": "ICSD", "value": "619163" }, { "name": "ICSD", "value": "181788" }, { "name": "ICSD", "value": "658333" }, { "name": "ICSD", "value": "619166" }, { "name": "ICSD", "value": "619169" }, { "name": "ICSD", "value": "619170" }, { "name": "ICSD", "value": "619171" }, { "name": "ICSD", "value": "619172" }, { "name": "ICSD", "value": "619173" }, { "name": "ICSD", "value": "619174" }, { "name": "ICSD", "value": "619175" }, { "name": "ICSD", "value": "619177" }, { "name": "ICSD", "value": "619178" }, { "name": "ICSD", "value": "619179" }, { "name": "ICSD", "value": "600759" }, { "name": "ICSD", "value": "44730" }, { "name": "ICSD", "value": "26954" }, { "name": "ICSD", "value": "44495" }, { "name": "ICSD", "value": "658395" }, { "name": "ICSD", "value": "181092" }, { "name": "ICSD", "value": "181093" }, { "name": "ICSD", "value": "181094" }, { "name": "ICSD", "value": "180599" }, { "name": "ICSD", "value": "22264" }, { "name": "ICSD", "value": "181141" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2795" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Zirconium carbide (1/1)", "Zirconium carbide - B1", "Zirconium carbide (1/1) - B1", "Zirconium carbide" ], "chemicalFormula": "ZrC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.502964641658054, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 26.36109017871741, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8068115693750002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 453.0, 105.0, 105.0, 0.0, 0.0, 0.0 ], [ 105.0, 453.0, 105.0, 0.0, 0.0, 0.0 ], [ 105.0, 105.0, 453.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 150.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 150.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 150.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.4, -0.5, -0.5, 0.0, 0.0, 0.0 ], [ -0.5, 2.4, -0.5, 0.0, 0.0, 0.0 ], [ -0.5, -0.5, 2.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 6.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 6.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 221.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 159.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 221.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 159.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 221.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 159.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Zr1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -19.38802635, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2795.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27952", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27952" }, { "name": "ICSD", "value": "30558" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27952" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cyclo-tris(thiazylchloride)" ], "chemicalFormula": "SNCl", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.8093892400907066, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 448.9081764387929, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2686745304563895, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.261690402817778, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.6799999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.111111111111111e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "S6N6Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -80.86059175, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27952.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27953", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27953" }, { "name": "ICSD", "value": "30593" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27953" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Molybdenum nitride (2/1) - beta" ], "chemicalFormula": "Mo2N", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.305560279056452, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 73.47926796749873, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.35664224579333376, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.008913331249999601, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.3333333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 501.0, 204.0, 231.0, 0.0, 0.0, 0.0 ], [ 204.0, 501.0, 231.0, 0.0, 0.0, 0.0 ], [ 231.0, 231.0, 381.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 51.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 51.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 144.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 2.9, -0.5, -1.4, 0.0, 0.0, 0.0 ], [ -0.5, 2.9, -1.4, 0.0, 0.0, 0.0 ], [ -1.4, -1.4, 4.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 19.6, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 19.6, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 6.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 300.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 88.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 298.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 78.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 302.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.37, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.23, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mo4N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -61.49403013, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27953.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27954", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27954" }, { "name": "ICSD", "value": "30633" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27954" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Copper(I) azide" ], "chemicalFormula": "CuN3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.048135508599593, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 230.03782777192183, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2964604900899994, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.2964604900899994, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.5383, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/amd", "name": "Space Group" }, { "scalars": 141, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Cu4N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -107.08154781, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27954.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2796", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2796" }, { "name": "ICSD", "value": "605952" }, { "name": "ICSD", "value": "605946" }, { "name": "ICSD", "value": "58372" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2796" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silver thulium(1/1)", "Silver thulium (1/1)" ], "chemicalFormula": "TmAg", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.883422986410704, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 46.50627377413546, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3452679074999998, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -3e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Tm1Ag1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -8.00223226, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2796.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27961", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27961" }, { "name": "ICSD", "value": "30732" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27961" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "6-zirconium 8-copper 12-silicide" ], "chemicalFormula": "Zr3(Si3Cu2)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.870096669336541, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 196.98957155479752, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5213368330769222, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.692307692307693e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Zr3Si6Cu4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -81.37161606, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27961.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27962", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27962" }, { "name": "ICSD", "value": "30789" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27962" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetraiodomethane" ], "chemicalFormula": "CI4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.925782667755882, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 219.79400149708388, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5334171962499997, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.5334171962500003, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1002999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I-42m", "name": "Space Group" }, { "scalars": 121, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "C1I4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -12.63462456, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27962.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27968", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27968" }, { "name": "ICSD", "value": "31050" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27968" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hexalithium digermanium heptaoxide" ], "chemicalFormula": "Li6Ge2O7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.141918669584799, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 631.9339682983872, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.316343982583333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003411427999997052, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.8132, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li24Ge8O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -340.30580424, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27968.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2797", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2797" }, { "name": "ICSD", "value": "103144" }, { "name": "ICSD", "value": "103145" }, { "name": "ICSD", "value": "629432" }, { "name": "ICSD", "value": "629436" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2797" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Copper yttrium (5/1)" ], "chemicalFormula": "YCu5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 7.535186989792584, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 89.61086918129746, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18508218833333304, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6666666666666667e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6/mmm", "name": "Space Group" }, { "scalars": 191, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/mmm", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 158.0, 81.0, 80.0, 0.0, 0.0, 0.0 ], [ 81.0, 158.0, 80.0, 0.0, 0.0, 0.0 ], [ 80.0, 80.0, 185.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 43.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 43.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 39.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 9.4, -3.5, -2.5, 0.0, 0.0, -0.0 ], [ -3.5, 9.4, -2.5, 0.0, 0.0, -0.0 ], [ -2.5, -2.5, 7.6, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 23.3, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 23.3, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 25.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 109.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.33, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Y1Cu5", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -28.0727899, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2797.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27970", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27970" }, { "name": "ICSD", "value": "31297" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27970" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dipotassium cadmium azide" ], "chemicalFormula": "K2CdN12", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.340105316220639, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 254.525033709846, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.18768886190400072, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.044538822381325005, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.911, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/m", "name": "Space Group" }, { "scalars": 12, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Cd1N12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -101.35713445, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27970.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27971", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27971" }, { "name": "ICSD", "value": "31569" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27971" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Actinium chloride" ], "chemicalFormula": "AcCl3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.657227289299602, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 237.7189515476227, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.9296300143200007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0859000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 38.0, 16.0, 22.0, 0.0, 0.0, 0.0 ], [ 16.0, 38.0, 22.0, 0.0, 0.0, 0.0 ], [ 22.0, 22.0, 61.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 20.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 20.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 11.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 36.5, -10.2, -9.6, 0.0, 0.0, -0.0 ], [ -10.2, 36.5, -9.6, 0.0, 0.0, -0.0 ], [ -9.6, -9.6, 23.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 50.8, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 50.8, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 93.4 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 28.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 27.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 14.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 29.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 15.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.55, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ac2Cl6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -39.17156022, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27971.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27972", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27972" }, { "name": "ICSD", "value": "31578" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27972" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Actinium bromide" ], "chemicalFormula": "AcBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.570194129908799, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 278.2644277105082, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.103585781875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.1045, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P6_3/m", "name": "Space Group" }, { "scalars": 176, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "6/m", "name": "Point Group" }, { "scalars": "hexagonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 34.0, 13.0, 21.0, 0.0, 0.0, 0.0 ], [ 13.0, 34.0, 21.0, 0.0, 0.0, 0.0 ], [ 21.0, 21.0, 49.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 10.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 42.1, -6.7, -15.4, 0.0, 0.0, -0.0 ], [ -6.7, 42.1, -15.4, 0.0, 0.0, -0.0 ], [ -15.4, -15.4, 34.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 55.5, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 55.5, 0.0 ], [ -0.0, -0.0, 0.0, 0.0, 0.0, 97.6 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 24.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 23.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 25.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.62, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ac2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.81418918, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27972.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27974", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27974" }, { "name": "ICSD", "value": "31588" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27974" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Plutonium(III) bromide" ], "chemicalFormula": "PuBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.92158328052196, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 271.28643286899836, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.53862641671875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.2499999625, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 49.0, 4.0, 17.0, 0.0, 0.0, 0.0 ], [ 4.0, 5.0, 11.0, 0.0, 0.0, 0.0 ], [ 17.0, 11.0, 50.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 23.4, -5.3, -7.0, 0.0, 0.0, 0.0 ], [ -5.3, 398.3, -85.1, 0.0, 0.0, 0.0 ], [ -7.0, -85.1, 41.2, -0.0, -0.0, -0.0 ], [ 0.0, 0.0, 0.0, 1536.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 61.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 2630.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.32, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 39.61, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Pu2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.74664232, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27974.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27975", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27975" }, { "name": "ICSD", "value": "31590" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27975" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Neodymium bromide" ], "chemicalFormula": "NdBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.632190851401485, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 275.2781918217963, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9159193362499995, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9211, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 48.0, 1.0, 18.0, 0.0, 0.0, 0.0 ], [ 1.0, 2.0, 1.0, 0.0, 0.0, 0.0 ], [ 18.0, 1.0, 54.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 24.1, -3.4, -8.2, 0.0, 0.0, 0.0 ], [ -3.4, 442.7, -10.3, 0.0, 0.0, 0.0 ], [ -8.2, -10.3, 21.7, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1360.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 64.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 4451.9 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.28, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 59.11, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Nd2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.63496512, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27975.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27976", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27976" }, { "name": "ICSD", "value": "31591" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27976" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Samarium bromide" ], "chemicalFormula": "SmBr3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.833178601273078, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 268.03467921574327, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.90121480625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9285, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 45.0, 1.0, 19.0, 0.0, 0.0, 0.0 ], [ 1.0, 2.0, 1.0, 0.0, 0.0, 0.0 ], [ 19.0, 1.0, 56.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 16.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 26.1, -6.2, -8.9, 0.0, 0.0, 0.0 ], [ -6.2, 593.3, -9.5, 0.0, 0.0, 0.0 ], [ -8.9, -9.5, 21.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1595.2, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 62.9, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 4630.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 16.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 9.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 66.78, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Sm2Br6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -34.42001449, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27976.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27978", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27978" }, { "name": "ICSD", "value": "31594" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27978" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium(III) iodide" ], "chemicalFormula": "PuI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.178387954114956, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 335.803105755029, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.078602261718749, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.249999975, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu2I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -46.40671584, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27978.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27979", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27979" }, { "name": "ICSD", "value": "31596" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27979" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Lanthanum iodide" ], "chemicalFormula": "LaI3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.88820454750553, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 353.03243386848163, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5526589943750002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0643000000000002, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 36.0, 1.0, 13.0, 0.0, 0.0, 0.0 ], [ 1.0, 2.0, 1.0, 0.0, 0.0, 0.0 ], [ 13.0, 1.0, 37.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 13.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 32.0, -14.5, -10.6, 0.0, 0.0, 0.0 ], [ -14.5, 654.0, -11.9, 0.0, 0.0, 0.0 ], [ -10.6, -11.9, 31.3, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1770.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 78.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 4580.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.26, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 50.86, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "La2I6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -31.38717192, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27979.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2798", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2798" }, { "name": "ICSD", "value": "23724" }, { "name": "ICSD", "value": "87149" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2798" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Silicon phosphide (1/1)" ], "chemicalFormula": "SiP", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.0762954907286812, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 566.7991110193184, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.15631013279761893, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.7395, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4833333333333332e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Si12P12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -133.71801825, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2798.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27980", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27980" }, { "name": "ICSD", "value": "31630" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27980" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Uranium(VI) dioxide difluoride" ], "chemicalFormula": "U(OF)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.8153408562776105, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 87.95472367750504, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.6894425699760007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0451, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "U1O2F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.04912725, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27980.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27981", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27981" }, { "name": "ICSD", "value": "31661" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27981" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium(III) oxide chloride" ], "chemicalFormula": "PuClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.962856084089339, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 109.47631087679312, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.057805280461667, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6666666166666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pu2Cl2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -57.98455178, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27981.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27982", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27982" }, { "name": "ICSD", "value": "31662" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27982" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium(III) oxide bromide" ], "chemicalFormula": "PuBrO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.485070202809645, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 133.03904660525617, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.721242574375001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.6666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pu2Br2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -56.71550315, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27982.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27984", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27984" }, { "name": "ICSD", "value": "31664" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27984" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Praseodymium oxide chloride" ], "chemicalFormula": "PrClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.504823578249618, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 116.05143937131342, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4626292315033336, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.698500000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.333333333333333e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Pr2Cl2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.30677702, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27984.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27985", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27985" }, { "name": "ICSD", "value": "60586" }, { "name": "ICSD", "value": "31667" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27985" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Yttrium oxychloride", "Yttrium oxide chloride" ], "chemicalFormula": "YClO", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.474486097886953, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 104.1774773279614, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4792370831700006, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.04475741499999941, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0908, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-07, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4/nmm", "name": "Space Group" }, { "scalars": 129, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Y2Cl2O2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.78607033, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27985.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27986", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27986" }, { "name": "ICSD", "value": "31675" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27986" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Neptunium(VI) dioxide difluoride" ], "chemicalFormula": "Np(OF)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.938641334252138, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 85.84087240004934, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.4199630837260004, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.03180000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -0.2, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Np1O2F2", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -41.34926204, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27986.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27987", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27987" }, { "name": "ICSD", "value": "31690" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27987" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Bromine(V) fluoride" ], "chemicalFormula": "BrF5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8769065034723402, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 201.89856107267195, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.346424349325, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.4378, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmc2_1", "name": "Space Group" }, { "scalars": 36, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 0.0, 0.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.0, -0.02265, 0.0 ], [ 0.0, 0.0, 0.0, -0.04101, 0.0, 0.0 ], [ 0.02309, -0.02368, -0.23013, 0.0, 0.0, 0.0 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.23013, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Br2F10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -33.62062309, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27987.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27988", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27988" }, { "name": "ICSD", "value": "31691" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27988" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Iodine(VII) fluoride" ], "chemicalFormula": "IF7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.2648778674261125, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 264.36696554120044, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.71511624541625, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.4652999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Aea2", "name": "Space Group" }, { "scalars": 41, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "I2F14", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -50.36768028, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27988.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27989", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27989" }, { "name": "ICSD", "value": "31694" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27989" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Bromine(I) cyanide" ], "chemicalFormula": "CBrN", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.165991956677897, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 162.40744267266487, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.3666231746233339, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36662317462333327, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 5.1, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmmn", "name": "Space Group" }, { "scalars": 59, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 52.0, 1.0, 0.0, 0.0, 0.0, 0.0 ], [ 1.0, 2.0, 1.0, 0.0, 0.0, 0.0 ], [ 0.0, 1.0, 2.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 1.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 19.6, -18.3, 7.9, 0.0, 0.0, 0.0 ], [ -18.3, 787.2, -468.2, 0.0, 0.0, 0.0 ], [ 7.9, -468.2, 708.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 867.9, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 3271.2, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 742.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 29.01, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "C2Br2N2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -35.41418205, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27989.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27990", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27990" }, { "name": "ICSD", "value": "36284" }, { "name": "ICSD", "value": "43254" }, { "name": "ICSD", "value": "31695" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27990" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Boron hydride (4/10)", "Tetraborane(10)" ], "chemicalFormula": "B2H5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 0.6548357334537221, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 540.8720176771417, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1604077519904758, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 6.3448, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7821428571428572e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "B16H40", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -245.42872606, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27990.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27994", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27994" }, { "name": "ICSD", "value": "31925" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27994" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Mercury(I) bromate" ], "chemicalFormula": "HgBrO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.519750380654471, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 395.2889502080998, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.40756218025000024, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.1922, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Hg4Br4O12", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -66.68091955, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27994.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27996", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27996" }, { "name": "ICSD", "value": "26656" }, { "name": "ICSD", "value": "31929" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27996" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Selenic(IV) acid", "Dihydrogen selenate(IV)" ], "chemicalFormula": "H2SeO3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8938515282314126, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 296.0296719452725, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2747336015972917, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0042825189583330925, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.4855, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_12_12_1", "name": "Space Group" }, { "scalars": 19, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "222", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H8Se4O12", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -121.2683524, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27996.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27997", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27997" }, { "name": "ICSD", "value": "31982" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27997" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium aluminium germanium (3:2:3)" ], "chemicalFormula": "Ca3Al2Ge3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.5113374940442976, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 741.74091141482, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5431607434374999, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.125e-09, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pnma", "name": "Space Group" }, { "scalars": 62, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca12Al8Ge12", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -126.82247357, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27997.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27998", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27998" }, { "name": "ICSD", "value": "31994" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27998" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium triniobium oxide" ], "chemicalFormula": "KNb3O8", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.886865837336309, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 380.9183394408518, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -3.0044759908333334, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.4762, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Cmcm", "name": "Space Group" }, { "scalars": 63, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K2Nb6O16", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -202.73314486, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27998.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-27999", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-27999" }, { "name": "ICSD", "value": "32032" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-27999" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Potassium copper antimony (5/1/2)" ], "chemicalFormula": "K5CuSb2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.8323068260175717, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 294.64190854062514, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.36858441124999963, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.7470000000000001, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "K5Cu1Sb2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.7906047, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-27999.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-28", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-28" }, { "name": "ICSD", "value": "102656" }, { "name": "ICSD", "value": "41824" }, { "name": "ICSD", "value": "61539" }, { "name": "ICSD", "value": "61541" }, { "name": "ICSD", "value": "620625" }, { "name": "ICSD", "value": "42763" }, { "name": "ICSD", "value": "620620" }, { "name": "ICSD", "value": "620624" }, { "name": "ICSD", "value": "52843" }, { "name": "ICSD", "value": "150482" }, { "name": "ICSD", "value": "620628" }, { "name": "ICSD", "value": "620629" }, { "name": "ICSD", "value": "43382" }, { "name": "ICSD", "value": "43575" }, { "name": "ICSD", "value": "44856" }, { "name": "ICSD", "value": "600673" }, { "name": "ICSD", "value": "41823" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-28" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Cerium - alpha', HP", "Cerium - HP, alpha\"", "Cerium - gamma", "Cerium - HP, alpha", "Cerium - alpha", "Cerium" ], "chemicalFormula": "Ce", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.848111182672296, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 26.295789762506793, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 3.9e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 1, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 72.0, 22.0, 22.0, 0.0, 0.0, 0.0 ], [ 22.0, 72.0, 22.0, 0.0, 0.0, 0.0 ], [ 22.0, 22.0, 72.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 53.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 53.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 53.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 16.4, -3.9, -3.9, 0.0, 0.0, 0.0 ], [ -3.9, 16.4, -3.9, 0.0, 0.0, 0.0 ], [ -3.9, -3.9, 16.4, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 18.7, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 18.7, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 18.7 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 36.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 39.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 42.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.75, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Ce1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -5.94030256, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-28.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-280", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-280" }, { "name": "ICSD", "value": "31719" }, { "name": "ICSD", "value": "618665" }, { "name": "ICSD", "value": "618670" }, { "name": "ICSD", "value": "618671" }, { "name": "ICSD", "value": "618675" }, { "name": "ICSD", "value": "618676" }, { "name": "ICSD", "value": "618678" }, { "name": "ICSD", "value": "77305" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-280" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Plutonium(IV) carbide", "Plutonium carbide (1/1)" ], "chemicalFormula": "PuC", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.687267024950307, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 31.059212242116548, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": 0.12155103218750085, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.1279031255208345, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 2.0973056, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Fm-3m", "name": "Space Group" }, { "scalars": 225, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Pu1C1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -23.31414267, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-280.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2800", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2800" }, { "name": "ICSD", "value": "652480" }, { "name": "ICSD", "value": "106054" }, { "name": "ICSD", "value": "657101" }, { "name": "ICSD", "value": "652466" }, { "name": "ICSD", "value": "52470" }, { "name": "ICSD", "value": "652473" }, { "name": "ICSD", "value": "652474" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2800" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "silicon uranium (3/1)", "Uranium silicide (1/3)" ], "chemicalFormula": "USi3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.211249782146444, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 65.17491017494639, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.3746727387500002, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -2.725e-06, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 117.0, 116.0, 116.0, 0.0, 0.0, 0.0 ], [ 116.0, 117.0, 116.0, 0.0, 0.0, 0.0 ], [ 116.0, 116.0, 117.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 31.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 31.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 31.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 853.0, -425.1, -425.1, 0.0, 0.0, 0.0 ], [ -425.1, 853.0, -425.1, 0.0, 0.0, 0.0 ], [ -425.1, -425.1, 853.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 32.3, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 32.3, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 32.3 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 10.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 117.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 19.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.46, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 92.6, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "U1Si3", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.06912872, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2800.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-28001", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-28001" }, { "name": "ICSD", "value": "32508" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-28001" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Lutetium rhodium boride (1/4/4)" ], "chemicalFormula": "Lu(BRh)4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 9.940403259664924, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 631.2795464590322, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5832621975925937, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.00148618944444312, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": -7.592592592592592e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Ccce", "name": "Space Group" }, { "scalars": 68, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Lu6B24Rh24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -395.31943393, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-28001.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-28002", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-28002" }, { "name": "ICSD", "value": "32544" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-28002" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Rubidium heptabromodimanganate(II)" ], "chemicalFormula": "Rb3Mn2Br7", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.778694124200314, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 406.75619994497316, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.2917560210632182, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.021116181111110244, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1275, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8333333416666666, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4/mmm", "name": "Space Group" }, { "scalars": 139, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Rb3Mn2Br7", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -48.11896432, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-28002.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-28003", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-28003" }, { "name": "ICSD", "value": "32569" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-28003" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Oxonium trihydrogentetrafluoride" ], "chemicalFormula": "H6OF4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.5665458978985733, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 207.84621763465012, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.7798906261572724, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 7.3988000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H12O2F8", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -97.86531062, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-28003.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-28005", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-28005" }, { "name": "ICSD", "value": "32586" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-28005" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Arsenic sulfate" ], "chemicalFormula": "As2(SO4)3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.7934664602816794, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 1041.526768903761, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.8028860921875007, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.5725, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "As8S12O48", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -404.62926124, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-28005.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-28006", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-28006" }, { "name": "ICSD", "value": "32619" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-28006" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Calcium copper arsenide (1/4/2)" ], "chemicalFormula": "Ca(Cu2As)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 6.521876005453599, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 113.07390220265296, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.34607117999999965, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.003336700714285712, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "R-3m", "name": "Space Group" }, { "scalars": 166, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ca1Cu4As2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -30.13258888, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-28006.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-28007", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-28007" }, { "name": "ICSD", "value": "32648" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-28007" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Barium dithiomercurate" ], "chemicalFormula": "BaHgS2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.706249615979261, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 467.98842427205415, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.4874895682812501, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1569, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pmc2_1", "name": "Space Group" }, { "scalars": 26, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mm2", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Ba4Hg4S8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -60.43713478, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-28007.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2801", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2801" }, { "name": "ICSD", "value": "102124" }, { "name": "ICSD", "value": "620830" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2801" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Cerium copper (1/2)" ], "chemicalFormula": "CeCu2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 8.065457076028368, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 110.02706475776363, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.1500358516666663, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.000300000000000189, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.06691011666666667, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Imma", "name": "Space Group" }, { "scalars": 74, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "mmm", "name": "Point Group" }, { "scalars": "orthorhombic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "Ce2Cu4", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -29.17606963, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2801.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-28011", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-28011" }, { "name": "ICSD", "value": "33531" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-28011" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dithallium ditin sulfide" ], "chemicalFormula": "Tl2Sn2S3", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.94852031831901, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 414.4740120456097, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.6915237638839287, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.8384999999999998, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2/c", "name": "Space Group" }, { "scalars": 15, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Tl4Sn4S6", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -55.97293891, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-28011.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-28012", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-28012" }, { "name": "ICSD", "value": "33543" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-28012" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "(Fluoronitrido)pentafluororhenium(VII)" ], "chemicalFormula": "ReNF6", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.115087227098385, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 507.15636415611687, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.9614354386900001, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.22790874532751904, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.3175999999999997, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Re4N4F24", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -178.44286126, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-28012.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-28013", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-28013" }, { "name": "ICSD", "value": "33673" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-28013" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Manganese iodide" ], "chemicalFormula": "MnI2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.732378975127231, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 108.33586828707426, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.45664867045977015, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 1.1707, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 1.6666669333333333, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-3m1", "name": "Space Group" }, { "scalars": 164, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-3m", "name": "Point Group" }, { "scalars": "trigonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 38.0, 12.0, 1.0, 0.0, 0.0, 0.0 ], [ 12.0, 38.0, 1.0, -0.0, -0.0, 0.0 ], [ 1.0, 1.0, 4.0, 0.0, 0.0, 0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, -0.0 ], [ 0.0, -0.0, 0.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 0.0, 13.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 28.9, -8.6, -6.0, -8.7, 0.0, -0.0 ], [ -8.6, 28.9, -6.0, 8.7, 0.0, -0.0 ], [ -6.0, -6.0, 261.6, -0.0, 0.0, 0.0 ], [ -8.7, 8.7, -0.0, 2174.4, -0.0, 0.0 ], [ 0.0, 0.0, 0.0, -0.0, 2174.4, -17.4 ], [ -0.0, -0.0, 0.0, 0.0, -17.4, 75.0 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 8.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 4.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 1.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 7.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.27, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 32.96, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Mn1I2", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -13.56741464, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-28013.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-28014", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-28014" }, { "name": "ICSD", "value": "34105" }, { "name": "ICSD", "value": "22123" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-28014" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Hydrogen bromide dihydrate", "Diaquahydrogen bromide" ], "chemicalFormula": "H5BrO2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.1181793281200743, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 366.7065770892737, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.1592071378875, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0010783481250005167, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.3774, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 5e-08, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/c", "name": "Space Group" }, { "scalars": 14, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "H20Br4O8", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -142.27132411, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-28014.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-28015", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-28015" }, { "name": "ICSD", "value": "41531" }, { "name": "ICSD", "value": "28067" }, { "name": "ICSD", "value": "28068" }, { "name": "ICSD", "value": "34253" }, { "name": "ICSD", "value": "41532" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-28015" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Deuterium peroxide", "Hydrogenperoxide", "Hydrogen peroxide" ], "chemicalFormula": "H2O2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.70681062303605, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 132.3701628359675, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.9570745005599992, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.08605061968749794, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 4.511, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P4_12_12", "name": "Space Group" }, { "scalars": 92, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "422", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "scalars": "H8O8", "name": "Full Formula" }, { "scalars": "hydroxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -75.09698865, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-28015.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-28016", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-28016" }, { "name": "ICSD", "value": "34361" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-28016" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Tetralithium nonagermanium oxide" ], "chemicalFormula": "Li4Ge9O20", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 4.278086708481724, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 388.73678098936006, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.1749425087878795, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0.01518848621211788, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.9382, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "C2", "name": "Space Group" }, { "scalars": 5, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Li4Ge9O20", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -205.67799933, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-28016.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-28017", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-28017" }, { "name": "ICSD", "value": "34441" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-28017" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "16-Sodium decatitanium oxide" ], "chemicalFormula": "Na8Ti5O14", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 3.284705732076484, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 654.4118064111406, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -2.8814250170679014, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.5098000000000003, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-1", "name": "Space Group" }, { "scalars": 2, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-1", "name": "Point Group" }, { "scalars": "triclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Na16Ti10O28", "name": "Full Formula" }, { "scalars": "oxide", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -374.11456944, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-28017.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-28018", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-28018" }, { "name": "ICSD", "value": "34607" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-28018" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Beryllium amide" ], "chemicalFormula": "Be(H2N)2", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 1.256183997586048, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 868.3736078768237, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.767945974712858, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 3.3225, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "I4_1/acd", "name": "Space Group" }, { "scalars": 142, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "4/mmm", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Be16H64N32", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -607.50580086, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-28018.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-28019", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-28019" }, { "name": "ICSD", "value": "35044" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-28019" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" } ], "names": [ "Dichromium(V) diniobium selenide" ], "chemicalFormula": "NbCrSe5", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 5.6316293025758615, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 318.2727149282751, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.5805610582812497, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.38913729999999996, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P2_1/m", "name": "Space Group" }, { "scalars": 11, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "2/m", "name": "Point Group" }, { "scalars": "monoclinic", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "scalars": "Nb2Cr2Se10", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -82.53200319, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-28019.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-2802", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-2802" }, { "name": "ICSD", "value": "104268" }, { "name": "ICSD", "value": "638837" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-2802" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" } ], "names": [ "Hafnium ruthenium (1/1)" ], "chemicalFormula": "HfRu", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 13.595493429868553, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 34.14515722797479, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -0.8331390950000017, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "Pm-3m", "name": "Space Group" }, { "scalars": 221, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "m-3m", "name": "Point Group" }, { "scalars": "cubic", "name": "Crystal System" }, { "scalars": 2, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 375.0, 107.0, 107.0, 0.0, 0.0, 0.0 ], [ 107.0, 375.0, 107.0, 0.0, 0.0, 0.0 ], [ 107.0, 107.0, 375.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 78.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 78.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 78.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 3.1, -0.7, -0.7, 0.0, 0.0, 0.0 ], [ -0.7, 3.1, -0.7, 0.0, 0.0, 0.0 ], [ -0.7, -0.7, 3.1, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 12.8, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 12.8, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 12.8 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 97.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 94.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 197.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 100.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 0.36, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "scalars": "Hf1Ru1", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -20.88721019, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-2802.cif" } ], "name": "CIF File" } ] }, { "category": "system.chemical", "uid": "mp-28020", "tags": "MaterialsProjectDB-2.0.0", "ids": [ { "name": "Materials Project", "value": "mp-28020" }, { "name": "ICSD", "value": "35050" } ], "references": [ { "url": "https://www.materialsproject.org/materials/mp-28020" }, { "doi": "10.1063/1.4812323", "title": "The Materials Project: A materials genome approach to accelerating materials innovation" }, { "doi": "10.1038/sdata.2015.9", "title": "Charting the complete elastic properties of inorganic crystalline compounds" }, { "doi": "10.1038/sdata.2015.53", "title": "A database to enable discovery and design of piezoelectric materials" } ], "names": [ "Copper(I) tetrachloroaluminate" ], "chemicalFormula": "AlCuCl4", "properties": [ { "datatype": "COMPUTATIONAL", "scalars": 2.4788920240443337, "units": "g/cm$^3$", "name": "Density" }, { "datatype": "COMPUTATIONAL", "scalars": 311.2752334432311, "units": "$\\AA^3$", "name": "Unit Cell Volume" }, { "datatype": "COMPUTATIONAL", "scalars": -1.5615047721733333, "units": "eV/atom", "name": "Enthalpy of Formation" }, { "datatype": "COMPUTATIONAL", "scalars": 0, "units": "eV/atom", "name": "Energy Above Convex Hull" }, { "datatype": "COMPUTATIONAL", "scalars": 2.5112000000000005, "units": "eV", "name": "Band Gap" }, { "datatype": "COMPUTATIONAL", "scalars": 0.0, "units": "$\\mu_B$/atom", "name": "Total Magnetization" }, { "datatype": "COMPUTATIONAL", "scalars": "P-42c", "name": "Space Group" }, { "scalars": 112, "name": "Space Group Number" }, { "datatype": "COMPUTATIONAL", "scalars": "-42m", "name": "Point Group" }, { "scalars": "tetragonal", "name": "Crystal System" }, { "scalars": 3, "name": "Number of Elements" }, { "datatype": "COMPUTATIONAL", "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 17.0, 5.0, 11.0, 0.0, 0.0, 0.0 ], [ 5.0, 17.0, 11.0, 0.0, 0.0, 0.0 ], [ 11.0, 11.0, 24.0, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 9.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 9.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 4.0 ] ], "name": "Stiffness Tensor" }, { "datatype": "COMPUTATIONAL", "units": "$10^{-12}$Pa$^{-1}$", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "matrices": [ [ 89.4, 5.2, -45.1, 0.0, 0.0, 0.0 ], [ 5.2, 89.4, -45.1, 0.0, 0.0, 0.0 ], [ -45.1, -45.1, 84.8, 0.0, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 110.5, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 110.5, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 264.5 ] ], "name": "Compliance Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 12.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt-Reuss-Hill" }, { "datatype": "COMPUTATIONAL", "scalars": 11.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 5.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Reuss" }, { "datatype": "COMPUTATIONAL", "scalars": 13.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Bulk Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 6.0, "units": "GPa", "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Shear Modulus, Voigt" }, { "datatype": "COMPUTATIONAL", "scalars": 0.29, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Poisson's Ratio" }, { "datatype": "COMPUTATIONAL", "scalars": 1.21, "conditions": [ { "units": "eV", "scalars": "700", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "7000", "name": "$k$-point Density" } ], "name": "Elastic Anisotropy" }, { "datype": "COMPUTATIONAL", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Direction", "vecrs": [ 1.0, 1.0, 1.0 ] }, { "datatype": "COMPUTATIONAL", "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "matrices": [ [ 0.0, 0.0, 0.0, 0.047945, 0.0, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.047945, 0.0 ], [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.05847 ] ], "name": "Piezoelectric Tensor" }, { "datatype": "COMPUTATIONAL", "scalars": 0.029707, "units": "C/m$^2$", "conditions": [ { "units": "eV", "scalars": "1000", "name": "Plane Wave Cutoff" }, { "units": "per reciprocal atom", "scalars": "2000", "name": "$k$-point Density" } ], "name": "Piezoelectric Modulus" }, { "scalars": "Al2Cu2Cl8", "name": "Full Formula" }, { "scalars": "None", "name": "Oxide Type" }, { "datatype": "COMPUTATIONAL", "scalars": -44.46248328, "units": "eV", "name": "VASP Energy for Structure" }, { "files": [ { "relativePath": "mp_all_cif/mp-28020.cif" } ], "name": "CIF File" } ] } ]